diff --git a/master/_modules/index.html b/master/_modules/index.html
index 6db8428b0bf..2bdc0f61949 100644
--- a/master/_modules/index.html
+++ b/master/_modules/index.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -210,7 +210,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -223,7 +223,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
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index 65a93271b1b..ab3b1a25a58 100644
--- a/master/_modules/psi4/driver/aliases.html
+++ b/master/_modules/psi4/driver/aliases.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/aliases.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -385,7 +385,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/aliases.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -399,7 +399,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
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index b88fb8fd1fe..4d3cf2c3b4c 100644
--- a/master/_modules/psi4/driver/diatomic.html
+++ b/master/_modules/psi4/driver/diatomic.html
@@ -46,7 +46,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/diatomic.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -461,7 +461,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/diatomic.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -475,7 +475,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/driver.html b/master/_modules/psi4/driver/driver.html
index dc72a228668..a6032e325b3 100644
--- a/master/_modules/psi4/driver/driver.html
+++ b/master/_modules/psi4/driver/driver.html
@@ -46,7 +46,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2308,7 +2308,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2322,7 +2322,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/driver_cbs.html b/master/_modules/psi4/driver/driver_cbs.html
index 5c5e61c8011..d2a75690ef6 100644
--- a/master/_modules/psi4/driver/driver_cbs.html
+++ b/master/_modules/psi4/driver/driver_cbs.html
@@ -46,7 +46,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_cbs.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2012,7 +2012,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_cbs.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2026,7 +2026,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/driver_cbs_helper.html b/master/_modules/psi4/driver/driver_cbs_helper.html
index 0569970deec..546aad0b469 100644
--- a/master/_modules/psi4/driver/driver_cbs_helper.html
+++ b/master/_modules/psi4/driver/driver_cbs_helper.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_cbs_helper.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -893,7 +893,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_cbs_helper.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -907,7 +907,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/driver_findif.html b/master/_modules/psi4/driver/driver_findif.html
index 8deeae16227..50c7c4a5a27 100644
--- a/master/_modules/psi4/driver/driver_findif.html
+++ b/master/_modules/psi4/driver/driver_findif.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_findif.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1747,7 +1747,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/driver_findif.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1761,7 +1761,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/driver_nbody.html b/master/_modules/psi4/driver/driver_nbody.html
index 4ecc74dc9a9..fa807153f5e 100644
--- a/master/_modules/psi4/driver/driver_nbody.html
+++ b/master/_modules/psi4/driver/driver_nbody.html
@@ -46,7 +46,7 @@
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -1739,7 +1739,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 6a7614f5626..47261d7897a 100644
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -992,7 +992,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -970,7 +970,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -360,7 +360,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/_modules/psi4/driver/mdi_engine.html
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 7dd7515800a..932f8e507ea 100644
--- a/master/_modules/psi4/driver/molutil.html
+++ b/master/_modules/psi4/driver/molutil.html
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -505,7 +505,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+++ b/master/_modules/psi4/driver/p4util/exceptions.html
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-    <script src="../../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -759,7 +759,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index fbe52f313be..0d3512d8ff8 100644
--- a/master/_modules/psi4/driver/p4util/fchk.html
+++ b/master/_modules/psi4/driver/p4util/fchk.html
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-    <script src="../../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -5734,7 +5734,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../../../../_static/documentation_options.js?v=9f84cc5a"></script>
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/_modules/psi4/driver/task_planner.html
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-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/wrapper_autofrag.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -252,7 +252,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -266,7 +266,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/driver/wrapper_database.html b/master/_modules/psi4/driver/wrapper_database.html
index 7a0ea7146ff..2dc2e32b306 100644
--- a/master/_modules/psi4/driver/wrapper_database.html
+++ b/master/_modules/psi4/driver/wrapper_database.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../../_static/doctools.js?v=888ff710"></script>
     <script src="../../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/wrapper_database.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -832,7 +832,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/driver/wrapper_database.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -846,7 +846,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/psi4/extras.html b/master/_modules/psi4/extras.html
index c69aff85d25..c6ebcc02b43 100644
--- a/master/_modules/psi4/extras.html
+++ b/master/_modules/psi4/extras.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../_static/doctools.js?v=888ff710"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/extras.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -487,7 +487,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/psi4/extras.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -501,7 +501,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/qcdb/vib.html b/master/_modules/qcdb/vib.html
index c145e6b8ce1..873096c5ea7 100644
--- a/master/_modules/qcdb/vib.html
+++ b/master/_modules/qcdb/vib.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../_static/doctools.js?v=888ff710"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/qcdb/vib.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1419,7 +1419,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/qcdb/vib.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1433,7 +1433,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_modules/qcelemental/testing.html b/master/_modules/qcelemental/testing.html
index 7cd640b3efb..f9c5ba138f8 100644
--- a/master/_modules/qcelemental/testing.html
+++ b/master/_modules/qcelemental/testing.html
@@ -46,7 +46,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../../_static/doctools.js?v=888ff710"></script>
     <script src="../../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script src="../../_static/tabs.js?v=3030b3cb"></script>
@@ -92,7 +92,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/qcelemental/testing.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -776,7 +776,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/_modules/qcelemental/testing.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -790,7 +790,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/_static/documentation_options.js b/master/_static/documentation_options.js
index f7c52afbec4..9af475cc2d7 100644
--- a/master/_static/documentation_options.js
+++ b/master/_static/documentation_options.js
@@ -1,5 +1,5 @@
 const DOCUMENTATION_OPTIONS = {
-    VERSION: '991aa25',
+    VERSION: '74a3fa4',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
diff --git a/master/adc.html b/master/adc.html
index d59e460c7ed..f7a09cd3e5a 100644
--- a/master/adc.html
+++ b/master/adc.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/adc.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -505,7 +505,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/adc.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -519,7 +519,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/adcc.html b/master/adcc.html
index 597568a1a86..221622daa37 100644
--- a/master/adcc.html
+++ b/master/adcc.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/adcc.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -374,7 +374,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/adcc.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -388,7 +388,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/add_tests.html b/master/add_tests.html
index 2c5643dd8dc..1aa77d47327 100644
--- a/master/add_tests.html
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     &#169; Copyright 2007-2023, The Psi4 Project.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index df7d2749780..44afc4fe9de 100644
--- a/master/api/psi4.core.DCOPY.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 7ec33bcb7c2..a46b8157228 100644
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -466,7 +466,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -205,7 +205,7 @@ <h3>Navigation</h3>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 0ac98b2952e..9c0870121f5 100644
--- a/master/api/psi4.core.DROT.html
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.core.DSBMV.html
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.core.DSWAP.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -204,7 +204,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -327,7 +327,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -327,7 +327,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -517,7 +517,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -236,7 +236,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -278,7 +278,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
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@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -1125,7 +1125,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -266,7 +266,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -392,7 +392,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -293,7 +293,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -256,7 +256,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -465,7 +465,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -277,7 +277,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -268,7 +268,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -268,7 +268,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -247,7 +247,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -907,7 +907,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -397,7 +397,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -247,7 +247,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -228,7 +228,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -267,7 +267,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -267,7 +267,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -241,7 +241,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -255,7 +255,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -238,7 +238,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -220,7 +220,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -595,7 +595,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -243,7 +243,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -483,7 +483,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -255,7 +255,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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@@ -220,7 +220,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.PsiException.html
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -271,7 +271,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -266,7 +266,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -279,7 +279,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -246,7 +246,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -238,7 +238,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -225,7 +225,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -239,7 +239,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.basis_helper.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index cc1e96731f3..d5ac545fd35 100644
--- a/master/api/psi4.driver.cbs.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -241,7 +241,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -241,7 +241,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -244,7 +244,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -231,7 +231,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -235,7 +235,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -2743,7 +2743,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -272,7 +272,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index b7885c24427..832b738a433 100644
--- a/master/api/psi4.driver.fcidump.html
+++ b/master/api/psi4.driver.fcidump.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -245,7 +245,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -242,7 +242,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -230,7 +230,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -307,7 +307,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -307,7 +307,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -307,7 +307,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.gdma.html
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -242,7 +242,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.geometry.html
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -232,7 +232,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.get_memory.html
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -223,7 +223,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index f3e7f8966bd..2e9c221ff14 100644
--- a/master/api/psi4.driver.gradient.html
+++ b/master/api/psi4.driver.gradient.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -223,7 +223,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.hessian.html
+++ b/master/api/psi4.driver.hessian.html
@@ -47,7 +47,7 @@
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -242,7 +242,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 93fd518db85..1341063234d 100644
--- a/master/api/psi4.driver.ipi_broker.html
+++ b/master/api/psi4.driver.ipi_broker.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -217,7 +217,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -231,7 +231,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.levenshtein.html
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -215,7 +215,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -229,7 +229,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index c4404d34893..cb438c6477c 100644
--- a/master/api/psi4.driver.libint2_configuration.html
+++ b/master/api/psi4.driver.libint2_configuration.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -216,7 +216,7 @@ <h3>Navigation</h3>
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@@ -230,7 +230,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 2c77dec04cd..6e3cbcdb8b7 100644
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+++ b/master/api/psi4.driver.libint2_print_out.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -222,7 +222,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -228,7 +228,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -281,7 +281,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -238,7 +238,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -512,7 +512,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -235,7 +235,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -239,7 +239,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -245,7 +245,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.p4util.fcidump_from_file.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -242,7 +242,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -230,7 +230,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -222,7 +222,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.format_molecule_for_input.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -236,7 +236,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.format_options_for_input.html b/master/api/psi4.driver.p4util.format_options_for_input.html
index 10adc0009e5..ece0a5a941f 100644
--- a/master/api/psi4.driver.p4util.format_options_for_input.html
+++ b/master/api/psi4.driver.p4util.format_options_for_input.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.format_options_for_input.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -222,7 +222,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.format_options_for_input.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -236,7 +236,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.free_atom_volumes.html b/master/api/psi4.driver.p4util.free_atom_volumes.html
index 8110d97bbb2..958fad3d687 100644
--- a/master/api/psi4.driver.p4util.free_atom_volumes.html
+++ b/master/api/psi4.driver.p4util.free_atom_volumes.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.free_atom_volumes.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -215,7 +215,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.free_atom_volumes.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -229,7 +229,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.get_memory.html b/master/api/psi4.driver.p4util.get_memory.html
index dfbd0c7ed2f..115510672a8 100644
--- a/master/api/psi4.driver.p4util.get_memory.html
+++ b/master/api/psi4.driver.p4util.get_memory.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.get_memory.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -209,7 +209,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.get_memory.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -223,7 +223,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.get_psifile.html b/master/api/psi4.driver.p4util.get_psifile.html
index 8491edb45d8..0d7a07b5f1f 100644
--- a/master/api/psi4.driver.p4util.get_psifile.html
+++ b/master/api/psi4.driver.p4util.get_psifile.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.get_psifile.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -124,7 +124,7 @@ <h3>Navigation</h3>
 <h1>get_psifile<a class="headerlink" href="#get-psifile" title="Link to this heading">¶</a></h1>
 <dl class="py function">
 <dt class="sig sig-object py" id="psi4.driver.p4util.get_psifile">
-<span class="sig-prename descclassname"><span class="pre">psi4.driver.p4util.</span></span><span class="sig-name descname"><span class="pre">get_psifile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileno</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pidspace</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'15328'</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/psi4/driver/p4util/procutil.html#get_psifile"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#psi4.driver.p4util.get_psifile" title="Link to this definition">¶</a></dt>
+<span class="sig-prename descclassname"><span class="pre">psi4.driver.p4util.</span></span><span class="sig-name descname"><span class="pre">get_psifile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileno</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pidspace</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'15210'</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/psi4/driver/p4util/procutil.html#get_psifile"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#psi4.driver.p4util.get_psifile" title="Link to this definition">¶</a></dt>
 <dd><p>Form full path and filename for psi scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -218,7 +218,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.get_psifile.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -232,7 +232,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.getattr_ignorecase.html b/master/api/psi4.driver.p4util.getattr_ignorecase.html
index eb156470f97..1a2487a480b 100644
--- a/master/api/psi4.driver.p4util.getattr_ignorecase.html
+++ b/master/api/psi4.driver.p4util.getattr_ignorecase.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.getattr_ignorecase.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -219,7 +219,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.getattr_ignorecase.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="../index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/api/psi4.driver.p4util.hamiltonian_solver.html b/master/api/psi4.driver.p4util.hamiltonian_solver.html
index c9635d7eb05..8d8686bce30 100644
--- a/master/api/psi4.driver.p4util.hamiltonian_solver.html
+++ b/master/api/psi4.driver.p4util.hamiltonian_solver.html
@@ -47,7 +47,7 @@
     <link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/font-awesome/4.4.0/css/font-awesome.min.css" type="text/css" />
     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="../_static/doctools.js?v=888ff710"></script>
     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
     <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/api/psi4.driver.p4util.hamiltonian_solver.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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     &#169; Copyright 2007-2023, The Psi4 Project.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -229,7 +229,7 @@ <h3>Navigation</h3>
 
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index c0e14d8638e..070e0f90693 100644
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@@ -238,7 +238,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -224,7 +224,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 06664ec97d5..2873c407fa0 100644
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -235,7 +235,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -219,7 +219,7 @@ <h3>Navigation</h3>
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 0564a799a68..21e30276131 100644
--- a/master/api/psi4.driver.p4util.prefactor_opa.html
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -244,7 +244,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 72c32258200..2f4b695a8f6 100644
--- a/master/api/psi4.driver.p4util.spectrum.html
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -281,7 +281,7 @@ <h3>Navigation</h3>
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@@ -295,7 +295,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 12361ab5d52..824144cfa9b 100644
--- a/master/api/psi4.driver.p4util.state_to_atomicinput.html
+++ b/master/api/psi4.driver.p4util.state_to_atomicinput.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -237,7 +237,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.pcm_helper.html
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -224,7 +224,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 6cd83d7dd11..f1a6da9f070 100644
--- a/master/api/psi4.driver.process_input.html
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -235,7 +235,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.prop.html
+++ b/master/api/psi4.driver.prop.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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@@ -362,7 +362,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index b6437e1abba..13838c2cc0c 100644
--- a/master/api/psi4.driver.properties.html
+++ b/master/api/psi4.driver.properties.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="../_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -348,7 +348,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -248,7 +248,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -241,7 +241,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.sanitize_method.html
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@@ -227,7 +227,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -230,7 +230,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/api/psi4.driver.scf_helper.html
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -223,7 +223,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -220,7 +220,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/api/psi4.driver.set_memory.html
+++ b/master/api/psi4.driver.set_memory.html
@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -233,7 +233,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -242,7 +242,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -349,7 +349,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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@@ -47,7 +47,7 @@
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-    <script src="../_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -215,7 +215,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="../_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -214,7 +214,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     &#169; Copyright 2007-2023, The Psi4 Project.
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
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@@ -1040,7 +1040,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 49cf6cad57e..b7accfa12cc 100644
--- a/master/build_faq.html
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/build_planning.html
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/capabilities.html
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@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/cbs.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -1567,7 +1567,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+++ b/master/conda.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/conda.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -651,7 +651,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -665,7 +665,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/cppe.html b/master/cppe.html
index 1e8b6078ecc..ad971c45bb2 100644
--- a/master/cppe.html
+++ b/master/cppe.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -470,7 +470,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -484,7 +484,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/cubeprop.html b/master/cubeprop.html
index c3c7dc03331..7becd9172e0 100644
--- a/master/cubeprop.html
+++ b/master/cubeprop.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/cubeprop.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -530,7 +530,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -544,7 +544,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/customizing.html b/master/customizing.html
index 31ba6ae8593..4aee7ff9fa8 100644
--- a/master/customizing.html
+++ b/master/customizing.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/customizing.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -203,7 +203,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/customizing.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -216,7 +216,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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diff --git a/master/db.html b/master/db.html
index c57c225bc8c..fbea4068abc 100644
--- a/master/db.html
+++ b/master/db.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1166,7 +1166,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/db.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1180,7 +1180,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/dct.html b/master/dct.html
index ab9db84bd04..9a3bd0da063 100644
--- a/master/dct.html
+++ b/master/dct.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/dct.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -519,7 +519,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/dct.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -533,7 +533,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/ddx.html b/master/ddx.html
index 9df2d9de80f..bc584d5d83c 100644
--- a/master/ddx.html
+++ b/master/ddx.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/ddx.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -669,7 +669,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/ddx.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -683,7 +683,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/detci.html b/master/detci.html
index 9e4bedd25cd..2dd5e419d4f 100644
--- a/master/detci.html
+++ b/master/detci.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -622,7 +622,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/dfmp2.html b/master/dfmp2.html
index f84b5f9974c..dfc52b45342 100644
--- a/master/dfmp2.html
+++ b/master/dfmp2.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -529,7 +529,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -543,7 +543,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/dft.html b/master/dft.html
index 5d20a6efd92..dd860608109 100644
--- a/master/dft.html
+++ b/master/dft.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -1561,7 +1561,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/dft_byfunctional.html b/master/dft_byfunctional.html
index 92eeae53053..6e14cec215d 100644
--- a/master/dft_byfunctional.html
+++ b/master/dft_byfunctional.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -17598,7 +17598,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/dftd3.html b/master/dftd3.html
index c68d481e7d5..ad2d7d2ef7e 100644
--- a/master/dftd3.html
+++ b/master/dftd3.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -952,7 +952,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -966,7 +966,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/dftnl.html b/master/dftnl.html
index b93028747d4..1f919f6aee8 100644
--- a/master/dftnl.html
+++ b/master/dftnl.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -229,7 +229,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -243,7 +243,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/diatomic.html b/master/diatomic.html
index fe1dff6477c..41884f40aa5 100644
--- a/master/diatomic.html
+++ b/master/diatomic.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -232,7 +232,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -246,7 +246,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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diff --git a/master/dkh.html b/master/dkh.html
index 76c469610c9..1c94a06a1b6 100644
--- a/master/dkh.html
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@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -359,7 +359,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/dlpnomp2.html
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@@ -358,7 +358,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -299,7 +299,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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diff --git a/master/external.html b/master/external.html
index 8962f908680..f778ef18c5a 100644
--- a/master/external.html
+++ b/master/external.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/external_apis.html
+++ b/master/external_apis.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -98,7 +98,7 @@ <h3>Navigation</h3>
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@@ -492,7 +492,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index 82f7ee0b215..0b63b34c00c 100644
--- a/master/fchk.html
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -287,7 +287,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index a6f91eba283..b3e5589b094 100644
--- a/master/fisapt.html
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@@ -47,7 +47,7 @@
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -638,7 +638,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+++ b/master/fnocc.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -1316,7 +1316,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index cfe5e0af6d3..9958edb6dd3 100644
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -749,7 +749,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index f7c1fed5df6..ab97ba8bf2b 100644
--- a/master/gau2grid.html
+++ b/master/gau2grid.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -292,7 +292,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index e784314c329..b92b764a788 100644
--- a/master/gcp.html
+++ b/master/gcp.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -350,7 +350,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index e53f90fbaff..802d282d65e 100644
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -433,7 +433,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -10030,7 +10030,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 77c7e213bad..c62e83a0ee1 100644
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -3178,7 +3178,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -463,7 +463,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/index_tutorials.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -222,7 +222,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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index 9f2ac399652..520ecb01b21 100644
--- a/master/intercalls.html
+++ b/master/intercalls.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -280,7 +280,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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--- a/master/interfacing.html
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@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -366,7 +366,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/introduction.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2862,7 +2862,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -2875,7 +2875,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/libefp.html b/master/libefp.html
index ce5ce8bfa18..2fc6bd2d509 100644
--- a/master/libefp.html
+++ b/master/libefp.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/libefp.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -487,7 +487,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -501,7 +501,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/libint.html b/master/libint.html
index bcfb146d42e..ad33353ffc4 100644
--- a/master/libint.html
+++ b/master/libint.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -310,7 +310,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -324,7 +324,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/libxc.html b/master/libxc.html
index 2d9cac9737d..b48502c94e8 100644
--- a/master/libxc.html
+++ b/master/libxc.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -280,7 +280,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -294,7 +294,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <!-- cloud_sptheme 1.4 -->
diff --git a/master/manage_addon.html b/master/manage_addon.html
index 844c57dde91..80a4655b157 100644
--- a/master/manage_addon.html
+++ b/master/manage_addon.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/manage_addon.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -468,7 +468,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/manage_addon.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -482,7 +482,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/manage_git.html b/master/manage_git.html
index 625c2b0f01f..15cf1e84017 100644
--- a/master/manage_git.html
+++ b/master/manage_git.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -524,7 +524,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/manage_git.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -538,7 +538,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/manage_index.html b/master/manage_index.html
index f363af0e68b..1abeba1c760 100644
--- a/master/manage_index.html
+++ b/master/manage_index.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/manage_index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -239,7 +239,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/manage_index.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -252,7 +252,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/manage_release.html b/master/manage_release.html
index 088ad84f23b..48b61f85fff 100644
--- a/master/manage_release.html
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@@ -47,7 +47,7 @@
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-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
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@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/optking.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -1120,7 +1120,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1134,7 +1134,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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diff --git a/master/pcmsolver.html b/master/pcmsolver.html
index 8906100d62d..1bd5bbc1e36 100644
--- a/master/pcmsolver.html
+++ b/master/pcmsolver.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/pcmsolver.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -407,7 +407,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/pcmsolver.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -421,7 +421,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/pep0001.html b/master/pep0001.html
index a577f045686..3d24dfde8a6 100644
--- a/master/pep0001.html
+++ b/master/pep0001.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -278,7 +278,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/pep0001.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -292,7 +292,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/plugin_psi4fockci.html b/master/plugin_psi4fockci.html
index 79322a69ac7..11cd1f7a257 100644
--- a/master/plugin_psi4fockci.html
+++ b/master/plugin_psi4fockci.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/plugin_psi4fockci.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -261,7 +261,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -275,7 +275,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/plugin_snsmp2.html b/master/plugin_snsmp2.html
index 65f139994e8..197163be0ad 100644
--- a/master/plugin_snsmp2.html
+++ b/master/plugin_snsmp2.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/plugin_snsmp2.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
     <li class="nav-item nav-item-0"><a href="index.html">
         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -264,7 +264,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/plugin_snsmp2.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -278,7 +278,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/plugin_v2rdm_casscf.html b/master/plugin_v2rdm_casscf.html
index 4a0b55d27a0..91a652379b3 100644
--- a/master/plugin_v2rdm_casscf.html
+++ b/master/plugin_v2rdm_casscf.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/plugin_v2rdm_casscf.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -229,7 +229,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -243,7 +243,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/plugins.html b/master/plugins.html
index edc534c33ed..e60d5c0e8e9 100644
--- a/master/plugins.html
+++ b/master/plugins.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/plugins.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -390,7 +390,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -404,7 +404,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     </div>
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diff --git a/master/prog_help.html b/master/prog_help.html
index 8a9bcd82fa4..ba79c6feec9 100644
--- a/master/prog_help.html
+++ b/master/prog_help.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -230,7 +230,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/prog_integrals.html b/master/prog_integrals.html
index d65577de4ca..d00c062cd87 100644
--- a/master/prog_integrals.html
+++ b/master/prog_integrals.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -666,7 +666,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index d3e8e8c46b9..c763dc59276 100644
--- a/master/prog_intro.html
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@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -227,7 +227,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/prog_newcode.html b/master/prog_newcode.html
index 5e0e9e5c9b6..b6b0361de48 100644
--- a/master/prog_newcode.html
+++ b/master/prog_newcode.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -250,7 +250,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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+++ b/master/prog_setup.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -217,7 +217,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
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diff --git a/master/prog_style_c.html b/master/prog_style_c.html
index f0efaa90304..69916f7fcb3 100644
--- a/master/prog_style_c.html
+++ b/master/prog_style_c.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -304,7 +304,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/prog_style_py.html b/master/prog_style_py.html
index 39e018e7bbc..95105d4a105 100644
--- a/master/prog_style_py.html
+++ b/master/prog_style_py.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -213,7 +213,7 @@ <h3>Navigation</h3>
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@@ -227,7 +227,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/prog_tour.html b/master/prog_tour.html
index 45109b93b4e..5f20e4dab23 100644
--- a/master/prog_tour.html
+++ b/master/prog_tour.html
@@ -47,7 +47,7 @@
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     <link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Noticia+Text:400,i,b,bi|Open+Sans:400,i,b,bi|Roboto+Mono:400,i,b,bi&amp;display=swap" type="text/css" />
     
-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -254,7 +254,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -268,7 +268,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/prog_ways_to_add.html b/master/prog_ways_to_add.html
index 44bfe5336ac..a1b839560cd 100644
--- a/master/prog_ways_to_add.html
+++ b/master/prog_ways_to_add.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -295,7 +295,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -309,7 +309,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/prog_welcome.html b/master/prog_welcome.html
index 490adb1f539..a08937d37f0 100644
--- a/master/prog_welcome.html
+++ b/master/prog_welcome.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -218,7 +218,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/prop.html b/master/prop.html
index 9fc144d6fb5..f27d8719a2f 100644
--- a/master/prop.html
+++ b/master/prop.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -339,7 +339,7 @@ <h3>Navigation</h3>
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     <li><a href="http://github.com/psi4/psi4/edit/master/doc/sphinxman/source/prop.rst"><i class="fa fa-pencil fa-lg"></i></a></li>
     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -353,7 +353,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/psi4api.html b/master/psi4api.html
index 2661acbb905..f84d674d759 100644
--- a/master/psi4api.html
+++ b/master/psi4api.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1622,7 +1622,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1635,7 +1635,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/psiapi.html b/master/psiapi.html
index d8b134ed799..309acfbb92d 100644
--- a/master/psiapi.html
+++ b/master/psiapi.html
@@ -48,7 +48,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -103,7 +103,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -571,7 +571,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -585,7 +585,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
     </div>
     <!-- cloud_sptheme 1.4 -->
diff --git a/master/psimrcc.html b/master/psimrcc.html
index e92ea6b4f16..6d28c91045c 100644
--- a/master/psimrcc.html
+++ b/master/psimrcc.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
     <script src="_static/doctools.js?v=888ff710"></script>
     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -353,7 +353,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -367,7 +367,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index c3c210b8f08..34276f001e4 100644
--- a/master/psipep.html
+++ b/master/psipep.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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@@ -206,7 +206,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/psithonfunc.html
+++ b/master/psithonfunc.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -259,7 +259,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/psithoninput.html
+++ b/master/psithoninput.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -103,7 +103,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -678,7 +678,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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--- a/master/psithonmol.html
+++ b/master/psithonmol.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -914,7 +914,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/py-modindex.html b/master/py-modindex.html
index a7493381d3b..5ddfc664e2f 100644
--- a/master/py-modindex.html
+++ b/master/py-modindex.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -95,7 +95,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -223,7 +223,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/quickaddalias.html b/master/quickaddalias.html
index 0e98dbf924b..9d3e2838cbf 100644
--- a/master/quickaddalias.html
+++ b/master/quickaddalias.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
+    <li><a href="http://github.com/psi4/psi4/tree/74a3fa4">1.9a1.dev70</a></li>
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@@ -292,7 +292,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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diff --git a/master/quickadddatabase.html b/master/quickadddatabase.html
index 27d982ca35c..b03c939f92d 100644
--- a/master/quickadddatabase.html
+++ b/master/quickadddatabase.html
@@ -47,7 +47,7 @@
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -252,7 +252,7 @@ <h3>Navigation</h3>
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@@ -266,7 +266,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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     <div class="footer" role="contentinfo">
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+      Last updated on Thursday, 23 November 2023 08:31AM.
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     <div class="footer" role="contentinfo">
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     &#169; Copyright 2007-2023, The Psi4 Project.
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"api/psi4.core.scfhess", "api/psi4.core.set_active_molecule", "api/psi4.core.set_array_variable", "api/psi4.core.set_datadir", "api/psi4.core.set_global_option", "api/psi4.core.set_global_option_python", "api/psi4.core.set_local_option", "api/psi4.core.set_local_option_python", "api/psi4.core.set_memory_bytes", "api/psi4.core.set_num_threads", "api/psi4.core.set_output_file", "api/psi4.core.set_psi_file_prefix", "api/psi4.core.set_scalar_variable", "api/psi4.core.set_variable", "api/psi4.core.test_matrix_dpd_interface", "api/psi4.core.timer_off", "api/psi4.core.timer_on", "api/psi4.core.triplet", "api/psi4.core.tstart", "api/psi4.core.tstop", "api/psi4.core.variable", "api/psi4.core.variables", "api/psi4.core.version", "api/psi4.driver.AtomicComputer", "api/psi4.driver.ConvergenceError", "api/psi4.driver.EmpiricalDispersion", "api/psi4.driver.ManagedMethodError", "api/psi4.driver.MissingMethodError", "api/psi4.driver.OptimizationConvergenceError", "api/psi4.driver.ParsingError", "api/psi4.driver.PastureRequiredError", "api/psi4.driver.PsiException", "api/psi4.driver.QMMM", "api/psi4.driver.QMMMbohr", "api/psi4.driver.SCFConvergenceError", "api/psi4.driver.TDSCFConvergenceError", "api/psi4.driver.TestComparisonError", "api/psi4.driver.UpgradeHelper", "api/psi4.driver.ValidationError", "api/psi4.driver.activate", "api/psi4.driver.banner", "api/psi4.driver.basis_helper", "api/psi4.driver.cbs", "api/psi4.driver.compare_fchkfiles", "api/psi4.driver.compare_fcidumps", "api/psi4.driver.compare_moldenfiles", "api/psi4.driver.copy_file_from_scratch", "api/psi4.driver.copy_file_to_scratch", "api/psi4.driver.create_plugin", "api/psi4.driver.cubeprop", "api/psi4.driver.docs_table_link", "api/psi4.driver.dynamic_variable_bind", "api/psi4.driver.energies_from_fcidump", "api/psi4.driver.energy", "api/psi4.driver.fchk", "api/psi4.driver.fcidump", "api/psi4.driver.fcidump_from_file", "api/psi4.driver.find_approximate_string_matches", "api/psi4.driver.freq", "api/psi4.driver.frequencies", "api/psi4.driver.frequency", "api/psi4.driver.gdma", "api/psi4.driver.geometry", "api/psi4.driver.get_memory", "api/psi4.driver.gradient", "api/psi4.driver.hessian", "api/psi4.driver.ipi_broker", "api/psi4.driver.levenshtein", "api/psi4.driver.libint2_configuration", "api/psi4.driver.libint2_print_out", "api/psi4.driver.mdi_run", "api/psi4.driver.message_box", "api/psi4.driver.molden", "api/psi4.driver.molecule_get_attr", "api/psi4.driver.molecule_set_attr", "api/psi4.driver.oeprop", "api/psi4.driver.opt", "api/psi4.driver.optimize", "api/psi4.driver.optimize_geometric", "api/psi4.driver.p4util.DIIS", "api/psi4.driver.p4util.Gaussian", "api/psi4.driver.p4util.InPsight", "api/psi4.driver.p4util.Lineshape", "api/psi4.driver.p4util.Lorentzian", "api/psi4.driver.p4util.OptionState", "api/psi4.driver.p4util.OptionsState", "api/psi4.driver.p4util.OptionsStateCM", "api/psi4.driver.p4util.SolverEngine", "api/psi4.driver.p4util.all_casings", "api/psi4.driver.p4util.array_to_matrix", "api/psi4.driver.p4util.banner", "api/psi4.driver.p4util.basis_helper", "api/psi4.driver.p4util.block_diagonal_array", "api/psi4.driver.p4util.cg_solver", "api/psi4.driver.p4util.compare_fchkfiles", "api/psi4.driver.p4util.compare_fcidumps", "api/psi4.driver.p4util.compare_moldenfiles", "api/psi4.driver.p4util.copy_file_from_scratch", "api/psi4.driver.p4util.copy_file_to_scratch", "api/psi4.driver.p4util.cubeprop", "api/psi4.driver.p4util.davidson_solver", "api/psi4.driver.p4util.docs_table_link", "api/psi4.driver.p4util.drop_duplicates", "api/psi4.driver.p4util.energies_from_fcidump", "api/psi4.driver.p4util.expand_psivars", "api/psi4.driver.p4util.fcidump", "api/psi4.driver.p4util.fcidump_from_file", "api/psi4.driver.p4util.find_approximate_string_matches", "api/psi4.driver.p4util.format_molecule_for_input", "api/psi4.driver.p4util.format_options_for_input", "api/psi4.driver.p4util.free_atom_volumes", "api/psi4.driver.p4util.get_memory", "api/psi4.driver.p4util.get_psifile", "api/psi4.driver.p4util.getattr_ignorecase", "api/psi4.driver.p4util.hamiltonian_solver", "api/psi4.driver.p4util.hold_options_state", "api/psi4.driver.p4util.import_ignorecase", "api/psi4.driver.p4util.kwargs_lower", "api/psi4.driver.p4util.levenshtein", "api/psi4.driver.p4util.libint2_configuration", "api/psi4.driver.p4util.libint2_print_out", "api/psi4.driver.p4util.mat2arr", "api/psi4.driver.p4util.message_box", "api/psi4.driver.p4util.oeprop", "api/psi4.driver.p4util.pcm_helper", "api/psi4.driver.p4util.plump_qcvar", "api/psi4.driver.p4util.prefactor_ecd", "api/psi4.driver.p4util.prefactor_opa", "api/psi4.driver.p4util.prepare_options_for_modules", "api/psi4.driver.p4util.prepare_options_for_set_options", "api/psi4.driver.p4util.provenance_stamp", "api/psi4.driver.p4util.sanitize_method", "api/psi4.driver.p4util.set_memory", "api/psi4.driver.p4util.set_module_options", "api/psi4.driver.p4util.set_options", "api/psi4.driver.p4util.spectrum", "api/psi4.driver.p4util.state_to_atomicinput", "api/psi4.driver.pcm_helper", "api/psi4.driver.process_input", "api/psi4.driver.prop", "api/psi4.driver.properties", "api/psi4.driver.qcdb.vib.compare_vibinfos", "api/psi4.driver.qcdb.vib.filter_nonvib", "api/psi4.driver.qcdb.vib.filter_omega_to_real", "api/psi4.driver.qcdb.vib.harmonic_analysis", "api/psi4.driver.qcdb.vib.hessian_symmetrize", "api/psi4.driver.qcdb.vib.print_molden_vibs", "api/psi4.driver.qcdb.vib.print_vibs", "api/psi4.driver.qcdb.vib.thermo", "api/psi4.driver.sanitize_method", "api/psi4.driver.sanitize_name", "api/psi4.driver.scf_helper", "api/psi4.driver.scf_wavefunction_factory", "api/psi4.driver.set_memory", "api/psi4.driver.set_module_options", "api/psi4.driver.set_options", "api/psi4.driver.tdscf", "api/psi4.driver.vibanal_wfn", "appendices", "autodir_options_c/adc__cutoff_amps_print", "autodir_options_c/adc__gauge", "autodir_options_c/adc__kind", "autodir_options_c/adc__max_num_vecs", "autodir_options_c/adc__maxiter", "autodir_options_c/adc__num_core_orbitals", "autodir_options_c/adc__num_guesses", "autodir_options_c/adc__r_convergence", "autodir_options_c/adc__reference", "autodir_options_c/adc__roots_per_irrep", "autodir_options_c/ccdensity__ao_basis", "autodir_options_c/ccdensity__cachelevel", "autodir_options_c/ccdensity__debug", "autodir_options_c/ccdensity__gauge", "autodir_options_c/ccdensity__ints_tolerance", "autodir_options_c/ccdensity__opdm_only", "autodir_options_c/ccdensity__opdm_relax", "autodir_options_c/ccdensity__prop_all", "autodir_options_c/ccdensity__prop_root", "autodir_options_c/ccdensity__prop_sym", "autodir_options_c/ccdensity__reference", "autodir_options_c/ccdensity__roots_per_irrep", "autodir_options_c/ccdensity__wfn", "autodir_options_c/ccdensity__write_nos", "autodir_options_c/ccdensity__xi", "autodir_options_c/ccdensity__xi_connect", "autodir_options_c/ccdensity__zeta", "autodir_options_c/ccenergy__abcd", "autodir_options_c/ccenergy__analyze", "autodir_options_c/ccenergy__ao_basis", "autodir_options_c/ccenergy__bccd_maxiter", "autodir_options_c/ccenergy__brueckner_orbs_r_convergence", "autodir_options_c/ccenergy__cachelevel", "autodir_options_c/ccenergy__cachetype", "autodir_options_c/ccenergy__cc_num_threads", "autodir_options_c/ccenergy__cc_os_scale", "autodir_options_c/ccenergy__cc_ss_scale", "autodir_options_c/ccenergy__diis", "autodir_options_c/ccenergy__e_convergence", "autodir_options_c/ccenergy__force_restart", "autodir_options_c/ccenergy__local", "autodir_options_c/ccenergy__local_cphf_cutoff", "autodir_options_c/ccenergy__local_cutoff", "autodir_options_c/ccenergy__local_method", "autodir_options_c/ccenergy__local_pairdef", "autodir_options_c/ccenergy__local_weakp", "autodir_options_c/ccenergy__maxiter", "autodir_options_c/ccenergy__mp2_amps_print", "autodir_options_c/ccenergy__mp2_os_scale", "autodir_options_c/ccenergy__mp2_ss_scale", "autodir_options_c/ccenergy__new_triples", "autodir_options_c/ccenergy__num_amps_print", "autodir_options_c/ccenergy__pair_energies_print", "autodir_options_c/ccenergy__property", "autodir_options_c/ccenergy__r_convergence", "autodir_options_c/ccenergy__reference", "autodir_options_c/ccenergy__restart", "autodir_options_c/ccenergy__scs_ccsd", "autodir_options_c/ccenergy__scs_mp2", "autodir_options_c/ccenergy__scsn_mp2", "autodir_options_c/ccenergy__semicanonical", "autodir_options_c/ccenergy__t2_coupled", "autodir_options_c/ccenergy__t3_ws_incore", "autodir_options_c/ccenergy__wfn", "autodir_options_c/cceom__abcd", "autodir_options_c/cceom__cachelevel", "autodir_options_c/cceom__cachetype", "autodir_options_c/cceom__cc3_follow_root", "autodir_options_c/cceom__cc_num_threads", "autodir_options_c/cceom__collapse_with_last", "autodir_options_c/cceom__collapse_with_last_cc3", "autodir_options_c/cceom__complex_tolerance", "autodir_options_c/cceom__e_convergence", "autodir_options_c/cceom__eom_guess", "autodir_options_c/cceom__eom_reference", "autodir_options_c/cceom__excitation_range", "autodir_options_c/cceom__full_matrix", "autodir_options_c/cceom__local", "autodir_options_c/cceom__local_cutoff", "autodir_options_c/cceom__local_do_singles", "autodir_options_c/cceom__local_filter_singles", "autodir_options_c/cceom__local_method", "autodir_options_c/cceom__local_preconditioner", "autodir_options_c/cceom__local_weakp", "autodir_options_c/cceom__maxiter", "autodir_options_c/cceom__new_triples", "autodir_options_c/cceom__num_amps_print", "autodir_options_c/cceom__overlap_check", "autodir_options_c/cceom__prop_root", "autodir_options_c/cceom__prop_sym", "autodir_options_c/cceom__r_convergence", "autodir_options_c/cceom__reference", "autodir_options_c/cceom__restart_eom_cc3", "autodir_options_c/cceom__rhf_triplets", "autodir_options_c/cceom__roots_per_irrep", "autodir_options_c/cceom__schmidt_add_residual_tolerance", "autodir_options_c/cceom__semicanonical", "autodir_options_c/cceom__singles_print", "autodir_options_c/cceom__ss_e_convergence", "autodir_options_c/cceom__ss_r_convergence", "autodir_options_c/cceom__ss_skip_diag", "autodir_options_c/cceom__ss_vecs_per_root", "autodir_options_c/cceom__t3_ws_incore", "autodir_options_c/cceom__vecs_cc3", "autodir_options_c/cceom__vecs_per_root", "autodir_options_c/cceom__wfn", "autodir_options_c/cchbar__cachelevel", "autodir_options_c/cchbar__eom_reference", "autodir_options_c/cchbar__t_amps", "autodir_options_c/cchbar__wabei_lowdisk", "autodir_options_c/cchbar__wfn", "autodir_options_c/cclambda__abcd", "autodir_options_c/cclambda__ao_basis", "autodir_options_c/cclambda__cachelevel", "autodir_options_c/cclambda__diis", "autodir_options_c/cclambda__jobtype", "autodir_options_c/cclambda__local", "autodir_options_c/cclambda__local_cphf_cutoff", "autodir_options_c/cclambda__local_cutoff", "autodir_options_c/cclambda__local_filter_singles", "autodir_options_c/cclambda__local_method", "autodir_options_c/cclambda__local_pairdef", "autodir_options_c/cclambda__local_weakp", "autodir_options_c/cclambda__maxiter", "autodir_options_c/cclambda__num_amps_print", "autodir_options_c/cclambda__prop_all", "autodir_options_c/cclambda__prop_root", "autodir_options_c/cclambda__prop_sym", "autodir_options_c/cclambda__r_convergence", "autodir_options_c/cclambda__restart", "autodir_options_c/cclambda__roots_per_irrep", "autodir_options_c/cclambda__sekino", "autodir_options_c/cclambda__wfn", "autodir_options_c/cclambda__zeta", "autodir_options_c/ccresponse__abcd", "autodir_options_c/ccresponse__analyze", "autodir_options_c/ccresponse__cachelevel", "autodir_options_c/ccresponse__diis", "autodir_options_c/ccresponse__gauge", "autodir_options_c/ccresponse__linear", "autodir_options_c/ccresponse__local", "autodir_options_c/ccresponse__local_cphf_cutoff", "autodir_options_c/ccresponse__local_cutoff", "autodir_options_c/ccresponse__local_filter_singles", "autodir_options_c/ccresponse__local_method", "autodir_options_c/ccresponse__local_pairdef", "autodir_options_c/ccresponse__local_weakp", "autodir_options_c/ccresponse__maxiter", "autodir_options_c/ccresponse__num_amps_print", "autodir_options_c/ccresponse__omega", "autodir_options_c/ccresponse__property", "autodir_options_c/ccresponse__r_convergence", "autodir_options_c/ccresponse__reference", "autodir_options_c/ccresponse__restart", "autodir_options_c/ccresponse__sekino", "autodir_options_c/ccresponse__wfn", "autodir_options_c/cctransort__ao_basis", "autodir_options_c/cctransort__cachelevel", "autodir_options_c/cctransort__delete_tei", "autodir_options_c/cctransort__reference", "autodir_options_c/cctransort__run_cctransort", "autodir_options_c/cctransort__semicanonical", "autodir_options_c/cctransort__wfn", "autodir_options_c/cctriples__cc_num_threads", "autodir_options_c/cctriples__reference", "autodir_options_c/cctriples__semicanonical", "autodir_options_c/cctriples__wfn", "autodir_options_c/cfour__cfour_abcdtype", "autodir_options_c/cfour__cfour_active_orbi", "autodir_options_c/cfour__cfour_anh_algorithm", "autodir_options_c/cfour__cfour_anh_derivatives", "autodir_options_c/cfour__cfour_anh_stepsize", "autodir_options_c/cfour__cfour_anh_symmetry", "autodir_options_c/cfour__cfour_anharmonic", "autodir_options_c/cfour__cfour_ao_ladders", "autodir_options_c/cfour__cfour_av_scf", "autodir_options_c/cfour__cfour_basis", "autodir_options_c/cfour__cfour_bruck_conv", "autodir_options_c/cfour__cfour_brueckner", "autodir_options_c/cfour__cfour_cache_recs", "autodir_options_c/cfour__cfour_calc_level", "autodir_options_c/cfour__cfour_cc_conv", "autodir_options_c/cfour__cfour_cc_exporder", "autodir_options_c/cfour__cfour_cc_extrapolation", "autodir_options_c/cfour__cfour_cc_maxcyc", "autodir_options_c/cfour__cfour_cc_program", "autodir_options_c/cfour__cfour_charge", "autodir_options_c/cfour__cfour_cis_conv", "autodir_options_c/cfour__cfour_continuum", "autodir_options_c/cfour__cfour_contraction", "autodir_options_c/cfour__cfour_convergence", "autodir_options_c/cfour__cfour_coordinates", "autodir_options_c/cfour__cfour_core_orbitals", "autodir_options_c/cfour__cfour_cphf_conver", "autodir_options_c/cfour__cfour_cphf_maxcyc", "autodir_options_c/cfour__cfour_curvilinear", "autodir_options_c/cfour__cfour_dboc", "autodir_options_c/cfour__cfour_dct", "autodir_options_c/cfour__cfour_deriv_level", "autodir_options_c/cfour__cfour_diff_type", "autodir_options_c/cfour__cfour_dropmo", "autodir_options_c/cfour__cfour_ecp", "autodir_options_c/cfour__cfour_eigenvector", "autodir_options_c/cfour__cfour_el_anharm", "autodir_options_c/cfour__cfour_eom_nonit", "autodir_options_c/cfour__cfour_estate_conv", "autodir_options_c/cfour__cfour_estate_maxcyc", "autodir_options_c/cfour__cfour_estate_prop", "autodir_options_c/cfour__cfour_estate_sym", "autodir_options_c/cfour__cfour_estate_trans", "autodir_options_c/cfour__cfour_eval_hess", "autodir_options_c/cfour__cfour_excitation", "autodir_options_c/cfour__cfour_excite", "autodir_options_c/cfour__cfour_fc_field", "autodir_options_c/cfour__cfour_fd_calctype", "autodir_options_c/cfour__cfour_fd_irreps", "autodir_options_c/cfour__cfour_fd_project", "autodir_options_c/cfour__cfour_fd_stepsize", "autodir_options_c/cfour__cfour_fd_usegroup", "autodir_options_c/cfour__cfour_file_recsiz", "autodir_options_c/cfour__cfour_file_stripe", "autodir_options_c/cfour__cfour_finite_perturbation", "autodir_options_c/cfour__cfour_fock", "autodir_options_c/cfour__cfour_freq_algorithm", "autodir_options_c/cfour__cfour_frozen_core", "autodir_options_c/cfour__cfour_frozen_virt", "autodir_options_c/cfour__cfour_gamma_abcd", "autodir_options_c/cfour__cfour_genbas_1", "autodir_options_c/cfour__cfour_genbas_2", "autodir_options_c/cfour__cfour_genbas_3", "autodir_options_c/cfour__cfour_genbas_4", "autodir_options_c/cfour__cfour_geo_conv", "autodir_options_c/cfour__cfour_geo_maxcyc", "autodir_options_c/cfour__cfour_geo_maxstep", "autodir_options_c/cfour__cfour_geo_method", "autodir_options_c/cfour__cfour_giao", "autodir_options_c/cfour__cfour_grid", "autodir_options_c/cfour__cfour_guess", "autodir_options_c/cfour__cfour_hbar", "autodir_options_c/cfour__cfour_hfstability", "autodir_options_c/cfour__cfour_incore", "autodir_options_c/cfour__cfour_input_mrcc", "autodir_options_c/cfour__cfour_integrals", "autodir_options_c/cfour__cfour_joda_print", "autodir_options_c/cfour__cfour_lineq_conv", "autodir_options_c/cfour__cfour_lineq_maxcy", "autodir_options_c/cfour__cfour_lineq_type", "autodir_options_c/cfour__cfour_lock_orbocc", "autodir_options_c/cfour__cfour_maxstep", "autodir_options_c/cfour__cfour_mem_unit", "autodir_options_c/cfour__cfour_memory_size", "autodir_options_c/cfour__cfour_method", "autodir_options_c/cfour__cfour_mrcc", "autodir_options_c/cfour__cfour_multiplicity", "autodir_options_c/cfour__cfour_nacoupling", "autodir_options_c/cfour__cfour_negeval", "autodir_options_c/cfour__cfour_newnorm", "autodir_options_c/cfour__cfour_nonhf", "autodir_options_c/cfour__cfour_ntop_tamp", "autodir_options_c/cfour__cfour_occupation", "autodir_options_c/cfour__cfour_omp_num_threads", "autodir_options_c/cfour__cfour_open-shell", "autodir_options_c/cfour__cfour_opt_maxcyc", "autodir_options_c/cfour__cfour_orbitals", "autodir_options_c/cfour__cfour_pert_orb", "autodir_options_c/cfour__cfour_points", "autodir_options_c/cfour__cfour_print", "autodir_options_c/cfour__cfour_prop_integral", "autodir_options_c/cfour__cfour_props", "autodir_options_c/cfour__cfour_qrhf_general", "autodir_options_c/cfour__cfour_qrhf_orbital", "autodir_options_c/cfour__cfour_qrhfgues", "autodir_options_c/cfour__cfour_raman_int", "autodir_options_c/cfour__cfour_raman_orb", "autodir_options_c/cfour__cfour_rdo", "autodir_options_c/cfour__cfour_reference", "autodir_options_c/cfour__cfour_relativistic", "autodir_options_c/cfour__cfour_relax_dens", "autodir_options_c/cfour__cfour_res_raman", "autodir_options_c/cfour__cfour_restart_cc", "autodir_options_c/cfour__cfour_rot_evec", "autodir_options_c/cfour__cfour_save_ints", "autodir_options_c/cfour__cfour_scale_on", "autodir_options_c/cfour__cfour_scf_conv", "autodir_options_c/cfour__cfour_scf_damping", "autodir_options_c/cfour__cfour_scf_exporder", "autodir_options_c/cfour__cfour_scf_expstart", "autodir_options_c/cfour__cfour_scf_extrapolation", "autodir_options_c/cfour__cfour_scf_maxcyc", "autodir_options_c/cfour__cfour_sd_field", "autodir_options_c/cfour__cfour_spherical", "autodir_options_c/cfour__cfour_spin_flip", "autodir_options_c/cfour__cfour_spin_orbit", "autodir_options_c/cfour__cfour_spin_scal", "autodir_options_c/cfour__cfour_spinrotation", "autodir_options_c/cfour__cfour_subgroup", "autodir_options_c/cfour__cfour_sym_check", "autodir_options_c/cfour__cfour_symmetry", "autodir_options_c/cfour__cfour_t3_extrapol", "autodir_options_c/cfour__cfour_tamp_sum", "autodir_options_c/cfour__cfour_thermochemistry", "autodir_options_c/cfour__cfour_trans_inv", "autodir_options_c/cfour__cfour_treat_pert", "autodir_options_c/cfour__cfour_uij_threshold", "autodir_options_c/cfour__cfour_units", "autodir_options_c/cfour__cfour_update_hessian", "autodir_options_c/cfour__cfour_vibration", "autodir_options_c/cfour__cfour_vtran", "autodir_options_c/cfour__cfour_xfield", "autodir_options_c/cfour__cfour_xform_tol", "autodir_options_c/cfour__cfour_yfield", "autodir_options_c/cfour__cfour_zfield", "autodir_options_c/cfour__translate_psi4", "autodir_options_c/cphf__cphf_mem_safety_factor", "autodir_options_c/cphf__cphf_tasks", "autodir_options_c/cphf__debug", "autodir_options_c/cphf__df_basis_scf", "autodir_options_c/cphf__explicit_hamiltonian", "autodir_options_c/cphf__module", "autodir_options_c/cphf__print", "autodir_options_c/cphf__scf_type", "autodir_options_c/cphf__solver_convergence", "autodir_options_c/cphf__solver_maxiter", "autodir_options_c/cphf__solver_n_guess", "autodir_options_c/cphf__solver_precondition", "autodir_options_c/dct__algorithm", "autodir_options_c/dct__ao_basis", "autodir_options_c/dct__cachelevel", "autodir_options_c/dct__damping_percentage", "autodir_options_c/dct__dct_functional", "autodir_options_c/dct__dct_guess", "autodir_options_c/dct__dct_type", "autodir_options_c/dct__df_basis_dct", "autodir_options_c/dct__diis_max_vecs", "autodir_options_c/dct__diis_min_vecs", "autodir_options_c/dct__diis_start_convergence", "autodir_options_c/dct__e_convergence", "autodir_options_c/dct__energy_level_shift", "autodir_options_c/dct__guess_r_convergence", "autodir_options_c/dct__ints_tolerance", "autodir_options_c/dct__maxiter", "autodir_options_c/dct__odc_guess", "autodir_options_c/dct__opdm", "autodir_options_c/dct__orbital_level_shift", "autodir_options_c/dct__qc_coupling", "autodir_options_c/dct__qc_type", "autodir_options_c/dct__r_convergence", "autodir_options_c/dct__reference", "autodir_options_c/dct__relax_guess_orbitals", "autodir_options_c/dct__response_algorithm", "autodir_options_c/dct__stability_add_vectors", "autodir_options_c/dct__stability_augment_space_tol", "autodir_options_c/dct__stability_check", "autodir_options_c/dct__stability_convergence", "autodir_options_c/dct__stability_max_space_size", "autodir_options_c/dct__stability_n_eigenvalues", "autodir_options_c/dct__stability_n_guess_vectors", "autodir_options_c/dct__three_particle", "autodir_options_c/dct__tikhonow_omega", "autodir_options_c/ddx__ddx_diis_max_vecs", "autodir_options_c/ddx__ddx_eta", "autodir_options_c/ddx__ddx_fmm", "autodir_options_c/ddx__ddx_fmm_local_lmax", "autodir_options_c/ddx__ddx_fmm_multipole_lmax", "autodir_options_c/ddx__ddx_incore", "autodir_options_c/ddx__ddx_lmax", "autodir_options_c/ddx__ddx_logfile", "autodir_options_c/ddx__ddx_maxiter", "autodir_options_c/ddx__ddx_model", "autodir_options_c/ddx__ddx_n_lebedev", "autodir_options_c/ddx__ddx_radii", "autodir_options_c/ddx__ddx_radii_scaling", "autodir_options_c/ddx__ddx_radii_set", "autodir_options_c/ddx__ddx_shift", "autodir_options_c/ddx__ddx_solute_radial_points", "autodir_options_c/ddx__ddx_solute_spherical_points", "autodir_options_c/ddx__ddx_solvation_convergence", "autodir_options_c/ddx__ddx_solvent", "autodir_options_c/ddx__ddx_solvent_epsilon", "autodir_options_c/ddx__ddx_solvent_epsilon_optical", "autodir_options_c/ddx__ddx_solvent_kappa", "autodir_options_c/detci__a_ras3_max", "autodir_options_c/detci__avg_states", "autodir_options_c/detci__avg_weights", "autodir_options_c/detci__b_ras3_max", "autodir_options_c/detci__bendazzoli", "autodir_options_c/detci__calc_s_squared", "autodir_options_c/detci__cc", "autodir_options_c/detci__cc_a_ras3_max", "autodir_options_c/detci__cc_b_ras3_max", "autodir_options_c/detci__cc_ex_level", "autodir_options_c/detci__cc_fix_external", "autodir_options_c/detci__cc_fix_external_min", "autodir_options_c/detci__cc_macro", "autodir_options_c/detci__cc_mixed", "autodir_options_c/detci__cc_ras34_max", "autodir_options_c/detci__cc_ras3_max", "autodir_options_c/detci__cc_ras4_max", "autodir_options_c/detci__cc_update_eps", "autodir_options_c/detci__cc_val_ex_level", "autodir_options_c/detci__cc_variational", "autodir_options_c/detci__cc_vecs_read", "autodir_options_c/detci__cc_vecs_write", "autodir_options_c/detci__ci_file_start", "autodir_options_c/detci__ci_maxiter", "autodir_options_c/detci__ci_num_threads", "autodir_options_c/detci__ciblks_print", "autodir_options_c/detci__collapse_size", "autodir_options_c/detci__detci_freeze_core", "autodir_options_c/detci__df_basis_mcscf", "autodir_options_c/detci__diag_method", "autodir_options_c/detci__diis", "autodir_options_c/detci__diis_freq", "autodir_options_c/detci__diis_max_vecs", "autodir_options_c/detci__diis_min_vecs", "autodir_options_c/detci__diis_start_iter", "autodir_options_c/detci__dipmom", "autodir_options_c/detci__e_convergence", "autodir_options_c/detci__ex_allow", "autodir_options_c/detci__ex_level", "autodir_options_c/detci__fci", "autodir_options_c/detci__fci_strings", "autodir_options_c/detci__filter_guess", "autodir_options_c/detci__filter_guess_det1", "autodir_options_c/detci__filter_guess_det2", "autodir_options_c/detci__filter_guess_sign", "autodir_options_c/detci__filter_zero_det", "autodir_options_c/detci__follow_root", "autodir_options_c/detci__follow_vector", "autodir_options_c/detci__guess_vector", "autodir_options_c/detci__h0_block_coupling", "autodir_options_c/detci__h0_block_coupling_size", "autodir_options_c/detci__h0_blocksize", "autodir_options_c/detci__h0_guess_size", "autodir_options_c/detci__hd_avg", "autodir_options_c/detci__hd_otf", "autodir_options_c/detci__icore", "autodir_options_c/detci__istop", "autodir_options_c/detci__lse", "autodir_options_c/detci__lse_collapse", "autodir_options_c/detci__lse_tolerance", "autodir_options_c/detci__max_num_vecs", "autodir_options_c/detci__mcscf_algorithm", "autodir_options_c/detci__mcscf_ci_cleanup", "autodir_options_c/detci__mcscf_diis_error_type", "autodir_options_c/detci__mcscf_diis_freq", "autodir_options_c/detci__mcscf_diis_max_vecs", "autodir_options_c/detci__mcscf_diis_start", "autodir_options_c/detci__mcscf_dpd_cleanup", "autodir_options_c/detci__mcscf_e_convergence", "autodir_options_c/detci__mcscf_guess", "autodir_options_c/detci__mcscf_max_rot", "autodir_options_c/detci__mcscf_maxiter", "autodir_options_c/detci__mcscf_r_convergence", "autodir_options_c/detci__mcscf_rotate", "autodir_options_c/detci__mcscf_so_start_e", "autodir_options_c/detci__mcscf_so_start_grad", "autodir_options_c/detci__mcscf_type", "autodir_options_c/detci__mixed", "autodir_options_c/detci__mixed4", "autodir_options_c/detci__mpn", "autodir_options_c/detci__mpn_order_save", "autodir_options_c/detci__mpn_schmidt", "autodir_options_c/detci__mpn_wigner", "autodir_options_c/detci__ms0", "autodir_options_c/detci__nat_orbs", "autodir_options_c/detci__no_dfile", "autodir_options_c/detci__num_amps_print", "autodir_options_c/detci__num_dets_print", "autodir_options_c/detci__num_init_vecs", "autodir_options_c/detci__num_roots", "autodir_options_c/detci__opdm", "autodir_options_c/detci__perturb_magnitude", "autodir_options_c/detci__preconditioner", "autodir_options_c/detci__r4s", "autodir_options_c/detci__r_convergence", "autodir_options_c/detci__ras34_max", "autodir_options_c/detci__ras3_max", "autodir_options_c/detci__ras4_max", "autodir_options_c/detci__reference", "autodir_options_c/detci__reference_sym", "autodir_options_c/detci__repl_otf", "autodir_options_c/detci__restart", "autodir_options_c/detci__s", "autodir_options_c/detci__sf_restrict", "autodir_options_c/detci__sigma_overlap", "autodir_options_c/detci__tdm", "autodir_options_c/detci__tpdm", "autodir_options_c/detci__update", "autodir_options_c/detci__val_ex_level", "autodir_options_c/detci__wfn", "autodir_options_c/dfep2__df_basis_ep2", "autodir_options_c/dfep2__ep2_convergence", "autodir_options_c/dfep2__ep2_maxiter", "autodir_options_c/dfep2__ep2_num_ea", "autodir_options_c/dfep2__ep2_num_ip", "autodir_options_c/dfep2__ep2_orbitals", "autodir_options_c/dfmp2__basis", "autodir_options_c/dfmp2__df_basis_mp2", "autodir_options_c/dfmp2__df_ints_io", "autodir_options_c/dfmp2__df_ints_num_threads", "autodir_options_c/dfmp2__dfmp2_mem_factor", "autodir_options_c/dfmp2__dfmp2_p2_tolerance", "autodir_options_c/dfmp2__dfmp2_p_tolerance", "autodir_options_c/dfmp2__ints_tolerance", "autodir_options_c/dfmp2__madmp2_sleep", "autodir_options_c/dfmp2__mp2_os_scale", "autodir_options_c/dfmp2__mp2_ss_scale", "autodir_options_c/dfmp2__onepdm", "autodir_options_c/dfmp2__opdm_relax", "autodir_options_c/dfocc__cc_diis_max_vecs", "autodir_options_c/dfocc__cc_diis_min_vecs", "autodir_options_c/dfocc__cc_lambda", "autodir_options_c/dfocc__cc_maxiter", "autodir_options_c/dfocc__cholesky", "autodir_options_c/dfocc__cholesky_tolerance", "autodir_options_c/dfocc__comput_s2", "autodir_options_c/dfocc__cutoff", "autodir_options_c/dfocc__do_diis", "autodir_options_c/dfocc__do_level_shift", "autodir_options_c/dfocc__do_scs", "autodir_options_c/dfocc__do_sos", "autodir_options_c/dfocc__e3_scale", "autodir_options_c/dfocc__e_convergence", "autodir_options_c/dfocc__ekt_ip", "autodir_options_c/dfocc__hess_type", "autodir_options_c/dfocc__integral_cutoff", "autodir_options_c/dfocc__level_shift", "autodir_options_c/dfocc__lineq_solver", "autodir_options_c/dfocc__max_mograd_convergence", "autodir_options_c/dfocc__mo_diis_num_vecs", "autodir_options_c/dfocc__mo_maxiter", "autodir_options_c/dfocc__mo_step_max", "autodir_options_c/dfocc__molden_write", "autodir_options_c/dfocc__mp2_amp_type", "autodir_options_c/dfocc__mp2_os_scale", "autodir_options_c/dfocc__mp2_sos_scale", "autodir_options_c/dfocc__mp2_sos_scale2", "autodir_options_c/dfocc__mp2_ss_scale", "autodir_options_c/dfocc__nat_orbs", "autodir_options_c/dfocc__occ_orbs_print", "autodir_options_c/dfocc__oeprop", "autodir_options_c/dfocc__oo_scale", "autodir_options_c/dfocc__opt_method", "autodir_options_c/dfocc__orb_opt", "autodir_options_c/dfocc__orb_resp_solver", "autodir_options_c/dfocc__orth_type", "autodir_options_c/dfocc__pcg_beta_type", "autodir_options_c/dfocc__pcg_convergence", "autodir_options_c/dfocc__pcg_maxiter", "autodir_options_c/dfocc__ppl_type", "autodir_options_c/dfocc__qchf", "autodir_options_c/dfocc__r_convergence", "autodir_options_c/dfocc__read_scf_3index", "autodir_options_c/dfocc__reg_param", "autodir_options_c/dfocc__regularization", "autodir_options_c/dfocc__remp_a", "autodir_options_c/dfocc__rms_mograd_convergence", "autodir_options_c/dfocc__scs_type", "autodir_options_c/dfocc__sos_type", "autodir_options_c/dfocc__triples_iabc_type", "autodir_options_c/dfocc__wfn_type", "autodir_options_c/dlpno__df_basis_mp2", "autodir_options_c/dlpno__dlpno_local_orbitals", "autodir_options_c/dlpno__dlpno_maxiter", "autodir_options_c/dlpno__e_convergence", "autodir_options_c/dlpno__f_cut", "autodir_options_c/dlpno__local_convergence", "autodir_options_c/dlpno__local_maxiter", "autodir_options_c/dlpno__pno_convergence", "autodir_options_c/dlpno__r_convergence", "autodir_options_c/dlpno__s_cut", "autodir_options_c/dlpno__t_cut_clmo", "autodir_options_c/dlpno__t_cut_cpao", "autodir_options_c/dlpno__t_cut_do", "autodir_options_c/dlpno__t_cut_do_ij", "autodir_options_c/dlpno__t_cut_do_pre", "autodir_options_c/dlpno__t_cut_mkn", "autodir_options_c/dlpno__t_cut_pno", "autodir_options_c/dlpno__t_cut_pre", "autodir_options_c/dmrg__dmrg_caspt2_calc", "autodir_options_c/dmrg__dmrg_caspt2_imag", "autodir_options_c/dmrg__dmrg_caspt2_ipea", "autodir_options_c/dmrg__dmrg_caspt2_orbs", "autodir_options_c/dmrg__dmrg_diis", "autodir_options_c/dmrg__dmrg_diis_write", "autodir_options_c/dmrg__dmrg_excitation", "autodir_options_c/dmrg__dmrg_irrep", "autodir_options_c/dmrg__dmrg_local_init", "autodir_options_c/dmrg__dmrg_molden_write", "autodir_options_c/dmrg__dmrg_mps_write", "autodir_options_c/dmrg__dmrg_multiplicity", "autodir_options_c/dmrg__dmrg_opdm_ao_print", "autodir_options_c/dmrg__dmrg_print_corr", "autodir_options_c/dmrg__dmrg_scf_active_space", "autodir_options_c/dmrg__dmrg_scf_diis_thr", "autodir_options_c/dmrg__dmrg_scf_grad_thr", "autodir_options_c/dmrg__dmrg_scf_max_iter", "autodir_options_c/dmrg__dmrg_scf_state_avg", "autodir_options_c/dmrg__dmrg_sweep_dvdson_rtol", "autodir_options_c/dmrg__dmrg_sweep_energy_conv", "autodir_options_c/dmrg__dmrg_sweep_max_sweeps", "autodir_options_c/dmrg__dmrg_sweep_noise_prefac", "autodir_options_c/dmrg__dmrg_sweep_states", "autodir_options_c/dmrg__dmrg_unitary_write", "autodir_options_c/efp__dertype", "autodir_options_c/efp__efp_disp", "autodir_options_c/efp__efp_disp_damping", "autodir_options_c/efp__efp_elst", "autodir_options_c/efp__efp_elst_damping", "autodir_options_c/efp__efp_exch", "autodir_options_c/efp__efp_ind", "autodir_options_c/efp__efp_ind_damping", "autodir_options_c/efp__efp_qm_elst", "autodir_options_c/efp__efp_qm_ind", "autodir_options_c/efp__print", "autodir_options_c/efp__qmefp", "autodir_options_c/findif__disp_size", "autodir_options_c/findif__fd_project", "autodir_options_c/findif__gradient_write", "autodir_options_c/findif__hessian_write", "autodir_options_c/findif__normal_modes_write", "autodir_options_c/findif__points", "autodir_options_c/fisapt__cubic_basis_tolerance", "autodir_options_c/fisapt__cubic_block_max_points", "autodir_options_c/fisapt__cubic_grid_overage", "autodir_options_c/fisapt__cubic_grid_spacing", "autodir_options_c/fisapt__d_convergence", "autodir_options_c/fisapt__fisapt_charge_completeness", "autodir_options_c/fisapt__fisapt_cube_densmat", "autodir_options_c/fisapt__fisapt_cube_linkibos", "autodir_options_c/fisapt__fisapt_cube_linkihos", "autodir_options_c/fisapt__fisapt_do_fsapt", "autodir_options_c/fisapt__fisapt_do_fsapt_disp", "autodir_options_c/fisapt__fisapt_do_plot", "autodir_options_c/fisapt__fisapt_exch_parperp", "autodir_options_c/fisapt__fisapt_fsapt_exch_scale", "autodir_options_c/fisapt__fisapt_fsapt_filepath", "autodir_options_c/fisapt__fisapt_fsapt_ind_response", "autodir_options_c/fisapt__fisapt_fsapt_ind_scale", "autodir_options_c/fisapt__fisapt_fssapt_filepath", "autodir_options_c/fisapt__fisapt_link_assignment", "autodir_options_c/fisapt__fisapt_link_ortho", "autodir_options_c/fisapt__fisapt_link_selection", "autodir_options_c/fisapt__fisapt_manual_links", "autodir_options_c/fisapt__fisapt_mem_safety_factor", "autodir_options_c/fisapt__fisapt_plot_filepath", "autodir_options_c/fisapt__ints_tolerance", "autodir_options_c/fisapt__local_convergence", "autodir_options_c/fisapt__local_ibo_condition", "autodir_options_c/fisapt__local_ibo_power", "autodir_options_c/fisapt__local_ibo_stars", "autodir_options_c/fisapt__local_ibo_stars_completeness", "autodir_options_c/fisapt__local_ibo_use_stars", "autodir_options_c/fisapt__local_maxiter", "autodir_options_c/fisapt__local_use_ghosts", "autodir_options_c/fisapt__maxiter", "autodir_options_c/fisapt__minao_basis", "autodir_options_c/fisapt__ssapt0_scale", "autodir_options_c/fnocc__active_nat_orbs", "autodir_options_c/fnocc__brueckner_maxiter", "autodir_options_c/fnocc__cc_scale_os", "autodir_options_c/fnocc__cc_scale_ss", "autodir_options_c/fnocc__cc_timings", "autodir_options_c/fnocc__cepa_level", "autodir_options_c/fnocc__cepa_no_singles", "autodir_options_c/fnocc__cholesky_tolerance", "autodir_options_c/fnocc__compute_mp4_triples", "autodir_options_c/fnocc__compute_triples", "autodir_options_c/fnocc__df_basis_cc", "autodir_options_c/fnocc__dfcc", "autodir_options_c/fnocc__diis_max_vecs", "autodir_options_c/fnocc__dipmom", "autodir_options_c/fnocc__e_convergence", "autodir_options_c/fnocc__maxiter", "autodir_options_c/fnocc__mp2_scale_os", "autodir_options_c/fnocc__mp2_scale_ss", "autodir_options_c/fnocc__nat_orbs", "autodir_options_c/fnocc__occ_percentage", "autodir_options_c/fnocc__occ_tolerance", "autodir_options_c/fnocc__r_convergence", "autodir_options_c/fnocc__run_ccsd", "autodir_options_c/fnocc__run_cepa", "autodir_options_c/fnocc__run_mp2", "autodir_options_c/fnocc__run_mp3", "autodir_options_c/fnocc__run_mp4", "autodir_options_c/fnocc__scs_ccsd", "autodir_options_c/fnocc__scs_cepa", "autodir_options_c/fnocc__scs_mp2", "autodir_options_c/fnocc__triples_low_memory", "autodir_options_c/fnocc__use_df_ints", "autodir_options_c/gdma__gdma_limit", "autodir_options_c/gdma__gdma_multipole_units", "autodir_options_c/gdma__gdma_origin", "autodir_options_c/gdma__gdma_radius", "autodir_options_c/gdma__gdma_switch", "autodir_options_c/globals__active", "autodir_options_c/globals__basis_relativistic", "autodir_options_c/globals__bench", "autodir_options_c/globals__brianqc_enable", "autodir_options_c/globals__cc_type", "autodir_options_c/globals__ci_type", "autodir_options_c/globals__cubeprop_basis_functions", "autodir_options_c/globals__cubeprop_filepath", "autodir_options_c/globals__cubeprop_isocontour_threshold", "autodir_options_c/globals__cubeprop_orbitals", "autodir_options_c/globals__cubeprop_tasks", "autodir_options_c/globals__cubic_basis_tolerance", "autodir_options_c/globals__cubic_block_max_points", "autodir_options_c/globals__cubic_grid_overage", "autodir_options_c/globals__cubic_grid_spacing", "autodir_options_c/globals__ddx", "autodir_options_c/globals__debug", "autodir_options_c/globals__dertype", "autodir_options_c/globals__df_basis_cc", "autodir_options_c/globals__die_if_not_converged", "autodir_options_c/globals__dkh_order", "autodir_options_c/globals__docc", "autodir_options_c/globals__external_potential_symmetry", "autodir_options_c/globals__freeze_core", "autodir_options_c/globals__freeze_core_policy", "autodir_options_c/globals__frozen_docc", "autodir_options_c/globals__frozen_uocc", "autodir_options_c/globals__integral_package", "autodir_options_c/globals__literal_cfour", "autodir_options_c/globals__mat_num_column_print", "autodir_options_c/globals__max_radial_moment", "autodir_options_c/globals__mbis_d_convergence", "autodir_options_c/globals__mbis_maxiter", "autodir_options_c/globals__mbis_pruning_scheme", "autodir_options_c/globals__mbis_radial_points", "autodir_options_c/globals__mbis_spherical_points", "autodir_options_c/globals__molden_with_virtual", "autodir_options_c/globals__mp2_type", "autodir_options_c/globals__mp_type", "autodir_options_c/globals__num_frozen_docc", "autodir_options_c/globals__num_frozen_uocc", "autodir_options_c/globals__parent_symmetry", "autodir_options_c/globals__pcm", "autodir_options_c/globals__pe", "autodir_options_c/globals__print", "autodir_options_c/globals__print_noons", "autodir_options_c/globals__properties", "autodir_options_c/globals__properties_origin", "autodir_options_c/globals__puream", "autodir_options_c/globals__qc_module", "autodir_options_c/globals__ras1", "autodir_options_c/globals__ras2", "autodir_options_c/globals__ras3", "autodir_options_c/globals__ras4", "autodir_options_c/globals__relativistic", "autodir_options_c/globals__restricted_docc", "autodir_options_c/globals__restricted_uocc", "autodir_options_c/globals__scf_type", "autodir_options_c/globals__screening", "autodir_options_c/globals__socc", "autodir_options_c/globals__wfn", "autodir_options_c/globals__writer_file_label", "autodir_options_c/mcscf__canonicalize_active_favg", "autodir_options_c/mcscf__canonicalize_inactive_favg", "autodir_options_c/mcscf__ci_diis", "autodir_options_c/mcscf__d_convergence", "autodir_options_c/mcscf__diis", "autodir_options_c/mcscf__diis_max_vecs", "autodir_options_c/mcscf__docc", "autodir_options_c/mcscf__e_convergence", "autodir_options_c/mcscf__favg", "autodir_options_c/mcscf__favg_start", "autodir_options_c/mcscf__follow_root", "autodir_options_c/mcscf__force_twocon", "autodir_options_c/mcscf__internal_rotations", "autodir_options_c/mcscf__level_shift", "autodir_options_c/mcscf__maxiter", "autodir_options_c/mcscf__mo_read", "autodir_options_c/mcscf__reference", "autodir_options_c/mcscf__rotate_mo_angle", "autodir_options_c/mcscf__rotate_mo_irrep", "autodir_options_c/mcscf__rotate_mo_p", "autodir_options_c/mcscf__rotate_mo_q", "autodir_options_c/mcscf__socc", "autodir_options_c/mcscf__turn_on_actv", "autodir_options_c/mcscf__wfn_sym", "autodir_options_c/mints__basis", "autodir_options_c/mints__omega_erf", "autodir_options_c/module__adc", "autodir_options_c/module__ccdensity", "autodir_options_c/module__ccenergy", "autodir_options_c/module__cceom", "autodir_options_c/module__cchbar", "autodir_options_c/module__cclambda", "autodir_options_c/module__ccresponse", "autodir_options_c/module__cctransort", "autodir_options_c/module__cctriples", "autodir_options_c/module__cfour", "autodir_options_c/module__cphf", "autodir_options_c/module__dct", "autodir_options_c/module__ddx", "autodir_options_c/module__detci", "autodir_options_c/module__dfep2", "autodir_options_c/module__dfmp2", "autodir_options_c/module__dfocc", "autodir_options_c/module__dlpno", "autodir_options_c/module__dmrg", "autodir_options_c/module__efp", "autodir_options_c/module__findif", "autodir_options_c/module__fisapt", "autodir_options_c/module__fnocc", "autodir_options_c/module__gdma", "autodir_options_c/module__globals", "autodir_options_c/module__mcscf", "autodir_options_c/module__mints", "autodir_options_c/module__mrcc", "autodir_options_c/module__occ", "autodir_options_c/module__optking", "autodir_options_c/module__pcm", "autodir_options_c/module__pe", "autodir_options_c/module__psimrcc", "autodir_options_c/module__sapt", "autodir_options_c/module__scf", "autodir_options_c/module__thermo", "autodir_options_c/mrcc__e_convergence", "autodir_options_c/mrcc__ints_tolerance", "autodir_options_c/mrcc__mrcc_level", "autodir_options_c/mrcc__mrcc_method", "autodir_options_c/mrcc__mrcc_num_doublet_roots", "autodir_options_c/mrcc__mrcc_num_singlet_roots", "autodir_options_c/mrcc__mrcc_num_triplet_roots", "autodir_options_c/mrcc__mrcc_omp_num_threads", "autodir_options_c/mrcc__mrcc_restart", "autodir_options_c/occ__cachelevel", "autodir_options_c/occ__cc_maxiter", "autodir_options_c/occ__ccl_energy", "autodir_options_c/occ__cepa_os_scale", "autodir_options_c/occ__cepa_sos_scale", "autodir_options_c/occ__cepa_ss_scale", "autodir_options_c/occ__cepa_type", "autodir_options_c/occ__cutoff", "autodir_options_c/occ__diis_max_vecs", "autodir_options_c/occ__diis_min_vecs", "autodir_options_c/occ__do_diis", "autodir_options_c/occ__do_level_shift", "autodir_options_c/occ__do_scs", "autodir_options_c/occ__do_sos", "autodir_options_c/occ__e3_scale", "autodir_options_c/occ__e_convergence", "autodir_options_c/occ__ea_poles", "autodir_options_c/occ__ekt_ea", "autodir_options_c/occ__ekt_ip", "autodir_options_c/occ__ep_ea_poles", "autodir_options_c/occ__ep_ip_poles", "autodir_options_c/occ__ep_maxiter", "autodir_options_c/occ__ip_poles", "autodir_options_c/occ__level_shift", "autodir_options_c/occ__max_mograd_convergence", "autodir_options_c/occ__mo_maxiter", "autodir_options_c/occ__mo_read", "autodir_options_c/occ__mo_step_max", "autodir_options_c/occ__mo_write", "autodir_options_c/occ__mograd_damping", "autodir_options_c/occ__mp2_os_scale", "autodir_options_c/occ__mp2_sos_scale", "autodir_options_c/occ__mp2_sos_scale2", "autodir_options_c/occ__mp2_ss_scale", "autodir_options_c/occ__nat_orbs", "autodir_options_c/occ__occ_orbs_print", "autodir_options_c/occ__oeprop", "autodir_options_c/occ__opt_method", "autodir_options_c/occ__orb_opt", "autodir_options_c/occ__orb_resp_solver", "autodir_options_c/occ__orth_type", "autodir_options_c/occ__os_scale", "autodir_options_c/occ__pcg_beta_type", "autodir_options_c/occ__pcg_convergence", "autodir_options_c/occ__pcg_maxiter", "autodir_options_c/occ__r_convergence", "autodir_options_c/occ__relaxed", "autodir_options_c/occ__remp_a", "autodir_options_c/occ__rms_mograd_convergence", "autodir_options_c/occ__scs_type", "autodir_options_c/occ__sos_type", "autodir_options_c/occ__spin_scale_type", "autodir_options_c/occ__ss_scale", "autodir_options_c/occ__symmetrize", "autodir_options_c/occ__tpdm_abcd_type", "autodir_options_c/occ__wfn_type", "autodir_options_c/optking__add_auxiliary_bonds", "autodir_options_c/optking__auxiliary_bond_factor", "autodir_options_c/optking__cart_hess_read", "autodir_options_c/optking__cartesian_sym_tolerance", "autodir_options_c/optking__consecutive_backsteps", "autodir_options_c/optking__covalent_connect", "autodir_options_c/optking__dynamic_level", "autodir_options_c/optking__ensure_bt_convergence", "autodir_options_c/optking__ext_force_bend", "autodir_options_c/optking__ext_force_cartesian", "autodir_options_c/optking__ext_force_dihedral", "autodir_options_c/optking__ext_force_distance", "autodir_options_c/optking__ext_force_oofp", "autodir_options_c/optking__flexible_g_convergence", "autodir_options_c/optking__frag_mode", "autodir_options_c/optking__frag_ref_atoms", "autodir_options_c/optking__freeze_interfrag", "autodir_options_c/optking__freeze_intrafrag", "autodir_options_c/optking__frozen_bend", "autodir_options_c/optking__frozen_cartesian", "autodir_options_c/optking__frozen_dihedral", "autodir_options_c/optking__frozen_distance", "autodir_options_c/optking__frozen_oofp", "autodir_options_c/optking__full_hess_every", "autodir_options_c/optking__g_convergence", "autodir_options_c/optking__geom_maxiter", "autodir_options_c/optking__h_bond_connect", "autodir_options_c/optking__h_guess_every", "autodir_options_c/optking__h_update_den_tol", "autodir_options_c/optking__hess_update", "autodir_options_c/optking__hess_update_limit", "autodir_options_c/optking__hess_update_limit_max", "autodir_options_c/optking__hess_update_limit_scale", "autodir_options_c/optking__hess_update_use_last", "autodir_options_c/optking__intcos_generate_exit", "autodir_options_c/optking__interfrag_collinear_tol", "autodir_options_c/optking__interfrag_coords", "autodir_options_c/optking__interfrag_dist_inv", "autodir_options_c/optking__interfrag_hess", "autodir_options_c/optking__interfrag_mode", "autodir_options_c/optking__interfrag_step_limit", "autodir_options_c/optking__interfragment_connect", "autodir_options_c/optking__intrafrag_hess", "autodir_options_c/optking__intrafrag_step_limit", "autodir_options_c/optking__intrafrag_step_limit_max", "autodir_options_c/optking__intrafrag_step_limit_min", "autodir_options_c/optking__irc_direction", "autodir_options_c/optking__irc_points", "autodir_options_c/optking__irc_step_size", "autodir_options_c/optking__max_disp_g_convergence", "autodir_options_c/optking__max_energy_g_convergence", "autodir_options_c/optking__max_force_g_convergence", "autodir_options_c/optking__opt_coordinates", "autodir_options_c/optking__opt_restart", "autodir_options_c/optking__opt_type", "autodir_options_c/optking__print_opt_params", "autodir_options_c/optking__print_trajectory_xyz_file", "autodir_options_c/optking__ranged_bend", "autodir_options_c/optking__ranged_dihedral", "autodir_options_c/optking__ranged_distance", "autodir_options_c/optking__ranged_oofp", "autodir_options_c/optking__rfo_follow_root", "autodir_options_c/optking__rfo_normalization_max", "autodir_options_c/optking__rfo_root", "autodir_options_c/optking__rms_disp_g_convergence", "autodir_options_c/optking__rms_force_g_convergence", "autodir_options_c/optking__rsrfo_alpha_max", "autodir_options_c/optking__save_optimization", "autodir_options_c/optking__step_type", "autodir_options_c/optking__test_b", "autodir_options_c/optking__test_derivative_b", "autodir_options_c/optking__write_opt_history", "autodir_options_c/optking__write_opt_result", "autodir_options_c/optking__write_trajectory", "autodir_options_c/pcm__pcm_cc_type", "autodir_options_c/pcm__pcm_scf_type", "autodir_options_c/pcm__pcmsolver_parsed_fname", "autodir_options_c/pe__border", "autodir_options_c/pe__border_n_redist", "autodir_options_c/pe__border_redist_order", "autodir_options_c/pe__border_redist_pol", "autodir_options_c/pe__border_rmin", "autodir_options_c/pe__border_rmin_unit", "autodir_options_c/pe__border_type", "autodir_options_c/pe__damp_induced", "autodir_options_c/pe__damp_multipole", "autodir_options_c/pe__damping_factor_induced", "autodir_options_c/pe__damping_factor_multipole", "autodir_options_c/pe__induced_convergence", "autodir_options_c/pe__isotropic_pol", "autodir_options_c/pe__maxiter", "autodir_options_c/pe__pe_ecp", "autodir_options_c/pe__potfile", "autodir_options_c/pe__summation_fields", "autodir_options_c/pe__tree_expansion_order", "autodir_options_c/pe__tree_theta", "autodir_options_c/psimrcc__cc_num_threads", "autodir_options_c/psimrcc__corr_ansatz", "autodir_options_c/psimrcc__corr_ccsd_t", "autodir_options_c/psimrcc__corr_charge", "autodir_options_c/psimrcc__corr_multp", "autodir_options_c/psimrcc__corr_wfn", "autodir_options_c/psimrcc__coupling", "autodir_options_c/psimrcc__coupling_terms", "autodir_options_c/psimrcc__damping_percentage", "autodir_options_c/psimrcc__diagonal_ccsd_t", "autodir_options_c/psimrcc__diagonalize_heff", "autodir_options_c/psimrcc__diis_max_vecs", "autodir_options_c/psimrcc__diis_start", "autodir_options_c/psimrcc__e_convergence", "autodir_options_c/psimrcc__favg_ccsd_t", "autodir_options_c/psimrcc__follow_root", "autodir_options_c/psimrcc__heff4", "autodir_options_c/psimrcc__heff_print", "autodir_options_c/psimrcc__lock_singlet", "autodir_options_c/psimrcc__maxiter", "autodir_options_c/psimrcc__mp2_ccsd_method", "autodir_options_c/psimrcc__mp2_guess", "autodir_options_c/psimrcc__no_singles", "autodir_options_c/psimrcc__offdiagonal_ccsd_t", "autodir_options_c/psimrcc__perturb_cbs", "autodir_options_c/psimrcc__perturb_cbs_coupling", "autodir_options_c/psimrcc__pt_energy", "autodir_options_c/psimrcc__r_convergence", "autodir_options_c/psimrcc__small_cutoff", "autodir_options_c/psimrcc__tikhonow_max", "autodir_options_c/psimrcc__tikhonow_omega", "autodir_options_c/psimrcc__tikhonow_triples", "autodir_options_c/psimrcc__triples_algorithm", "autodir_options_c/psimrcc__triples_diis", "autodir_options_c/psimrcc__use_spin_sym", "autodir_options_c/psimrcc__use_spin_symmetry", "autodir_options_c/psimrcc__wfn_sym", "autodir_options_c/psimrcc__zero_internal_amps", "autodir_options_c/sapt__aio_cphf", "autodir_options_c/sapt__aio_df_ints", "autodir_options_c/sapt__basis", "autodir_options_c/sapt__ccd_e_convergence", "autodir_options_c/sapt__ccd_maxiter", "autodir_options_c/sapt__ccd_t_convergence", "autodir_options_c/sapt__coupled_induction", "autodir_options_c/sapt__d_convergence", "autodir_options_c/sapt__denominator_algorithm", "autodir_options_c/sapt__denominator_delta", "autodir_options_c/sapt__df_basis_elst", "autodir_options_c/sapt__df_basis_sapt", "autodir_options_c/sapt__do_ccd_disp", "autodir_options_c/sapt__do_disp_exch_sinf", "autodir_options_c/sapt__do_ind30_exch_sinf", "autodir_options_c/sapt__do_ind_exch_sinf", "autodir_options_c/sapt__do_mbpt_disp", "autodir_options_c/sapt__do_third_order", "autodir_options_c/sapt__e_convergence", "autodir_options_c/sapt__exch_scale_alpha", "autodir_options_c/sapt__freeze_core", "autodir_options_c/sapt__ints_tolerance", "autodir_options_c/sapt__max_ccd_diisvecs", "autodir_options_c/sapt__maxiter", "autodir_options_c/sapt__min_ccd_diisvecs", "autodir_options_c/sapt__nat_orbs_t2", "autodir_options_c/sapt__nat_orbs_t3", "autodir_options_c/sapt__nat_orbs_v4", "autodir_options_c/sapt__occ_tolerance", "autodir_options_c/sapt__print", "autodir_options_c/sapt__sapt0_e10", "autodir_options_c/sapt__sapt0_e20disp", "autodir_options_c/sapt__sapt0_e20ind", "autodir_options_c/sapt__sapt_dft_do_dhf", "autodir_options_c/sapt__sapt_dft_do_hybrid", "autodir_options_c/sapt__sapt_dft_exch_disp_fixed_scale", "autodir_options_c/sapt__sapt_dft_exch_disp_scale_scheme", "autodir_options_c/sapt__sapt_dft_functional", "autodir_options_c/sapt__sapt_dft_grac_determination", "autodir_options_c/sapt__sapt_dft_grac_shift_a", "autodir_options_c/sapt__sapt_dft_grac_shift_b", "autodir_options_c/sapt__sapt_dft_mp2_disp_alg", "autodir_options_c/sapt__sapt_fdds_disp_leg_lambda", "autodir_options_c/sapt__sapt_fdds_disp_num_points", "autodir_options_c/sapt__sapt_fdds_v2_rho_cutoff", "autodir_options_c/sapt__sapt_level", "autodir_options_c/sapt__sapt_mem_check", "autodir_options_c/sapt__sapt_mem_factor", "autodir_options_c/sapt__sapt_mem_safety", "autodir_options_c/sapt__sapt_quiet", "autodir_options_c/scf__basis", "autodir_options_c/scf__basis_guess", "autodir_options_c/scf__cholesky_tolerance", "autodir_options_c/scf__cosx_basis_tolerance", "autodir_options_c/scf__cosx_density_tolerance", "autodir_options_c/scf__cosx_ints_tolerance", "autodir_options_c/scf__cosx_maxiter_final", "autodir_options_c/scf__cosx_overlap_fitting", "autodir_options_c/scf__cosx_pruning_scheme", "autodir_options_c/scf__cosx_radial_points_final", "autodir_options_c/scf__cosx_radial_points_initial", "autodir_options_c/scf__cosx_spherical_points_final", "autodir_options_c/scf__cosx_spherical_points_initial", "autodir_options_c/scf__d_convergence", "autodir_options_c/scf__damping_convergence", "autodir_options_c/scf__damping_percentage", "autodir_options_c/scf__df_basis_guess", "autodir_options_c/scf__df_basis_sad", "autodir_options_c/scf__df_basis_scf", "autodir_options_c/scf__df_bump_r0", "autodir_options_c/scf__df_bump_r1", "autodir_options_c/scf__df_domains", "autodir_options_c/scf__df_fitting_condition", "autodir_options_c/scf__df_ints_io", "autodir_options_c/scf__df_ints_num_threads", "autodir_options_c/scf__df_metric", "autodir_options_c/scf__df_scf_guess", "autodir_options_c/scf__df_theta", "autodir_options_c/scf__dft_alpha", "autodir_options_c/scf__dft_alpha_c", "autodir_options_c/scf__dft_basis_tolerance", "autodir_options_c/scf__dft_block_max_points", "autodir_options_c/scf__dft_block_max_radius", "autodir_options_c/scf__dft_block_min_points", "autodir_options_c/scf__dft_block_scheme", "autodir_options_c/scf__dft_bs_radius_alpha", "autodir_options_c/scf__dft_density_tolerance", "autodir_options_c/scf__dft_dispersion_parameters", "autodir_options_c/scf__dft_grac_alpha", "autodir_options_c/scf__dft_grac_beta", "autodir_options_c/scf__dft_grac_c_func", "autodir_options_c/scf__dft_grac_shift", "autodir_options_c/scf__dft_grac_x_func", "autodir_options_c/scf__dft_grid_name", "autodir_options_c/scf__dft_nuclear_scheme", "autodir_options_c/scf__dft_omega", "autodir_options_c/scf__dft_omega_c", "autodir_options_c/scf__dft_pruning_alpha", "autodir_options_c/scf__dft_pruning_scheme", "autodir_options_c/scf__dft_radial_points", "autodir_options_c/scf__dft_radial_scheme", "autodir_options_c/scf__dft_remove_distant_points", "autodir_options_c/scf__dft_spherical_points", "autodir_options_c/scf__dft_spherical_scheme", "autodir_options_c/scf__dft_v2_rho_cutoff", "autodir_options_c/scf__dft_vv10_b", "autodir_options_c/scf__dft_vv10_c", "autodir_options_c/scf__dft_vv10_postscf", "autodir_options_c/scf__dft_vv10_radial_points", "autodir_options_c/scf__dft_vv10_rho_cutoff", "autodir_options_c/scf__dft_vv10_spherical_points", "autodir_options_c/scf__dft_weights_tolerance", "autodir_options_c/scf__diis", "autodir_options_c/scf__diis_max_vecs", "autodir_options_c/scf__diis_min_vecs", "autodir_options_c/scf__diis_rms_error", "autodir_options_c/scf__diis_start", "autodir_options_c/scf__distributed_matrix", "autodir_options_c/scf__e_convergence", "autodir_options_c/scf__extern", "autodir_options_c/scf__fail_on_maxiter", "autodir_options_c/scf__follow_step_increment", "autodir_options_c/scf__follow_step_scale", "autodir_options_c/scf__frac_diis", "autodir_options_c/scf__frac_load", "autodir_options_c/scf__frac_occ", "autodir_options_c/scf__frac_renormalize", "autodir_options_c/scf__frac_start", "autodir_options_c/scf__frac_val", "autodir_options_c/scf__guess", "autodir_options_c/scf__guess_mix", "autodir_options_c/scf__guess_persist", "autodir_options_c/scf__incfock", "autodir_options_c/scf__incfock_convergence", "autodir_options_c/scf__incfock_full_fock_every", "autodir_options_c/scf__ints_tolerance", "autodir_options_c/scf__level_shift", "autodir_options_c/scf__level_shift_cutoff", "autodir_options_c/scf__link_ints_tolerance", "autodir_options_c/scf__local_convergence", "autodir_options_c/scf__local_maxiter", "autodir_options_c/scf__max_attempts", "autodir_options_c/scf__max_mem_buf", "autodir_options_c/scf__maxiter", "autodir_options_c/scf__molden_write", "autodir_options_c/scf__mom_occ", "autodir_options_c/scf__mom_start", "autodir_options_c/scf__mom_vir", "autodir_options_c/scf__nl_dispersion_parameters", "autodir_options_c/scf__onepot_grid_read", "autodir_options_c/scf__orbitals_write", "autodir_options_c/scf__parallel", "autodir_options_c/scf__perturb_dipole", "autodir_options_c/scf__perturb_h", "autodir_options_c/scf__perturb_magnitude", "autodir_options_c/scf__perturb_with", "autodir_options_c/scf__phi_points", "autodir_options_c/scf__pk_all_nonsym", "autodir_options_c/scf__pk_max_buckets", "autodir_options_c/scf__print_basis", "autodir_options_c/scf__print_mos", "autodir_options_c/scf__process_grid", "autodir_options_c/scf__qchf", "autodir_options_c/scf__r_points", "autodir_options_c/scf__radius", "autodir_options_c/scf__reference", "autodir_options_c/scf__s_cholesky_tolerance", "autodir_options_c/scf__s_orthogonalization", "autodir_options_c/scf__s_tolerance", "autodir_options_c/scf__sad_chol_tolerance", "autodir_options_c/scf__sad_d_convergence", "autodir_options_c/scf__sad_e_convergence", "autodir_options_c/scf__sad_frac_occ", "autodir_options_c/scf__sad_maxiter", "autodir_options_c/scf__sad_print", "autodir_options_c/scf__sad_scf_type", "autodir_options_c/scf__sad_spin_average", "autodir_options_c/scf__sapgau_basis", "autodir_options_c/scf__sapt", "autodir_options_c/scf__save_jk", "autodir_options_c/scf__save_uhf_nos", "autodir_options_c/scf__scf_initial_accelerator", "autodir_options_c/scf__scf_initial_finish_diis_transition", "autodir_options_c/scf__scf_initial_start_diis_transition", "autodir_options_c/scf__scf_mem_safety_factor", "autodir_options_c/scf__scf_properties", "autodir_options_c/scf__scf_subtype", "autodir_options_c/scf__solver_convergence", "autodir_options_c/scf__solver_maxiter", "autodir_options_c/scf__solver_n_guess", "autodir_options_c/scf__solver_n_root", "autodir_options_c/scf__solver_roots_per_irrep", "autodir_options_c/scf__soscf", "autodir_options_c/scf__soscf_conv", "autodir_options_c/scf__soscf_max_iter", "autodir_options_c/scf__soscf_min_iter", "autodir_options_c/scf__soscf_print", "autodir_options_c/scf__soscf_start_convergence", "autodir_options_c/scf__stability_analysis", "autodir_options_c/scf__tdscf_coeff_cutoff", "autodir_options_c/scf__tdscf_guess", "autodir_options_c/scf__tdscf_maxiter", "autodir_options_c/scf__tdscf_print", "autodir_options_c/scf__tdscf_r_convergence", "autodir_options_c/scf__tdscf_states", "autodir_options_c/scf__tdscf_tda", "autodir_options_c/scf__tdscf_tdm_print", "autodir_options_c/scf__tdscf_triplets", "autodir_options_c/scf__theta_points", "autodir_options_c/scf__thickness", "autodir_options_c/scf__tile_sz", "autodir_options_c/scf__uhf_noons", "autodir_options_c/scf__wcombine", "autodir_options_c/scf__wfn", "autodir_options_c/thermo__p", "autodir_options_c/thermo__rotational_symmetry_number", "autodir_options_c/thermo__t", "autodir_psivariables/module__adc", 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std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_AMPS_PRINT</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NEW_TRIPLES</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">PAIR_ENERGIES_PRINT</span>", "<span class=\"xref std std-term\">PROPERTY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">SCS_CCSD</span>", "<span class=\"xref std std-term\">SCS_MP2</span>", "<span class=\"xref std std-term\">SCSN_MP2</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">T2_COUPLED</span>", "<span class=\"xref std std-term\">T3_WS_INCORE</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">CACHETYPE</span>", "<span class=\"xref std std-term\">CC3_FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">COLLAPSE_WITH_LAST</span>", "<span class=\"xref std std-term\">COLLAPSE_WITH_LAST_CC3</span>", "<span class=\"xref std std-term\">COMPLEX_TOLERANCE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EOM_GUESS</span>", "<span class=\"xref std std-term\">EOM_REFERENCE</span>", "<span class=\"xref std std-term\">EXCITATION_RANGE</span>", "<span class=\"xref std std-term\">FULL_MATRIX</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_DO_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PRECONDITIONER</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NEW_TRIPLES</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">OVERLAP_CHECK</span>", "<span class=\"xref std std-term\">PROP_ROOT</span>", "<span class=\"xref std std-term\">PROP_SYM</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART_EOM_CC3</span>", "<span class=\"xref std std-term\">RHF_TRIPLETS</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SCHMIDT_ADD_RESIDUAL_TOLERANCE</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">SINGLES_PRINT</span>", "<span class=\"xref std std-term\">SS_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">SS_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">SS_SKIP_DIAG</span>", "<span class=\"xref std std-term\">SS_VECS_PER_ROOT</span>", "<span class=\"xref std std-term\">T3_WS_INCORE</span>", "<span class=\"xref std std-term\">VECS_CC3</span>", "<span class=\"xref std std-term\">VECS_PER_ROOT</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">EOM_REFERENCE</span>", "<span class=\"xref std std-term\">T_AMPS</span>", "<span class=\"xref std std-term\">WABEI_LOWDISK</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">JOBTYPE</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CPHF_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PAIRDEF</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">PROP_ALL</span>", "<span class=\"xref std std-term\">PROP_ROOT</span>", "<span class=\"xref std std-term\">PROP_SYM</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SEKINO</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ZETA</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">ANALYZE</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">GAUGE</span>", "<span class=\"xref std std-term\">LINEAR</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CPHF_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PAIRDEF</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">OMEGA</span>", "<span class=\"xref std std-term\">PROPERTY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">SEKINO</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DELETE_TEI</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RUN_CCTRANSORT</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CFOUR_ABCDTYPE</span>", "<span class=\"xref std std-term\">CFOUR_ACTIVE_ORBI</span>", "<span class=\"xref std std-term\">CFOUR_ANH_ALGORITHM</span>", "<span class=\"xref std std-term\">CFOUR_ANH_DERIVATIVES</span>", "<span class=\"xref std std-term\">CFOUR_ANH_STEPSIZE</span>", "<span class=\"xref std std-term\">CFOUR_ANH_SYMMETRY</span>", "<span class=\"xref std std-term\">CFOUR_ANHARMONIC</span>", "<span class=\"xref std std-term\">CFOUR_AO_LADDERS</span>", "<span class=\"xref std std-term\">CFOUR_AV_SCF</span>", "<span class=\"xref std std-term\">CFOUR_BASIS</span>", "<span class=\"xref std std-term\">CFOUR_BRUCK_CONV</span>", "<span class=\"xref std std-term\">CFOUR_BRUECKNER</span>", "<span class=\"xref std std-term\">CFOUR_CACHE_RECS</span>", "<span class=\"xref std std-term\">CFOUR_CALC_LEVEL</span>", "<span class=\"xref std std-term\">CFOUR_CC_CONV</span>", "<span class=\"xref std std-term\">CFOUR_CC_EXPORDER</span>", "<span class=\"xref std std-term\">CFOUR_CC_EXTRAPOLATION</span>", "<span class=\"xref std std-term\">CFOUR_CC_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_CC_PROGRAM</span>", "<span class=\"xref std std-term\">CFOUR_CHARGE</span>", "<span class=\"xref std std-term\">CFOUR_CIS_CONV</span>", "<span class=\"xref std std-term\">CFOUR_CONTINUUM</span>", "<span class=\"xref std std-term\">CFOUR_CONTRACTION</span>", "<span class=\"xref std std-term\">CFOUR_CONVERGENCE</span>", "<span class=\"xref std std-term\">CFOUR_COORDINATES</span>", "<span class=\"xref std std-term\">CFOUR_CORE_ORBITALS</span>", "<span class=\"xref std std-term\">CFOUR_CPHF_CONVER</span>", "<span class=\"xref std std-term\">CFOUR_CPHF_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_CURVILINEAR</span>", "<span class=\"xref std std-term\">CFOUR_DBOC</span>", "<span class=\"xref std std-term\">CFOUR_DCT</span>", "<span class=\"xref std std-term\">CFOUR_DERIV_LEVEL</span>", "<span class=\"xref std std-term\">CFOUR_DIFF_TYPE</span>", "<span class=\"xref std std-term\">CFOUR_DROPMO</span>", "<span class=\"xref std std-term\">CFOUR_ECP</span>", "<span class=\"xref std std-term\">CFOUR_EIGENVECTOR</span>", "<span class=\"xref std std-term\">CFOUR_EL_ANHARM</span>", "<span class=\"xref std std-term\">CFOUR_EOM_NONIT</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_CONV</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_PROP</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_SYM</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_TRANS</span>", "<span class=\"xref std std-term\">CFOUR_EVAL_HESS</span>", "<span class=\"xref std std-term\">CFOUR_EXCITATION</span>", "<span class=\"xref std std-term\">CFOUR_EXCITE</span>", "<span class=\"xref std std-term\">CFOUR_FC_FIELD</span>", "<span class=\"xref std std-term\">CFOUR_FD_CALCTYPE</span>", "<span class=\"xref std std-term\">CFOUR_FD_IRREPS</span>", "<span class=\"xref std std-term\">CFOUR_FD_PROJECT</span>", "<span class=\"xref std std-term\">CFOUR_FD_STEPSIZE</span>", "<span class=\"xref std std-term\">CFOUR_FD_USEGROUP</span>", "<span class=\"xref std std-term\">CFOUR_FILE_RECSIZ</span>", "<span class=\"xref std std-term\">CFOUR_FILE_STRIPE</span>", "<span class=\"xref std std-term\">CFOUR_FINITE_PERTURBATION</span>", "<span class=\"xref std std-term\">CFOUR_FOCK</span>", "<span class=\"xref std std-term\">CFOUR_FREQ_ALGORITHM</span>", "<span class=\"xref std std-term\">CFOUR_FROZEN_CORE</span>", "<span class=\"xref std std-term\">CFOUR_FROZEN_VIRT</span>", "<span class=\"xref std std-term\">CFOUR_GAMMA_ABCD</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_1</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_2</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_3</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_4</span>", "<span class=\"xref std std-term\">CFOUR_GEO_CONV</span>", "<span class=\"xref std std-term\">CFOUR_GEO_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_GEO_MAXSTEP</span>", "<span class=\"xref std std-term\">CFOUR_GEO_METHOD</span>", "<span class=\"xref std std-term\">CFOUR_GIAO</span>", "<span class=\"xref std std-term\">CFOUR_GRID</span>", "<span class=\"xref std std-term\">CFOUR_GUESS</span>", "<span class=\"xref std std-term\">CFOUR_HBAR</span>", "<span class=\"xref std std-term\">CFOUR_HFSTABILITY</span>", "<span class=\"xref std std-term\">CFOUR_INCORE</span>", "<span class=\"xref std std-term\">CFOUR_INPUT_MRCC</span>", "<span class=\"xref std std-term\">CFOUR_INTEGRALS</span>", "<span class=\"xref std std-term\">CFOUR_JODA_PRINT</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_CONV</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_MAXCY</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_TYPE</span>", "<span class=\"xref std std-term\">CFOUR_LOCK_ORBOCC</span>", "<span class=\"xref std std-term\">CFOUR_MAXSTEP</span>", "<span class=\"xref std std-term\">CFOUR_MEM_UNIT</span>", "<span class=\"xref std std-term\">CFOUR_MEMORY_SIZE</span>", "<span class=\"xref std std-term\">CFOUR_METHOD</span>", "<span class=\"xref std std-term\">CFOUR_MRCC</span>", "<span class=\"xref std std-term\">CFOUR_MULTIPLICITY</span>", "<span class=\"xref std std-term\">CFOUR_NACOUPLING</span>", "<span class=\"xref std std-term\">CFOUR_NEGEVAL</span>", "<span class=\"xref std std-term\">CFOUR_NEWNORM</span>", "<span class=\"xref std std-term\">CFOUR_NONHF</span>", "<span class=\"xref std std-term\">CFOUR_NTOP_TAMP</span>", "<span class=\"xref std std-term\">CFOUR_OCCUPATION</span>", "<span class=\"xref std std-term\">CFOUR_OMP_NUM_THREADS</span>", "<span class=\"xref std std-term\">CFOUR_OPEN-SHELL</span>", "<span class=\"xref std std-term\">CFOUR_OPT_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_ORBITALS</span>", "<span class=\"xref std std-term\">CFOUR_PERT_ORB</span>", "<span class=\"xref std std-term\">CFOUR_POINTS</span>", "<span class=\"xref std std-term\">CFOUR_PRINT</span>", "<span class=\"xref std std-term\">CFOUR_PROP_INTEGRAL</span>", "<span class=\"xref std std-term\">CFOUR_PROPS</span>", "<span class=\"xref std std-term\">CFOUR_QRHF_GENERAL</span>", "<span class=\"xref std std-term\">CFOUR_QRHF_ORBITAL</span>", "<span class=\"xref std std-term\">CFOUR_QRHFGUES</span>", "<span class=\"xref std std-term\">CFOUR_RAMAN_INT</span>", "<span class=\"xref std std-term\">CFOUR_RAMAN_ORB</span>", "<span class=\"xref std std-term\">CFOUR_RDO</span>", "<span class=\"xref std std-term\">CFOUR_REFERENCE</span>", "<span class=\"xref std std-term\">CFOUR_RELATIVISTIC</span>", "<span class=\"xref std std-term\">CFOUR_RELAX_DENS</span>", "<span class=\"xref std std-term\">CFOUR_RES_RAMAN</span>", "<span class=\"xref std std-term\">CFOUR_RESTART_CC</span>", "<span class=\"xref std std-term\">CFOUR_ROT_EVEC</span>", "<span class=\"xref std std-term\">CFOUR_SAVE_INTS</span>", "<span class=\"xref std std-term\">CFOUR_SCALE_ON</span>", "<span class=\"xref std std-term\">CFOUR_SCF_CONV</span>", "<span class=\"xref std std-term\">CFOUR_SCF_DAMPING</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXPORDER</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXPSTART</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXTRAPOLATION</span>", "<span class=\"xref std std-term\">CFOUR_SCF_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_SD_FIELD</span>", "<span class=\"xref std std-term\">CFOUR_SPHERICAL</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_FLIP</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_ORBIT</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_SCAL</span>", "<span class=\"xref std std-term\">CFOUR_SPINROTATION</span>", "<span class=\"xref std std-term\">CFOUR_SUBGROUP</span>", "<span class=\"xref std std-term\">CFOUR_SYM_CHECK</span>", "<span class=\"xref std std-term\">CFOUR_SYMMETRY</span>", "<span class=\"xref std std-term\">CFOUR_T3_EXTRAPOL</span>", "<span class=\"xref std std-term\">CFOUR_TAMP_SUM</span>", "<span class=\"xref std std-term\">CFOUR_THERMOCHEMISTRY</span>", "<span class=\"xref std std-term\">CFOUR_TRANS_INV</span>", "<span class=\"xref std std-term\">CFOUR_TREAT_PERT</span>", "<span class=\"xref std std-term\">CFOUR_UIJ_THRESHOLD</span>", "<span class=\"xref std std-term\">CFOUR_UNITS</span>", "<span class=\"xref std std-term\">CFOUR_UPDATE_HESSIAN</span>", "<span class=\"xref std std-term\">CFOUR_VIBRATION</span>", "<span class=\"xref std std-term\">CFOUR_VTRAN</span>", "<span class=\"xref std std-term\">CFOUR_XFIELD</span>", "<span class=\"xref std std-term\">CFOUR_XFORM_TOL</span>", "<span class=\"xref std std-term\">CFOUR_YFIELD</span>", "<span class=\"xref std std-term\">CFOUR_ZFIELD</span>", "<span class=\"xref std std-term\">TRANSLATE_PSI4</span>", "<span class=\"xref std std-term\">CPHF_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">CPHF_TASKS</span>", "<span class=\"xref std std-term\">DEBUG</span>", "<span class=\"xref std std-term\">DF_BASIS_SCF</span>", "<span class=\"xref std std-term\">EXPLICIT_HAMILTONIAN</span>", "<span class=\"xref std std-term\">MODULE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">SCF_TYPE</span>", "<span class=\"xref std std-term\">SOLVER_CONVERGENCE</span>", "<span class=\"xref std std-term\">SOLVER_MAXITER</span>", "<span class=\"xref std std-term\">SOLVER_N_GUESS</span>", "<span class=\"xref std std-term\">SOLVER_PRECONDITION</span>", "<span class=\"xref std std-term\">ALGORITHM</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DCT_FUNCTIONAL</span>", "<span class=\"xref std std-term\">DCT_GUESS</span>", "<span class=\"xref std std-term\">DCT_TYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_DCT</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_START_CONVERGENCE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">ENERGY_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">GUESS_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">ODC_GUESS</span>", "<span class=\"xref std std-term\">OPDM</span>", "<span class=\"xref std std-term\">ORBITAL_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">QC_COUPLING</span>", "<span class=\"xref std std-term\">QC_TYPE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RELAX_GUESS_ORBITALS</span>", "<span class=\"xref std std-term\">RESPONSE_ALGORITHM</span>", "<span class=\"xref std std-term\">STABILITY_ADD_VECTORS</span>", "<span class=\"xref std std-term\">STABILITY_AUGMENT_SPACE_TOL</span>", "<span class=\"xref std std-term\">STABILITY_CHECK</span>", "<span class=\"xref std std-term\">STABILITY_CONVERGENCE</span>", "<span class=\"xref std std-term\">STABILITY_MAX_SPACE_SIZE</span>", "<span class=\"xref std std-term\">STABILITY_N_EIGENVALUES</span>", "<span class=\"xref std std-term\">STABILITY_N_GUESS_VECTORS</span>", "<span class=\"xref std std-term\">THREE_PARTICLE</span>", "<span class=\"xref std std-term\">TIKHONOW_OMEGA</span>", "<span class=\"xref std std-term\">DDX_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DDX_ETA</span>", "<span class=\"xref std std-term\">DDX_FMM</span>", "<span class=\"xref std std-term\">DDX_FMM_LOCAL_LMAX</span>", "<span class=\"xref std std-term\">DDX_FMM_MULTIPOLE_LMAX</span>", "<span class=\"xref std std-term\">DDX_INCORE</span>", "<span class=\"xref std std-term\">DDX_LMAX</span>", "<span class=\"xref std std-term\">DDX_LOGFILE</span>", "<span class=\"xref std std-term\">DDX_MAXITER</span>", "<span class=\"xref std std-term\">DDX_MODEL</span>", "<span class=\"xref std std-term\">DDX_N_LEBEDEV</span>", "<span class=\"xref std std-term\">DDX_RADII</span>", "<span class=\"xref std std-term\">DDX_RADII_SCALING</span>", "<span class=\"xref std std-term\">DDX_RADII_SET</span>", "<span class=\"xref std std-term\">DDX_SHIFT</span>", "<span class=\"xref std std-term\">DDX_SOLUTE_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DDX_SOLUTE_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DDX_SOLVATION_CONVERGENCE</span>", "<span class=\"xref std std-term\">DDX_SOLVENT</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_EPSILON</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_EPSILON_OPTICAL</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_KAPPA</span>", "<span class=\"xref std std-term\">A_RAS3_MAX</span>", "<span class=\"xref std std-term\">AVG_STATES</span>", "<span class=\"xref std std-term\">AVG_WEIGHTS</span>", "<span class=\"xref std std-term\">B_RAS3_MAX</span>", "<span class=\"xref std std-term\">BENDAZZOLI</span>", "<span class=\"xref std std-term\">CALC_S_SQUARED</span>", "<span class=\"xref std std-term\">CC</span>", "<span class=\"xref std std-term\">CC_A_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_B_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_EX_LEVEL</span>", "<span class=\"xref std std-term\">CC_FIX_EXTERNAL</span>", "<span class=\"xref std std-term\">CC_FIX_EXTERNAL_MIN</span>", "<span class=\"xref std std-term\">CC_MACRO</span>", "<span class=\"xref std std-term\">CC_MIXED</span>", "<span class=\"xref std std-term\">CC_RAS34_MAX</span>", "<span class=\"xref std std-term\">CC_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_RAS4_MAX</span>", "<span class=\"xref std std-term\">CC_UPDATE_EPS</span>", "<span class=\"xref std std-term\">CC_VAL_EX_LEVEL</span>", "<span class=\"xref std std-term\">CC_VARIATIONAL</span>", "<span class=\"xref std std-term\">CC_VECS_READ</span>", "<span class=\"xref std std-term\">CC_VECS_WRITE</span>", "<span class=\"xref std std-term\">CI_FILE_START</span>", "<span class=\"xref std std-term\">CI_MAXITER</span>", "<span class=\"xref std std-term\">CI_NUM_THREADS</span>", "<span class=\"xref std std-term\">CIBLKS_PRINT</span>", "<span class=\"xref std std-term\">COLLAPSE_SIZE</span>", "<span class=\"xref std std-term\">DETCI_FREEZE_CORE</span>", "<span class=\"xref std std-term\">DF_BASIS_MCSCF</span>", "<span class=\"xref std std-term\">DIAG_METHOD</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_FREQ</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_START_ITER</span>", "<span class=\"xref std std-term\">DIPMOM</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EX_ALLOW</span>", "<span class=\"xref std std-term\">EX_LEVEL</span>", "<span class=\"xref std std-term\">FCI</span>", "<span class=\"xref std std-term\">FCI_STRINGS</span>", "<span class=\"xref std std-term\">FILTER_GUESS</span>", "<span class=\"xref std std-term\">FILTER_GUESS_DET1</span>", "<span class=\"xref std std-term\">FILTER_GUESS_DET2</span>", "<span class=\"xref std std-term\">FILTER_GUESS_SIGN</span>", "<span class=\"xref std std-term\">FILTER_ZERO_DET</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">FOLLOW_VECTOR</span>", "<span class=\"xref std std-term\">GUESS_VECTOR</span>", "<span class=\"xref std std-term\">H0_BLOCK_COUPLING</span>", "<span class=\"xref std std-term\">H0_BLOCK_COUPLING_SIZE</span>", "<span class=\"xref std std-term\">H0_BLOCKSIZE</span>", "<span class=\"xref std std-term\">H0_GUESS_SIZE</span>", "<span class=\"xref std std-term\">HD_AVG</span>", "<span class=\"xref std std-term\">HD_OTF</span>", "<span class=\"xref std std-term\">ICORE</span>", "<span class=\"xref std std-term\">ISTOP</span>", "<span class=\"xref std std-term\">LSE</span>", "<span class=\"xref std std-term\">LSE_COLLAPSE</span>", "<span class=\"xref std std-term\">LSE_TOLERANCE</span>", "<span class=\"xref std std-term\">MAX_NUM_VECS</span>", "<span class=\"xref std std-term\">MCSCF_ALGORITHM</span>", "<span class=\"xref std std-term\">MCSCF_CI_CLEANUP</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_ERROR_TYPE</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_FREQ</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_START</span>", "<span class=\"xref std std-term\">MCSCF_DPD_CLEANUP</span>", "<span class=\"xref std std-term\">MCSCF_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">MCSCF_GUESS</span>", "<span class=\"xref std std-term\">MCSCF_MAX_ROT</span>", "<span class=\"xref std std-term\">MCSCF_MAXITER</span>", "<span class=\"xref std std-term\">MCSCF_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">MCSCF_ROTATE</span>", "<span class=\"xref std std-term\">MCSCF_SO_START_E</span>", "<span class=\"xref std std-term\">MCSCF_SO_START_GRAD</span>", "<span class=\"xref std std-term\">MCSCF_TYPE</span>", "<span class=\"xref std std-term\">MIXED</span>", "<span class=\"xref std std-term\">MIXED4</span>", "<span class=\"xref std std-term\">MPN</span>", "<span class=\"xref std std-term\">MPN_ORDER_SAVE</span>", "<span class=\"xref std std-term\">MPN_SCHMIDT</span>", "<span class=\"xref std std-term\">MPN_WIGNER</span>", "<span class=\"xref std std-term\">MS0</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">NO_DFILE</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">NUM_DETS_PRINT</span>", "<span class=\"xref std std-term\">NUM_INIT_VECS</span>", "<span class=\"xref std std-term\">NUM_ROOTS</span>", "<span class=\"xref std std-term\">OPDM</span>", "<span class=\"xref std std-term\">PERTURB_MAGNITUDE</span>", "<span class=\"xref std std-term\">PRECONDITIONER</span>", "<span class=\"xref std std-term\">R4S</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RAS34_MAX</span>", "<span class=\"xref std std-term\">RAS3_MAX</span>", "<span class=\"xref std std-term\">RAS4_MAX</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">REFERENCE_SYM</span>", "<span class=\"xref std std-term\">REPL_OTF</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">S</span>", "<span class=\"xref std std-term\">SF_RESTRICT</span>", "<span class=\"xref std std-term\">SIGMA_OVERLAP</span>", "<span class=\"xref std std-term\">TDM</span>", "<span class=\"xref std std-term\">TPDM</span>", "<span class=\"xref std std-term\">UPDATE</span>", "<span class=\"xref std std-term\">VAL_EX_LEVEL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">DF_BASIS_EP2</span>", "<span class=\"xref std std-term\">EP2_CONVERGENCE</span>", "<span class=\"xref std std-term\">EP2_MAXITER</span>", "<span class=\"xref std std-term\">EP2_NUM_EA</span>", "<span class=\"xref std std-term\">EP2_NUM_IP</span>", "<span class=\"xref std std-term\">EP2_ORBITALS</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">DF_BASIS_MP2</span>", "<span class=\"xref std std-term\">DF_INTS_IO</span>", "<span class=\"xref std std-term\">DF_INTS_NUM_THREADS</span>", "<span class=\"xref std std-term\">DFMP2_MEM_FACTOR</span>", "<span class=\"xref std std-term\">DFMP2_P2_TOLERANCE</span>", "<span class=\"xref std std-term\">DFMP2_P_TOLERANCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MADMP2_SLEEP</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">ONEPDM</span>", "<span class=\"xref std std-term\">OPDM_RELAX</span>", "<span class=\"xref std std-term\">CC_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">CC_DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">CC_LAMBDA</span>", "<span class=\"xref std std-term\">CC_MAXITER</span>", "<span class=\"xref std std-term\">CHOLESKY</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COMPUT_S2</span>", "<span class=\"xref std std-term\">CUTOFF</span>", "<span class=\"xref std std-term\">DO_DIIS</span>", "<span class=\"xref std std-term\">DO_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">DO_SCS</span>", "<span class=\"xref std std-term\">DO_SOS</span>", "<span class=\"xref std std-term\">E3_SCALE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EKT_IP</span>", "<span class=\"xref std std-term\">HESS_TYPE</span>", "<span class=\"xref std std-term\">INTEGRAL_CUTOFF</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">LINEQ_SOLVER</span>", "<span class=\"xref std std-term\">MAX_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">MO_DIIS_NUM_VECS</span>", "<span class=\"xref std std-term\">MO_MAXITER</span>", "<span class=\"xref std std-term\">MO_STEP_MAX</span>", "<span class=\"xref std std-term\">MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">MP2_AMP_TYPE</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE2</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_ORBS_PRINT</span>", "<span class=\"xref std std-term\">OEPROP</span>", "<span class=\"xref std std-term\">OO_SCALE</span>", "<span class=\"xref std std-term\">OPT_METHOD</span>", "<span class=\"xref std std-term\">ORB_OPT</span>", "<span class=\"xref std std-term\">ORB_RESP_SOLVER</span>", "<span class=\"xref std std-term\">ORTH_TYPE</span>", "<span class=\"xref std std-term\">PCG_BETA_TYPE</span>", "<span class=\"xref std std-term\">PCG_CONVERGENCE</span>", "<span class=\"xref std std-term\">PCG_MAXITER</span>", "<span class=\"xref std std-term\">PPL_TYPE</span>", "<span class=\"xref std std-term\">QCHF</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">READ_SCF_3INDEX</span>", "<span class=\"xref std std-term\">REG_PARAM</span>", "<span class=\"xref std std-term\">REGULARIZATION</span>", "<span class=\"xref std std-term\">REMP_A</span>", "<span class=\"xref std std-term\">RMS_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">SCS_TYPE</span>", "<span class=\"xref std std-term\">SOS_TYPE</span>", "<span class=\"xref std std-term\">TRIPLES_IABC_TYPE</span>", "<span class=\"xref std std-term\">WFN_TYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_MP2</span>", "<span class=\"xref std std-term\">DLPNO_LOCAL_ORBITALS</span>", "<span class=\"xref std std-term\">DLPNO_MAXITER</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">F_CUT</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">PNO_CONVERGENCE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">S_CUT</span>", "<span class=\"xref std std-term\">T_CUT_CLMO</span>", "<span class=\"xref std std-term\">T_CUT_CPAO</span>", "<span class=\"xref std std-term\">T_CUT_DO</span>", "<span class=\"xref std std-term\">T_CUT_DO_IJ</span>", "<span class=\"xref std std-term\">T_CUT_DO_PRE</span>", "<span class=\"xref std std-term\">T_CUT_MKN</span>", "<span class=\"xref std std-term\">T_CUT_PNO</span>", "<span class=\"xref std std-term\">T_CUT_PRE</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_CALC</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_IMAG</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_IPEA</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_ORBS</span>", "<span class=\"xref std std-term\">DMRG_DIIS</span>", "<span class=\"xref std std-term\">DMRG_DIIS_WRITE</span>", "<span class=\"xref std std-term\">DMRG_EXCITATION</span>", "<span class=\"xref std std-term\">DMRG_IRREP</span>", "<span class=\"xref std std-term\">DMRG_LOCAL_INIT</span>", "<span class=\"xref std std-term\">DMRG_MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">DMRG_MPS_WRITE</span>", "<span class=\"xref std std-term\">DMRG_MULTIPLICITY</span>", "<span class=\"xref std std-term\">DMRG_OPDM_AO_PRINT</span>", "<span class=\"xref std std-term\">DMRG_PRINT_CORR</span>", "<span class=\"xref std std-term\">DMRG_SCF_ACTIVE_SPACE</span>", "<span class=\"xref std std-term\">DMRG_SCF_DIIS_THR</span>", "<span class=\"xref std std-term\">DMRG_SCF_GRAD_THR</span>", "<span class=\"xref std std-term\">DMRG_SCF_MAX_ITER</span>", "<span class=\"xref std std-term\">DMRG_SCF_STATE_AVG</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_DVDSON_RTOL</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_ENERGY_CONV</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_MAX_SWEEPS</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_NOISE_PREFAC</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_STATES</span>", "<span class=\"xref std std-term\">DMRG_UNITARY_WRITE</span>", "<span class=\"xref std std-term\">DERTYPE</span>", "<span class=\"xref std std-term\">EFP_DISP</span>", "<span class=\"xref std std-term\">EFP_DISP_DAMPING</span>", "<span class=\"xref std std-term\">EFP_ELST</span>", "<span class=\"xref std std-term\">EFP_ELST_DAMPING</span>", "<span class=\"xref std std-term\">EFP_EXCH</span>", "<span class=\"xref std std-term\">EFP_IND</span>", "<span class=\"xref std std-term\">EFP_IND_DAMPING</span>", "<span class=\"xref std std-term\">EFP_QM_ELST</span>", "<span class=\"xref std std-term\">EFP_QM_IND</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">QMEFP</span>", "<span class=\"xref std std-term\">DISP_SIZE</span>", "<span class=\"xref std std-term\">FD_PROJECT</span>", "<span class=\"xref std std-term\">GRADIENT_WRITE</span>", "<span class=\"xref std std-term\">HESSIAN_WRITE</span>", "<span class=\"xref std std-term\">NORMAL_MODES_WRITE</span>", "<span class=\"xref std std-term\">POINTS</span>", "<span class=\"xref std std-term\">CUBIC_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">CUBIC_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">CUBIC_GRID_OVERAGE</span>", "<span class=\"xref std std-term\">CUBIC_GRID_SPACING</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">FISAPT_CHARGE_COMPLETENESS</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_DENSMAT</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_LINKIBOS</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_LINKIHOS</span>", "<span class=\"xref std std-term\">FISAPT_DO_FSAPT</span>", "<span class=\"xref std std-term\">FISAPT_DO_FSAPT_DISP</span>", "<span class=\"xref std std-term\">FISAPT_DO_PLOT</span>", "<span class=\"xref std std-term\">FISAPT_EXCH_PARPERP</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_EXCH_SCALE</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_FILEPATH</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_IND_RESPONSE</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_IND_SCALE</span>", "<span class=\"xref std std-term\">FISAPT_FSSAPT_FILEPATH</span>", "<span class=\"xref std std-term\">FISAPT_LINK_ASSIGNMENT</span>", "<span class=\"xref std std-term\">FISAPT_LINK_ORTHO</span>", "<span class=\"xref std std-term\">FISAPT_LINK_SELECTION</span>", "<span class=\"xref std std-term\">FISAPT_MANUAL_LINKS</span>", "<span class=\"xref std std-term\">FISAPT_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">FISAPT_PLOT_FILEPATH</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_IBO_CONDITION</span>", "<span class=\"xref std std-term\">LOCAL_IBO_POWER</span>", "<span class=\"xref std std-term\">LOCAL_IBO_STARS</span>", "<span class=\"xref std std-term\">LOCAL_IBO_STARS_COMPLETENESS</span>", "<span class=\"xref std std-term\">LOCAL_IBO_USE_STARS</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">LOCAL_USE_GHOSTS</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MINAO_BASIS</span>", "<span class=\"xref std std-term\">SSAPT0_SCALE</span>", "<span class=\"xref std std-term\">ACTIVE_NAT_ORBS</span>", "<span class=\"xref std std-term\">BRUECKNER_MAXITER</span>", "<span class=\"xref std std-term\">CC_SCALE_OS</span>", "<span class=\"xref std std-term\">CC_SCALE_SS</span>", "<span class=\"xref std std-term\">CC_TIMINGS</span>", "<span class=\"xref std std-term\">CEPA_LEVEL</span>", "<span class=\"xref std std-term\">CEPA_NO_SINGLES</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COMPUTE_MP4_TRIPLES</span>", "<span class=\"xref std std-term\">COMPUTE_TRIPLES</span>", "<span class=\"xref std std-term\">DF_BASIS_CC</span>", "<span class=\"xref std std-term\">DFCC</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIPMOM</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_SCALE_OS</span>", "<span class=\"xref std std-term\">MP2_SCALE_SS</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_PERCENTAGE</span>", "<span class=\"xref std std-term\">OCC_TOLERANCE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RUN_CCSD</span>", "<span class=\"xref std std-term\">RUN_CEPA</span>", "<span class=\"xref std std-term\">RUN_MP2</span>", "<span class=\"xref std std-term\">RUN_MP3</span>", "<span class=\"xref std std-term\">RUN_MP4</span>", "<span class=\"xref std std-term\">SCS_CCSD</span>", "<span class=\"xref std std-term\">SCS_CEPA</span>", "<span class=\"xref std std-term\">SCS_MP2</span>", "<span class=\"xref std std-term\">TRIPLES_LOW_MEMORY</span>", "<span class=\"xref std std-term\">USE_DF_INTS</span>", "<span class=\"xref std std-term\">GDMA_LIMIT</span>", "<span class=\"xref std std-term\">GDMA_MULTIPOLE_UNITS</span>", "<span class=\"xref std std-term\">GDMA_ORIGIN</span>", "<span class=\"xref std std-term\">GDMA_RADIUS</span>", "<span class=\"xref std std-term\">GDMA_SWITCH</span>", "<span class=\"xref std std-term\">ACTIVE</span>", "<span class=\"xref std std-term\">BASIS_RELATIVISTIC</span>", "<span class=\"xref std std-term\">BENCH</span>", "<span class=\"xref std std-term\">BRIANQC_ENABLE</span>", "<span class=\"xref std std-term\">CC_TYPE</span>", "<span class=\"xref std std-term\">CI_TYPE</span>", "<span class=\"xref std std-term\">CUBEPROP_BASIS_FUNCTIONS</span>", "<span class=\"xref std std-term\">CUBEPROP_FILEPATH</span>", "<span class=\"xref std std-term\">CUBEPROP_ISOCONTOUR_THRESHOLD</span>", "<span class=\"xref std std-term\">CUBEPROP_ORBITALS</span>", "<span class=\"xref std std-term\">CUBEPROP_TASKS</span>", "<span class=\"xref std std-term\">CUBIC_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">CUBIC_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">CUBIC_GRID_OVERAGE</span>", "<span class=\"xref std std-term\">CUBIC_GRID_SPACING</span>", "<span class=\"xref std std-term\">DDX</span>", "<span class=\"xref std std-term\">DEBUG</span>", "<span class=\"xref std std-term\">DERTYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_CC</span>", "<span class=\"xref std std-term\">DIE_IF_NOT_CONVERGED</span>", "<span class=\"xref std std-term\">DKH_ORDER</span>", "<span class=\"xref std std-term\">DOCC</span>", "<span class=\"xref std std-term\">EXTERNAL_POTENTIAL_SYMMETRY</span>", "<span class=\"xref std std-term\">FREEZE_CORE</span>", "<span class=\"xref std std-term\">FREEZE_CORE_POLICY</span>", "<span class=\"xref std std-term\">FROZEN_DOCC</span>", "<span class=\"xref std std-term\">FROZEN_UOCC</span>", "<span class=\"xref std std-term\">INTEGRAL_PACKAGE</span>", "<span class=\"xref std std-term\">LITERAL_CFOUR</span>", "<span class=\"xref std std-term\">MAT_NUM_COLUMN_PRINT</span>", "<span class=\"xref std std-term\">MAX_RADIAL_MOMENT</span>", "<span class=\"xref std std-term\">MBIS_D_CONVERGENCE</span>", "<span class=\"xref std std-term\">MBIS_MAXITER</span>", "<span class=\"xref std std-term\">MBIS_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">MBIS_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">MBIS_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">MOLDEN_WITH_VIRTUAL</span>", "<span class=\"xref std std-term\">MP2_TYPE</span>", "<span class=\"xref std std-term\">MP_TYPE</span>", "<span class=\"xref std std-term\">NUM_FROZEN_DOCC</span>", "<span class=\"xref std std-term\">NUM_FROZEN_UOCC</span>", "<span class=\"xref std std-term\">PARENT_SYMMETRY</span>", "<span class=\"xref std std-term\">PCM</span>", "<span class=\"xref std std-term\">PE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">PRINT_NOONS</span>", "<span class=\"xref std std-term\">PROPERTIES</span>", "<span class=\"xref std std-term\">PROPERTIES_ORIGIN</span>", "<span class=\"xref std std-term\">PUREAM</span>", "<span class=\"xref std std-term\">QC_MODULE</span>", "<span class=\"xref std std-term\">RAS1</span>", "<span class=\"xref std std-term\">RAS2</span>", "<span class=\"xref std std-term\">RAS3</span>", "<span class=\"xref std std-term\">RAS4</span>", "<span class=\"xref std std-term\">RELATIVISTIC</span>", "<span class=\"xref std std-term\">RESTRICTED_DOCC</span>", "<span class=\"xref std std-term\">RESTRICTED_UOCC</span>", "<span class=\"xref std std-term\">SCF_TYPE</span>", "<span class=\"xref std std-term\">SCREENING</span>", "<span class=\"xref std std-term\">SOCC</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">WRITER_FILE_LABEL</span>", "<span class=\"xref std std-term\">CANONICALIZE_ACTIVE_FAVG</span>", "<span class=\"xref std std-term\">CANONICALIZE_INACTIVE_FAVG</span>", "<span class=\"xref std std-term\">CI_DIIS</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DOCC</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">FAVG</span>", "<span class=\"xref std std-term\">FAVG_START</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">FORCE_TWOCON</span>", "<span class=\"xref std std-term\">INTERNAL_ROTATIONS</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MO_READ</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">ROTATE_MO_ANGLE</span>", "<span class=\"xref std std-term\">ROTATE_MO_IRREP</span>", "<span class=\"xref std std-term\">ROTATE_MO_P</span>", "<span class=\"xref std std-term\">ROTATE_MO_Q</span>", "<span class=\"xref std std-term\">SOCC</span>", "<span class=\"xref std std-term\">TURN_ON_ACTV</span>", "<span class=\"xref std std-term\">WFN_SYM</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">OMEGA_ERF</span>", "ADC", "CCDENSITY", "CCENERGY", "CCEOM", "CCHBAR", "CCLAMBDA", "CCRESPONSE", "CCTRANSORT", "CCTRIPLES", "CFOUR", "CPHF", "DCT", "DDX", "DETCI", "DFEP2", "DFMP2", "DFOCC", "DLPNO", "DMRG", "EFP", "FINDIF", "FISAPT", "FNOCC", "GDMA", "GLOBALS", "MCSCF", "MINTS", "MRCC", "OCC", "OPTKING", "PCM", "PE", "PSIMRCC", "SAPT", "SCF", "THERMO", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MRCC_LEVEL</span>", "<span class=\"xref std std-term\">MRCC_METHOD</span>", "<span class=\"xref std std-term\">MRCC_NUM_DOUBLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_NUM_SINGLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_NUM_TRIPLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_OMP_NUM_THREADS</span>", "<span class=\"xref std std-term\">MRCC_RESTART</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">CC_MAXITER</span>", "<span class=\"xref std std-term\">CCL_ENERGY</span>", "<span class=\"xref std std-term\">CEPA_OS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_SOS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_SS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_TYPE</span>", "<span class=\"xref std std-term\">CUTOFF</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DO_DIIS</span>", "<span class=\"xref std std-term\">DO_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">DO_SCS</span>", "<span class=\"xref std std-term\">DO_SOS</span>", "<span class=\"xref std std-term\">E3_SCALE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EA_POLES</span>", "<span class=\"xref std std-term\">EKT_EA</span>", "<span class=\"xref std std-term\">EKT_IP</span>", "<span class=\"xref std std-term\">EP_EA_POLES</span>", "<span class=\"xref std std-term\">EP_IP_POLES</span>", "<span class=\"xref std std-term\">EP_MAXITER</span>", "<span class=\"xref std std-term\">IP_POLES</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">MAX_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">MO_MAXITER</span>", "<span class=\"xref std std-term\">MO_READ</span>", "<span class=\"xref std std-term\">MO_STEP_MAX</span>", "<span class=\"xref std std-term\">MO_WRITE</span>", "<span class=\"xref std std-term\">MOGRAD_DAMPING</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE2</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_ORBS_PRINT</span>", "<span class=\"xref std std-term\">OEPROP</span>", "<span class=\"xref std std-term\">OPT_METHOD</span>", "<span class=\"xref std std-term\">ORB_OPT</span>", "<span class=\"xref std std-term\">ORB_RESP_SOLVER</span>", "<span class=\"xref std std-term\">ORTH_TYPE</span>", "<span class=\"xref std std-term\">OS_SCALE</span>", "<span class=\"xref std std-term\">PCG_BETA_TYPE</span>", "<span class=\"xref std std-term\">PCG_CONVERGENCE</span>", "<span class=\"xref std std-term\">PCG_MAXITER</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RELAXED</span>", "<span class=\"xref std std-term\">REMP_A</span>", "<span class=\"xref std std-term\">RMS_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">SCS_TYPE</span>", "<span class=\"xref std std-term\">SOS_TYPE</span>", "<span class=\"xref std std-term\">SPIN_SCALE_TYPE</span>", "<span class=\"xref std std-term\">SS_SCALE</span>", "<span class=\"xref std std-term\">SYMMETRIZE</span>", "<span class=\"xref std std-term\">TPDM_ABCD_TYPE</span>", "<span class=\"xref std std-term\">WFN_TYPE</span>", "<span class=\"xref std std-term\">ADD_AUXILIARY_BONDS</span>", "<span class=\"xref std std-term\">AUXILIARY_BOND_FACTOR</span>", "<span class=\"xref std std-term\">CART_HESS_READ</span>", "<span class=\"xref std std-term\">CARTESIAN_SYM_TOLERANCE</span>", "<span class=\"xref std std-term\">CONSECUTIVE_BACKSTEPS</span>", "<span class=\"xref std std-term\">COVALENT_CONNECT</span>", "<span class=\"xref std std-term\">DYNAMIC_LEVEL</span>", "<span class=\"xref std std-term\">ENSURE_BT_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXT_FORCE_BEND</span>", "<span class=\"xref std std-term\">EXT_FORCE_CARTESIAN</span>", "<span class=\"xref std std-term\">EXT_FORCE_DIHEDRAL</span>", "<span class=\"xref std std-term\">EXT_FORCE_DISTANCE</span>", "<span class=\"xref std std-term\">EXT_FORCE_OOFP</span>", "<span class=\"xref std std-term\">FLEXIBLE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">FRAG_MODE</span>", "<span class=\"xref std std-term\">FRAG_REF_ATOMS</span>", "<span class=\"xref std std-term\">FREEZE_INTERFRAG</span>", "<span class=\"xref std std-term\">FREEZE_INTRAFRAG</span>", "<span class=\"xref std std-term\">FROZEN_BEND</span>", "<span class=\"xref std std-term\">FROZEN_CARTESIAN</span>", "<span class=\"xref std std-term\">FROZEN_DIHEDRAL</span>", "<span class=\"xref std std-term\">FROZEN_DISTANCE</span>", "<span class=\"xref std std-term\">FROZEN_OOFP</span>", "<span class=\"xref std std-term\">FULL_HESS_EVERY</span>", "<span class=\"xref std std-term\">G_CONVERGENCE</span>", "<span class=\"xref std std-term\">GEOM_MAXITER</span>", "<span class=\"xref std std-term\">H_BOND_CONNECT</span>", "<span class=\"xref std std-term\">H_GUESS_EVERY</span>", "<span class=\"xref std std-term\">H_UPDATE_DEN_TOL</span>", "<span class=\"xref std std-term\">HESS_UPDATE</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT_MAX</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT_SCALE</span>", "<span class=\"xref std std-term\">HESS_UPDATE_USE_LAST</span>", "<span class=\"xref std std-term\">INTCOS_GENERATE_EXIT</span>", "<span class=\"xref std std-term\">INTERFRAG_COLLINEAR_TOL</span>", "<span class=\"xref std std-term\">INTERFRAG_COORDS</span>", "<span class=\"xref std std-term\">INTERFRAG_DIST_INV</span>", "<span class=\"xref std std-term\">INTERFRAG_HESS</span>", "<span class=\"xref std std-term\">INTERFRAG_MODE</span>", "<span class=\"xref std std-term\">INTERFRAG_STEP_LIMIT</span>", "<span class=\"xref std std-term\">INTERFRAGMENT_CONNECT</span>", "<span class=\"xref std std-term\">INTRAFRAG_HESS</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT_MAX</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT_MIN</span>", "<span class=\"xref std std-term\">IRC_DIRECTION</span>", "<span class=\"xref std std-term\">IRC_POINTS</span>", "<span class=\"xref std std-term\">IRC_STEP_SIZE</span>", "<span class=\"xref std std-term\">MAX_DISP_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAX_ENERGY_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAX_FORCE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">OPT_COORDINATES</span>", "<span class=\"xref std std-term\">OPT_RESTART</span>", "<span class=\"xref std std-term\">OPT_TYPE</span>", "<span class=\"xref std std-term\">PRINT_OPT_PARAMS</span>", "<span class=\"xref std std-term\">PRINT_TRAJECTORY_XYZ_FILE</span>", "<span class=\"xref std std-term\">RANGED_BEND</span>", "<span class=\"xref std std-term\">RANGED_DIHEDRAL</span>", "<span class=\"xref std std-term\">RANGED_DISTANCE</span>", "<span class=\"xref std std-term\">RANGED_OOFP</span>", "<span class=\"xref std std-term\">RFO_FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">RFO_NORMALIZATION_MAX</span>", "<span class=\"xref std std-term\">RFO_ROOT</span>", "<span class=\"xref std std-term\">RMS_DISP_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">RMS_FORCE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">RSRFO_ALPHA_MAX</span>", "<span class=\"xref std std-term\">SAVE_OPTIMIZATION</span>", "<span class=\"xref std std-term\">STEP_TYPE</span>", "<span class=\"xref std std-term\">TEST_B</span>", "<span class=\"xref std std-term\">TEST_DERIVATIVE_B</span>", "<span class=\"xref std std-term\">WRITE_OPT_HISTORY</span>", "<span class=\"xref std std-term\">WRITE_OPT_RESULT</span>", "<span class=\"xref std std-term\">WRITE_TRAJECTORY</span>", "<span class=\"xref std std-term\">PCM_CC_TYPE</span>", "<span class=\"xref std std-term\">PCM_SCF_TYPE</span>", "<span class=\"xref std std-term\">PCMSOLVER_PARSED_FNAME</span>", "<span class=\"xref std std-term\">BORDER</span>", "<span class=\"xref std std-term\">BORDER_N_REDIST</span>", "<span class=\"xref std std-term\">BORDER_REDIST_ORDER</span>", "<span class=\"xref std std-term\">BORDER_REDIST_POL</span>", "<span class=\"xref std std-term\">BORDER_RMIN</span>", "<span class=\"xref std std-term\">BORDER_RMIN_UNIT</span>", "<span class=\"xref std std-term\">BORDER_TYPE</span>", "<span class=\"xref std std-term\">DAMP_INDUCED</span>", "<span class=\"xref std std-term\">DAMP_MULTIPOLE</span>", "<span class=\"xref std std-term\">DAMPING_FACTOR_INDUCED</span>", "<span class=\"xref std std-term\">DAMPING_FACTOR_MULTIPOLE</span>", "<span class=\"xref std std-term\">INDUCED_CONVERGENCE</span>", "<span class=\"xref std std-term\">ISOTROPIC_POL</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">PE_ECP</span>", "<span class=\"xref std std-term\">POTFILE</span>", "<span class=\"xref std std-term\">SUMMATION_FIELDS</span>", "<span class=\"xref std std-term\">TREE_EXPANSION_ORDER</span>", "<span class=\"xref std std-term\">TREE_THETA</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">CORR_ANSATZ</span>", "<span class=\"xref std std-term\">CORR_CCSD_T</span>", "<span class=\"xref std std-term\">CORR_CHARGE</span>", "<span class=\"xref std std-term\">CORR_MULTP</span>", "<span class=\"xref std std-term\">CORR_WFN</span>", "<span class=\"xref std std-term\">COUPLING</span>", "<span class=\"xref std std-term\">COUPLING_TERMS</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DIAGONAL_CCSD_T</span>", "<span class=\"xref std std-term\">DIAGONALIZE_HEFF</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_START</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">FAVG_CCSD_T</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">HEFF4</span>", "<span class=\"xref std std-term\">HEFF_PRINT</span>", "<span class=\"xref std std-term\">LOCK_SINGLET</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_CCSD_METHOD</span>", "<span class=\"xref std std-term\">MP2_GUESS</span>", "<span class=\"xref std std-term\">NO_SINGLES</span>", "<span class=\"xref std std-term\">OFFDIAGONAL_CCSD_T</span>", "<span class=\"xref std std-term\">PERTURB_CBS</span>", "<span class=\"xref std std-term\">PERTURB_CBS_COUPLING</span>", "<span class=\"xref std std-term\">PT_ENERGY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">SMALL_CUTOFF</span>", "<span class=\"xref std std-term\">TIKHONOW_MAX</span>", "<span class=\"xref std std-term\">TIKHONOW_OMEGA</span>", "<span class=\"xref std std-term\">TIKHONOW_TRIPLES</span>", "<span class=\"xref std std-term\">TRIPLES_ALGORITHM</span>", "<span class=\"xref std std-term\">TRIPLES_DIIS</span>", "<span class=\"xref std std-term\">USE_SPIN_SYM</span>", "<span class=\"xref std std-term\">USE_SPIN_SYMMETRY</span>", "<span class=\"xref std std-term\">WFN_SYM</span>", "<span class=\"xref std std-term\">ZERO_INTERNAL_AMPS</span>", "<span class=\"xref std std-term\">AIO_CPHF</span>", "<span class=\"xref std std-term\">AIO_DF_INTS</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">CCD_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">CCD_MAXITER</span>", "<span class=\"xref std std-term\">CCD_T_CONVERGENCE</span>", "<span class=\"xref std std-term\">COUPLED_INDUCTION</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DENOMINATOR_ALGORITHM</span>", "<span class=\"xref std std-term\">DENOMINATOR_DELTA</span>", "<span class=\"xref std std-term\">DF_BASIS_ELST</span>", "<span class=\"xref std std-term\">DF_BASIS_SAPT</span>", "<span class=\"xref std std-term\">DO_CCD_DISP</span>", "<span class=\"xref std std-term\">DO_DISP_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_IND30_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_IND_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_MBPT_DISP</span>", "<span class=\"xref std std-term\">DO_THIRD_ORDER</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXCH_SCALE_ALPHA</span>", "<span class=\"xref std std-term\">FREEZE_CORE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MAX_CCD_DIISVECS</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MIN_CCD_DIISVECS</span>", "<span class=\"xref std std-term\">NAT_ORBS_T2</span>", "<span class=\"xref std std-term\">NAT_ORBS_T3</span>", "<span class=\"xref std std-term\">NAT_ORBS_V4</span>", "<span class=\"xref std std-term\">OCC_TOLERANCE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">SAPT0_E10</span>", "<span class=\"xref std std-term\">SAPT0_E20DISP</span>", "<span class=\"xref std std-term\">SAPT0_E20IND</span>", "<span class=\"xref std std-term\">SAPT_DFT_DO_DHF</span>", "<span class=\"xref std std-term\">SAPT_DFT_DO_HYBRID</span>", "<span class=\"xref std std-term\">SAPT_DFT_EXCH_DISP_FIXED_SCALE</span>", "<span class=\"xref std std-term\">SAPT_DFT_EXCH_DISP_SCALE_SCHEME</span>", "<span class=\"xref std std-term\">SAPT_DFT_FUNCTIONAL</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_DETERMINATION</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_SHIFT_A</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_SHIFT_B</span>", "<span class=\"xref std std-term\">SAPT_DFT_MP2_DISP_ALG</span>", "<span class=\"xref std std-term\">SAPT_FDDS_DISP_LEG_LAMBDA</span>", "<span class=\"xref std std-term\">SAPT_FDDS_DISP_NUM_POINTS</span>", "<span class=\"xref std std-term\">SAPT_FDDS_V2_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">SAPT_LEVEL</span>", "<span class=\"xref std std-term\">SAPT_MEM_CHECK</span>", "<span class=\"xref std std-term\">SAPT_MEM_FACTOR</span>", "<span class=\"xref std std-term\">SAPT_MEM_SAFETY</span>", "<span class=\"xref std std-term\">SAPT_QUIET</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">BASIS_GUESS</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_DENSITY_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_MAXITER_FINAL</span>", "<span class=\"xref std std-term\">COSX_OVERLAP_FITTING</span>", "<span class=\"xref std std-term\">COSX_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">COSX_RADIAL_POINTS_FINAL</span>", "<span class=\"xref std std-term\">COSX_RADIAL_POINTS_INITIAL</span>", "<span class=\"xref std std-term\">COSX_SPHERICAL_POINTS_FINAL</span>", "<span class=\"xref std std-term\">COSX_SPHERICAL_POINTS_INITIAL</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DAMPING_CONVERGENCE</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DF_BASIS_GUESS</span>", "<span class=\"xref std std-term\">DF_BASIS_SAD</span>", "<span class=\"xref std std-term\">DF_BASIS_SCF</span>", "<span class=\"xref std std-term\">DF_BUMP_R0</span>", "<span class=\"xref std std-term\">DF_BUMP_R1</span>", "<span class=\"xref std std-term\">DF_DOMAINS</span>", "<span class=\"xref std std-term\">DF_FITTING_CONDITION</span>", "<span class=\"xref std std-term\">DF_INTS_IO</span>", "<span class=\"xref std std-term\">DF_INTS_NUM_THREADS</span>", "<span class=\"xref std std-term\">DF_METRIC</span>", "<span class=\"xref std std-term\">DF_SCF_GUESS</span>", "<span class=\"xref std std-term\">DF_THETA</span>", "<span class=\"xref std std-term\">DFT_ALPHA</span>", "<span class=\"xref std std-term\">DFT_ALPHA_C</span>", "<span class=\"xref std std-term\">DFT_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MAX_RADIUS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MIN_POINTS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_SCHEME</span>", "<span class=\"xref std std-term\">DFT_BS_RADIUS_ALPHA</span>", "<span class=\"xref std std-term\">DFT_DENSITY_TOLERANCE</span>", "<span class=\"xref std std-term\">DFT_DISPERSION_PARAMETERS</span>", "<span class=\"xref std std-term\">DFT_GRAC_ALPHA</span>", "<span class=\"xref std std-term\">DFT_GRAC_BETA</span>", "<span class=\"xref std std-term\">DFT_GRAC_C_FUNC</span>", "<span class=\"xref std std-term\">DFT_GRAC_SHIFT</span>", "<span class=\"xref std std-term\">DFT_GRAC_X_FUNC</span>", "<span class=\"xref std std-term\">DFT_GRID_NAME</span>", "<span class=\"xref std std-term\">DFT_NUCLEAR_SCHEME</span>", "<span class=\"xref std std-term\">DFT_OMEGA</span>", "<span class=\"xref std std-term\">DFT_OMEGA_C</span>", "<span class=\"xref std std-term\">DFT_PRUNING_ALPHA</span>", "<span class=\"xref std std-term\">DFT_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">DFT_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_RADIAL_SCHEME</span>", "<span class=\"xref std std-term\">DFT_REMOVE_DISTANT_POINTS</span>", "<span class=\"xref std std-term\">DFT_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_SPHERICAL_SCHEME</span>", "<span class=\"xref std std-term\">DFT_V2_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">DFT_VV10_B</span>", "<span class=\"xref std std-term\">DFT_VV10_C</span>", "<span class=\"xref std std-term\">DFT_VV10_POSTSCF</span>", "<span class=\"xref std std-term\">DFT_VV10_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_VV10_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">DFT_VV10_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_WEIGHTS_TOLERANCE</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_RMS_ERROR</span>", "<span class=\"xref std std-term\">DIIS_START</span>", "<span class=\"xref std std-term\">DISTRIBUTED_MATRIX</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXTERN</span>", "<span class=\"xref std std-term\">FAIL_ON_MAXITER</span>", "<span class=\"xref std std-term\">FOLLOW_STEP_INCREMENT</span>", "<span class=\"xref std std-term\">FOLLOW_STEP_SCALE</span>", "<span class=\"xref std std-term\">FRAC_DIIS</span>", "<span class=\"xref std std-term\">FRAC_LOAD</span>", "<span class=\"xref std std-term\">FRAC_OCC</span>", "<span class=\"xref std std-term\">FRAC_RENORMALIZE</span>", "<span class=\"xref std std-term\">FRAC_START</span>", "<span class=\"xref std std-term\">FRAC_VAL</span>", "<span class=\"xref std std-term\">GUESS</span>", "<span class=\"xref std std-term\">GUESS_MIX</span>", "<span class=\"xref std std-term\">GUESS_PERSIST</span>", "<span class=\"xref std std-term\">INCFOCK</span>", "<span class=\"xref std std-term\">INCFOCK_CONVERGENCE</span>", "<span class=\"xref std std-term\">INCFOCK_FULL_FOCK_EVERY</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT_CUTOFF</span>", "<span class=\"xref std std-term\">LINK_INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">MAX_ATTEMPTS</span>", "<span class=\"xref std std-term\">MAX_MEM_BUF</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">MOM_OCC</span>", "<span class=\"xref std std-term\">MOM_START</span>", "<span class=\"xref std std-term\">MOM_VIR</span>", "<span class=\"xref std std-term\">NL_DISPERSION_PARAMETERS</span>", "<span class=\"xref std std-term\">ONEPOT_GRID_READ</span>", "<span class=\"xref std std-term\">ORBITALS_WRITE</span>", "<span class=\"xref std std-term\">PARALLEL</span>", "<span class=\"xref std std-term\">PERTURB_DIPOLE</span>", "<span class=\"xref std std-term\">PERTURB_H</span>", "<span class=\"xref std std-term\">PERTURB_MAGNITUDE</span>", "<span class=\"xref std std-term\">PERTURB_WITH</span>", "<span class=\"xref std std-term\">PHI_POINTS</span>", "<span class=\"xref std std-term\">PK_ALL_NONSYM</span>", "<span class=\"xref std std-term\">PK_MAX_BUCKETS</span>", "<span class=\"xref std std-term\">PRINT_BASIS</span>", "<span class=\"xref std std-term\">PRINT_MOS</span>", "<span class=\"xref std std-term\">PROCESS_GRID</span>", "<span class=\"xref std std-term\">QCHF</span>", "<span class=\"xref std std-term\">R_POINTS</span>", "<span class=\"xref std std-term\">RADIUS</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">S_CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">S_ORTHOGONALIZATION</span>", "<span class=\"xref std std-term\">S_TOLERANCE</span>", "<span class=\"xref std std-term\">SAD_CHOL_TOLERANCE</span>", "<span class=\"xref std std-term\">SAD_D_CONVERGENCE</span>", "<span class=\"xref std std-term\">SAD_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">SAD_FRAC_OCC</span>", "<span class=\"xref std std-term\">SAD_MAXITER</span>", "<span class=\"xref std std-term\">SAD_PRINT</span>", "<span class=\"xref std std-term\">SAD_SCF_TYPE</span>", "<span class=\"xref std std-term\">SAD_SPIN_AVERAGE</span>", "<span class=\"xref std std-term\">SAPGAU_BASIS</span>", "<span class=\"xref std std-term\">SAPT</span>", "<span class=\"xref std std-term\">SAVE_JK</span>", "<span class=\"xref std std-term\">SAVE_UHF_NOS</span>", "<span class=\"xref std std-term\">SCF_INITIAL_ACCELERATOR</span>", "<span class=\"xref std std-term\">SCF_INITIAL_FINISH_DIIS_TRANSITION</span>", "<span class=\"xref std std-term\">SCF_INITIAL_START_DIIS_TRANSITION</span>", "<span class=\"xref std std-term\">SCF_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">SCF_PROPERTIES</span>", "<span class=\"xref std std-term\">SCF_SUBTYPE</span>", "<span class=\"xref std std-term\">SOLVER_CONVERGENCE</span>", "<span class=\"xref std std-term\">SOLVER_MAXITER</span>", "<span class=\"xref std std-term\">SOLVER_N_GUESS</span>", "<span class=\"xref std std-term\">SOLVER_N_ROOT</span>", "<span class=\"xref std std-term\">SOLVER_ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SOSCF</span>", "<span class=\"xref std std-term\">SOSCF_CONV</span>", "<span class=\"xref std std-term\">SOSCF_MAX_ITER</span>", "<span class=\"xref std std-term\">SOSCF_MIN_ITER</span>", "<span class=\"xref std std-term\">SOSCF_PRINT</span>", "<span class=\"xref std std-term\">SOSCF_START_CONVERGENCE</span>", "<span class=\"xref std std-term\">STABILITY_ANALYSIS</span>", "<span class=\"xref std std-term\">TDSCF_COEFF_CUTOFF</span>", "<span class=\"xref std std-term\">TDSCF_GUESS</span>", "<span class=\"xref std std-term\">TDSCF_MAXITER</span>", "<span class=\"xref std std-term\">TDSCF_PRINT</span>", "<span class=\"xref std std-term\">TDSCF_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">TDSCF_STATES</span>", "<span class=\"xref std std-term\">TDSCF_TDA</span>", "<span class=\"xref std std-term\">TDSCF_TDM_PRINT</span>", "<span class=\"xref std std-term\">TDSCF_TRIPLETS</span>", "<span class=\"xref std std-term\">THETA_POINTS</span>", "<span class=\"xref std std-term\">THICKNESS</span>", "<span class=\"xref std std-term\">TILE_SZ</span>", "<span class=\"xref std std-term\">UHF_NOONS</span>", "<span class=\"xref std std-term\">WCOMBINE</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">P</span>", "<span class=\"xref std std-term\">ROTATIONAL_SYMMETRY_NUMBER</span>", "<span class=\"xref std std-term\">T</span>", "ADC", "CCENERGY", "CFOUR", "DCT", "DDX", "DETCI", "DFMP2", "DFOCC", "DLPNO", "DMRG", "EFP", "FISAPT", "FNOCC", "GDMA", "MCSCF", "MRCC", "OCC", "OEPROP", "PCM", "PE", "PSIMRCC", "SAPT", "SCF", "THERMO", "NCB31", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "Keywords by Alpha", "Keywords by Module", "Physical Constants", "&lt;no title&gt;", "PSIOH Intermediate Files", "PSI Variables by Module", "BRIANQC", "CFOUR", "CHEMPS2", "COOKBOOK", "&lt;no title&gt;", "DFTD3", "DFTD4", "DKH", "ERD", "GCP", "GDMA", "GPU_DFCC", "JSON", "LIBEFP", "MRCC", "PCMSOLVER", "PSI4NUMPY", "PYTHON", "SIMINT", "SNSMP2", "V2RDM_CASSCF", "Basis Sets", "Basis Sets by Element", "Auxiliary Basis Sets", "Basis Sets by Family", "Bibliography", "Interface to the BrianQC GPU module by the BrianQC team", "Build &amp; Run FAQ", "Obtaining <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Compiling and Installing from Source", "Capabilities and Alternate Implementations", "Complete Basis Set", "&lt;no title&gt;", "CC: Coupled Cluster Theory", "Interface to CFOUR by J. Stanton &amp; J. Gauss", "&lt;no title&gt;", "&lt;no title&gt;", "Interface to CheMPS2 by S. Wouters", "Code style conventions", "Conda Binary Distribution", "Interface to CPPE by M. Scheurer", "Generation of Cube Files \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">cubeprop()</span></code>", "Customization: Adding Simple Extensions", "Database \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">database()</span></code>", "DCT: Density Cumulant Theory", "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst", "CI: Configuration Interaction", "DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory", "DFT: Density Functional Theory", "DFT Functionals", "Interface to DFTD3 by S. Grimme", "DFT-NL", "Spectroscopic Constants for Diatomics", "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess", "DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2", "Updating the <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users\u2019 and Programmers\u2019 Manual", "Interface to LibECPInt by R. Shaw", "Single-Point Energy \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">energy()</span></code>", "Interface to ERD by N. Flocke and V. Lotrich", "Installation and Runtime Configuration", "External API Objects", "Interface to programs through FCHK files \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">fchk()</span></code>", "F/I-SAPT: Functional Group and/or Intramolecular SAPT", "FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4", "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">frequency()</span></code> and <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">hessian()</span></code>", "Interface to gau2grid by D. G. A. Smith", "Interface to gCP by S. Grimme", "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">gdma()</span></code>", "PSI Variables by Alpha", "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>: Open-Source Quantum Chemistry", "A <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Tutorial", "Function Intercalls", "Interfaces: Enhancing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Capabilities", "Introduction", "Interface to LIBEFP by I. Kaliman", "Interface to Libint by E. Valeev", "Interface to Libxc by M. A. L. Marques", "Adding Add-Ons", "Git, Versioning", "Managing: Git, Conda, CMake and all that", "Release Procedures", "MCSCF: Multi-Configurational Self-Consistent-Field", "Theoretical Methods: SCF to FCI", "Interface to Molden \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">molden()</span></code>", "Interface to MRCC by M. K\u00e1llay", "&lt;no title&gt;", "Basis Set Superposition Corrections", "Notes on Options", "Notes on Options", "Interface to NumPy", "OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories", "Evaluation of One-Electron Properties \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">oeprop()</span></code>", "Geometry Optimization \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">optimize()</span></code> and <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">gradient()</span></code>", "LibOptions: globals, locals, has_changed and all that", "Geometry Optimization", "Interface to PCMSolver by R. Di Remigio", "PEP1: Proposing PsiPEP for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA", "Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw", "Plugin v2rdm_casscf by A. E. DePrince", "Creating New Plugins", "Adding Methods to Driver", "Linear Algebra in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Community Code of Conduct", "Programming with the Core Libraries", "Debugging and Profiling", "Programmers FAQ", "Integrating New Features into <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Where to Get Help", "Integrals in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Introduction to Programming in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Adding New Code to <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Setting Up Your Development Environment", "C++ Style", "Python Style", "General layout of the core: where new C++ code should live", "Ways to Add Code: Psi4NumPy, Plugins, Full Integration", "Welcome to New Programmers", "Property", "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> API: Linking C++ and Python", "PsiAPI Tutorial: Using Psi4 as a Python Module", "PSIMRCC Implementation of Mk-MRCC Theory", "PsiPEP: Plans and Practices to Organize <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Psithon Functions: Invoking a Calculation", "Psithon: Structuring an Input File", "Molecule and Geometry Specification", "Defining a Method Alias", "Creating a Database", "Scalar relativistic Hamiltonians", "SAPT: Symmetry-Adapted Perturbation Theory", "HF: Hartree\u2013Fock Theory", "Interface to SIMINT by B. Pritchard", "Embarrassing Parallelism", "TDSCF: Time-dependent Hartree\u2013Fock and density-functional theory", "Test Suite and Sample Inputs", "Vibrational and Thermochemical Analysis", "Psithon Tutorial: Using <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> as an Executable"], "terms": {"activ": [0, 1, 2, 13, 77, 80, 87, 93, 106, 150, 190, 213, 241, 258, 266, 282, 293, 333, 376, 452, 537, 549, 567, 585, 590, 652, 660, 674, 703, 793, 886, 982, 987, 993, 1157, 1185, 1189, 1192, 1196, 1201, 1208, 1214, 1217, 1361, 1484, 1640, 1671, 1681, 1690, 1697, 1698, 1701, 1702, 1703, 1705, 1706, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1765, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1811, 1812, 1813], "basis_relativist": [0, 1, 2, 8, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "bench": [0, 1, 2, 1671, 1681, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 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"throughout": [639, 1192, 1671, 1725, 1790, 1801, 1806, 1807], "kl": [639, 1192, 1671, 1675, 1731], "ka": [639, 1192, 1671], "xvee": [639, 1192, 1671], "vmol": [641, 1192, 1671], "argo": [641, 1192, 1671], "anyth": [642, 1192, 1671, 1705, 1711, 1750, 1757, 1778, 1802, 1804, 1807], "interest": [642, 1192, 1671, 1706, 1723, 1725, 1727, 1736, 1739, 1743, 1754, 1768, 1770, 1786, 1797, 1798, 1801, 1804, 1810, 1813], "joda_print": [642, 1192, 1671], "999": [642, 1192, 1671, 1755, 1772], "lineq_typ": [643, 1192, 1671], "popl": [645, 927, 1192, 1199, 1671, 1674, 1698, 1699, 1702, 1740], "offer": [645, 678, 1192, 1671, 1725, 1750, 1773, 1806], "although": [645, 1192, 1671, 1711, 1751, 1767, 1771, 1779, 1786, 1793, 1797, 1802, 1807, 1813], "omit": [646, 658, 1192, 1671, 1698, 1740, 1801], "integerword": [648, 1192, 1671], "kb": [648, 1192, 1671, 1673, 1801], "tb": [648, 1192, 1671], "000": [649, 1192, 1671, 1673, 1731, 1771, 1797, 1813], "381": [649, 1192, 1671, 1771], "762": [649, 1192, 1671], "100000000": [649, 1192, 1671, 1711], "unavail": [650, 677, 1192, 1671, 1740, 1807], "mr": [651, 1192, 1671, 1761], "adiabat": [653, 1192, 1671, 1725], "ichino": [653, 1192, 1671], "lvc": [653, 1192, 1671], "tajti": [653, 1192, 1671], "szalai": [653, 1192, 1671], "furthermor": [653, 1192, 1217, 1622, 1671, 1721, 1767, 1771, 1810], "nacv": [653, 1192, 1671], "multiroot": [653, 1192, 1671], "cfour_eom_nst": [653, 1192, 1671], "dne": [653, 663, 1192, 1671], "abort": [654, 1192, 1671], "plug": [654, 1192, 1671], "awai": [654, 1192, 1671, 1806, 1807], "discourag": [654, 1192, 1671, 1705, 1739, 1779, 1807], "qrhf": [656, 668, 669, 670, 1192, 1671], "2a_1": [658, 1192, 1671, 1802], "cation": [658, 1192, 1671, 1681, 1725, 1737, 1802, 1806, 1811], "xvmol": [658, 1192, 1671], "strang": [658, 1192, 1671], "perceiv": [658, 1192, 1671], "henc": [658, 677, 1192, 1671, 1716, 1723, 1725, 1763, 1767, 1790, 1797, 1798, 1806, 1813], "blindli": [658, 1192, 1671, 1711], "omp_num_thread": [659, 1192, 1210, 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1192, 1671, 1674, 1690, 1698, 1699, 1779], "7f": [689, 1192, 1671, 1674, 1698, 1699, 1779], "9g": [689, 1192, 1671, 1779], "6d": [689, 1192, 1671, 1674, 1690, 1698, 1699, 1779], "10f": [689, 1192, 1671, 1674, 1698, 1699, 1771, 1779], "15g": [689, 1192, 1671, 1779], "m_": [690, 863, 882, 1192, 1196, 1210, 1215, 1224, 1225, 1384, 1671, 1718, 1723, 1798, 1802], "birad": [690, 1192, 1671], "meanso": [691, 1192, 1671], "98": [691, 1192, 1671, 1681, 1702, 1708, 1807, 1811], "1823": [691, 1192, 1671], "1833": [691, 1192, 1671], "c2v": [694, 986, 1192, 1201, 1218, 1633, 1671, 1681, 1714, 1802, 1807, 1811, 1812], "c2h": [694, 986, 1192, 1201, 1671, 1714, 1802], "d2h": [694, 986, 1192, 1201, 1671, 1714, 1802], "principl": [695, 1192, 1671, 1702, 1711, 1750, 1786, 1797, 1807, 1813], "broken": [695, 1192, 1217, 1548, 1659, 1671, 1720, 1737, 1759], "seem": [695, 784, 1192, 1196, 1671, 1706, 1735, 1779, 1806, 1807, 1808], "tripli": [695, 1192, 1671], "quadrupli": [695, 1192, 1671], "pentupli": [695, 1192, 1671], "reader": [695, 1192, 1671, 1723, 1806], "encourag": [695, 1192, 1671, 1716, 1739, 1755], "he": [695, 1119, 1192, 1207, 1659, 1671, 1674, 1681, 1696, 1699, 1701, 1706, 1720, 1725, 1751, 1763, 1775, 1802, 1806, 1807, 1811], "inclin": [695, 1192, 1671], "sym_check": [695, 1192, 1671], "adjoint": [696, 1192, 1671, 1722], "2h": [696, 1192, 1671, 1725, 1802, 1807], "t3": [697, 1192, 1671], "speed": [697, 1192, 1216, 1418, 1419, 1444, 1671, 1673, 1703, 1706, 1723, 1724, 1725, 1767, 1797, 1806, 1807, 1813], "thermodynam": [699, 1192, 1218, 1632, 1633, 1634, 1671, 1681, 1797, 1811, 1812, 1813], "abbrevi": [699, 1192, 1671, 1706, 1711], "invari": [700, 1192, 1671, 1702, 1767, 1786, 1810], "demand": [701, 1192, 1671, 1740, 1806], "cpu": [702, 1192, 1671, 1807], "fcmint": [704, 1192, 1671], "zpe": [705, 1192, 1671, 1720, 1812], "xvtran": [706, 1192, 1671], "11": [708, 1192, 1217, 1473, 1659, 1671, 1673, 1675, 1681, 1682, 1702, 1706, 1720, 1725, 1727, 1737, 1739, 1740, 1750, 1771, 1786, 1790, 1801, 1806, 1807, 1810, 1811], "counterpart": [711, 1192, 1671, 1681, 1711, 1731, 1736, 1763, 1767, 1771, 1806, 1807, 1811], "safeti": [712, 1044, 1193, 1204, 1216, 1217, 1466, 1602, 1671, 1790, 1806], "rcphf": [717, 1193, 1671], "out_of_cor": [719, 1152, 1193, 1207, 1217, 1593, 1604, 1671, 1717, 1722, 1772, 1807], "dfdirj": [719, 1152, 1193, 1207, 1671, 1807], "0e": [720, 914, 966, 1022, 1047, 1048, 1065, 1072, 1078, 1079, 1106, 1126, 1193, 1199, 1200, 1204, 1205, 1207, 1210, 1212, 1216, 1217, 1220, 1334, 1335, 1349, 1427, 1439, 1446, 1471, 1472, 1473, 1482, 1490, 1498, 1529, 1551, 1556, 1600, 1601, 1605, 1611, 1615, 1671, 1725, 1740, 1764, 1806, 1807, 1813], "dl": [722, 1193, 1661, 1671, 1674, 1699, 1700, 1701], "highli": [724, 1194, 1671, 1681, 1721, 1722, 1723, 1725, 1731, 1750, 1779, 1798, 1806, 1807, 1811], "twostep": [724, 725, 744, 747, 748, 1194, 1671, 1721], "dpd": [726, 847, 1194, 1196, 1671, 1675], "percentag": [727, 1194, 1215, 1217, 1388, 1483, 1671, 1771], "stall": [727, 1194, 1215, 1217, 1388, 1483, 1671], "oscillatori": [727, 1194, 1215, 1217, 1388, 1483, 1671, 1721, 1807], "dc": [728, 740, 748, 1194, 1671, 1681, 1702, 1721, 1750, 1811], "odc": [728, 740, 1194, 1671, 1681, 1721, 1750, 1811], "cepa0": [728, 946, 1194, 1199, 1211, 1234, 1671], "bcc": [729, 1194, 1671], "variation": [737, 1194, 1671, 1721, 1723, 1731, 1758], "macro": [739, 1194, 1671, 1725], "micro": [739, 1194, 1671, 1807], "alogrithm": [743, 747, 1194, 1671], "characterist": [759, 772, 1195, 1671, 1673, 1722, 1732, 1736], "sphere": [759, 770, 771, 772, 1195, 1217, 1489, 1573, 1582, 1627, 1671, 1722, 1807], "fast": [760, 1195, 1671, 1706, 1722, 1723, 1736, 1757, 1779, 1807], "fmm": [761, 762, 1195, 1214, 1377, 1378, 1671, 1722], "logfil": [765, 1195, 1671, 1722], "histori": [765, 1195, 1212, 1337, 1355, 1356, 1671, 1722, 1755, 1757, 1771, 1773], "solvat": [767, 778, 1195, 1639, 1671, 1706, 1717, 1745, 1749, 1772], "cosmo": [767, 1195, 1671, 1722], "lpb": [767, 779, 1195, 1671, 1722], "lebedev": [768, 774, 1195, 1217, 1520, 1521, 1528, 1671, 1722, 1725], "302": [768, 1130, 1195, 1207, 1217, 1520, 1671, 1708, 1722, 1725], "caviti": [769, 770, 771, 1195, 1671, 1749, 1772], "uff": [771, 1195, 1671, 1722, 1772], "bondi": [771, 1195, 1671, 1702, 1722], "radial": [773, 1125, 1129, 1195, 1207, 1217, 1477, 1478, 1503, 1517, 1518, 1526, 1581, 1671, 1722, 1725, 1745, 1768, 1807], "110": [774, 1195, 1217, 1479, 1671, 1675, 1677, 1702, 1722, 1725, 1771], "solvent": [776, 777, 778, 779, 1195, 1671, 1710, 1717, 1749, 1750, 1751, 1772], "sensit": [776, 1156, 1195, 1207, 1217, 1568, 1671, 1720, 1722, 1741, 1760, 1770, 1801, 1803], "solvent_epsilon": [776, 1195, 1671, 1722], "dielectr": [777, 778, 1195, 1671, 1722], "equilibrium": [778, 1195, 1659, 1671, 1720, 1721, 1750, 1772], "deby": [779, 1195, 1671, 1673, 1722], "h\u00fcckel": [779, 1195, 1671, 1722], "ang": [779, 1195, 1671, 1722, 1771, 1797, 1802, 1813], "ra": [780, 783, 784, 787, 788, 790, 792, 793, 794, 795, 796, 835, 857, 858, 873, 875, 876, 877, 880, 888, 1095, 1196, 1207, 1640, 1671, 1681, 1723, 1774, 1779, 1811], "sa": [781, 1196, 1671, 1681, 1811], "paper": [784, 1196, 1671, 1681, 1725, 1730, 1739, 1750, 1768, 1774, 1779, 1806, 1811], "slower": [784, 1196, 1671, 1779, 1807], "worthwhil": [784, 1196, 1671, 1706], "disappear": [784, 1196, 1671], "rememb": [784, 1196, 1671, 1705, 1706, 1770, 1786], "clever": [784, 1196, 1671, 1711, 1725], "iv": [790, 792, 793, 794, 796, 858, 873, 875, 877, 1196, 1671, 1747, 1779], "ex_lvl": [792, 1196, 1671], "max_holes_i": [792, 1196, 1671], "max_parts_iv": [792, 1196, 1671], "max_i": [792, 1196, 1671], "macroconfigur": [792, 1196, 1671], "sub": [792, 1196, 1217, 1604, 1671, 1706, 1718, 1779], "hole": [792, 793, 857, 858, 873, 888, 1196, 1671, 1723, 1725, 1774, 1798], "ii": [792, 793, 857, 888, 1196, 1215, 1400, 1671, 1678, 1681, 1723, 1725, 1731, 1740, 1747, 1755, 1774, 1779, 1807, 1811], "AND": [792, 1196, 1671, 1739, 1790], "OR": [792, 1196, 1214, 1376, 1671, 1706, 1716, 1717, 1727, 1732], "quasiparticl": [792, 1196, 1671, 1725], "num": [793, 1196, 1671], "cc_ex_lvl": [793, 1196, 1671], "hd": [802, 1196, 1671], "civect": [802, 1196, 1671], "350": [802, 1196, 1671, 1675, 1702, 1725], "354": [802, 1196, 1671], "go": [802, 1040, 1196, 1204, 1216, 1217, 1424, 1596, 1671, 1705, 1706, 1708, 1711, 1716, 1723, 1754, 1757, 1770, 1773, 1779, 1793, 1797, 1806, 1813], "estim": [806, 928, 947, 956, 1196, 1199, 1211, 1212, 1252, 1276, 1311, 1671, 1710, 1731, 1767, 1806, 1807], "languag": [808, 1196, 1671, 1706, 1732, 1754, 1790, 1793, 1797, 1801, 1813], "rsp": [809, 1196, 1671, 1723], "libciomr": [809, 1196, 1671, 1723, 1779], "huge": [809, 1196, 1671, 1723], "olsen": [809, 831, 887, 1196, 1671, 1681, 1702, 1708, 1717, 1723, 1811], "1990": [809, 1196, 1671, 1702, 1723, 1725, 1758], "mitrushenkov": [809, 831, 1196, 1671, 1723], "2x2": [809, 853, 1196, 1671, 1723, 1758], "liu": [809, 1196, 1671, 1723], "2nm": [809, 1196, 1671, 1723], "cist": [817, 1196, 1671], "kept": [821, 1196, 1212, 1340, 1671, 1721], "alphastr": [825, 1196, 1671], "betastr": [825, 1196, 1671], "closest": [827, 1196, 1671, 1729], "a_i": [827, 1196, 1671], "b_i": [827, 1196, 1671], "c_i": [827, 1196, 1671, 1723, 1802], "b_1": [827, 1196, 1671, 1681, 1802, 1811], "a_2": [827, 1196, 1671, 1727, 1802], "b_2": [827, 1196, 1671, 1802], "c_2": [827, 1196, 1671, 1802], "h0_block": [828, 831, 1196, 1671], "h0": [828, 831, 832, 1196, 1671], "submatrix": [828, 831, 1196, 1671, 1779], "dfile": [828, 1196, 1671], "conceiv": [831, 1196, 1671], "diag": [833, 840, 1196, 1671], "hd_exact": [833, 1196, 1671], "hd_kave": [833, 1196, 1671], "orb_en": [833, 859, 1196, 1671, 1723], "evangelisti": [833, 872, 1196, 1671], "leining": [833, 1196, 1671, 1681, 1723, 1750, 1758, 1811], "matt": [833, 1196, 1671], "z_kave": [833, 1196, 1671], "ineffici": [835, 1196, 1671, 1706, 1707, 1723, 1750], "ah": [841, 854, 855, 1196, 1671, 1758], "cleanup": [842, 847, 1196, 1671], "orbital1": [853, 1196, 1671, 1758], "orbital2": [853, 1196, 1671, 1758], "90": [853, 1051, 1196, 1204, 1671, 1673, 1680, 1698, 1710, 1718, 1736, 1739, 1758, 1771], "exce": [857, 858, 873, 1088, 1196, 1205, 1217, 1519, 1671, 1736, 1740, 1763], "kth": [859, 861, 1196, 1671, 1723], "zaptn": [859, 889, 1196, 1640, 1671, 1681, 1723, 1745, 1811], "orthonorm": [861, 1196, 1671, 1779, 1807], "wigner": [862, 1196, 1671, 1723], "bvec": [865, 1196, 1671], "dvec": [865, 1196, 1640, 1671, 1745], "h_0": [871, 1196, 1671], "h_1": [871, 1196, 1671], "h0block_inv": [872, 1196, 1671], "gen_davidson": [872, 1196, 1671], "decomposit": [872, 913, 914, 1065, 1069, 1195, 1196, 1199, 1205, 1217, 1470, 1584, 1587, 1639, 1671, 1681, 1694, 1706, 1722, 1740, 1745, 1750, 1767, 1772, 1779, 1806, 1807, 1811], "h0block": [872, 1196, 1671], "iter_inv": [872, 1196, 1671], "computation": [872, 1196, 1671, 1723, 1740, 1754, 1806], "lanczo": [872, 1196, 1671], "virut": [873, 1196, 1671], "gigant": [880, 1196, 1671], "flaki": [880, 1196, 1671], "prematur": [881, 1196, 1671], "redund": [882, 1099, 1100, 1132, 1133, 1196, 1207, 1212, 1298, 1336, 1671, 1706, 1727, 1745, 1767, 1771, 1779, 1786, 1807], "sure": [882, 1119, 1196, 1207, 1671, 1681, 1702, 1703, 1706, 1715, 1716, 1721, 1724, 1736, 1743, 1750, 1754, 1757, 1786, 1792, 1802, 1807, 1811], "sear": [883, 1196, 1671], "118": [883, 1196, 1659, 1671, 1675, 1720], "9084": [883, 1196, 1671], "9094": [883, 1196, 1671], "2003": [883, 1196, 1659, 1671, 1720], "detca": [889, 1196, 1671], "affin": [893, 1197, 1211, 1244, 1247, 1671, 1725, 1750, 1774], "pick": [895, 1118, 1197, 1207, 1671, 1718, 1740, 1757, 1806, 1807, 1813], "orb1": [895, 1197, 1671], "orb2": [895, 1197, 1671], "card": [899, 1198, 1671], "lia": [901, 1198, 1671], "mad": [904, 1198, 1671, 1725], "hat": [915, 1199, 1671, 1706, 1710, 1725, 1731, 1740, 1767, 1798, 1805, 1807], "koopman": [923, 1199, 1211, 1245, 1246, 1671, 1725, 1750], "theorem": [923, 1199, 1211, 1245, 1246, 1671, 1725, 1750, 1767], "approx_diag": [924, 1199, 1671, 1767], "approx_diag_ekt": [924, 1199, 1671, 1767], "approx_diag_hf": [924, 1199, 1671, 1767], "cdgesv": [927, 1199, 1671], "flin": [927, 1199, 1671], "achiev": [928, 947, 956, 1199, 1211, 1252, 1276, 1671, 1698, 1703, 1711, 1717, 1721, 1725, 1731, 1739, 1767, 1771, 1772, 1802, 1807], "whenev": [933, 1184, 1187, 1188, 1199, 1209, 1671, 1711, 1716, 1751, 1778, 1806, 1807], "oo": [941, 1199, 1671, 1681, 1698, 1701, 1702, 1750, 1759, 1811], "msd": [941, 1199, 1211, 1265, 1671, 1767], "quasi": [942, 1199, 1671, 1767], "qnr": [942, 1199, 1671, 1767], "lineq": [944, 1199, 1211, 1267, 1671], "choosen": [944, 1199, 1211, 1267, 1671], "pcg": [944, 1199, 1211, 1267, 1270, 1671], "mg": [945, 1119, 1199, 1207, 1211, 1268, 1671, 1674, 1699, 1730, 1767], "cepa1": [946, 1199, 1211, 1234, 1671, 1681, 1811], "fletcher_reev": [946, 1199, 1211, 1270, 1671], "polak_ribier": [946, 1199, 1211, 1270, 1671], "ppl": [949, 1199, 1671], "low_mem": [949, 1199, 1671], "high_mem": [949, 1199, 1671], "remp": [955, 1099, 1199, 1207, 1211, 1275, 1283, 1671, 1681, 1702, 1767, 1811], "moller": [955, 1199, 1211, 1275, 1671], "fraction": [955, 1103, 1199, 1207, 1211, 1275, 1543, 1545, 1594, 1671, 1681, 1718, 1759, 1807, 1811], "15e0": [955, 1199, 1211, 1275, 1671], "scsn": [957, 1199, 1211, 1277, 1279, 1671, 1745], "scsvdw": [957, 1199, 1211, 1277, 1279, 1671], "scsmi": [957, 1199, 1211, 1277, 1671], "sospi": [958, 1199, 1211, 1278, 1279, 1671], "ia": [959, 1199, 1215, 1400, 1671, 1675, 1724, 1731, 1807, 1810], "incor": [959, 1199, 1217, 1604, 1671, 1807], "pipek_mezei": [962, 1200, 1671], "ampltud": [965, 1200, 1671], "foster": [966, 967, 1200, 1671, 1731], "loos": [968, 1200, 1671, 1802], "lmo": [971, 973, 974, 975, 976, 978, 1200, 1671, 1731], "pao": [972, 973, 975, 1200, 1671, 1731], "3e": [975, 1200, 1671], "pno": [977, 1200, 1671, 1731], "dmrgscf": [979, 982, 1201, 1671, 1714], "ipea": [981, 1201, 1671, 1714], "pseudocanon": [982, 1201, 1671, 1714], "sebwout": [986, 1201, 1671, 1714], "doxygen": [986, 1201, 1671, 1714], "classchemps2_1_1irrep": [986, 1201, 1671, 1714], "ag": [986, 1201, 1671, 1674, 1699, 1714, 1803], "b1": [986, 1201, 1671, 1681, 1714, 1718, 1771, 1811], "b3": [986, 1201, 1671, 1714], "bg": [986, 1201, 1671, 1714], "bu": [986, 1201, 1671, 1714], "b1g": [986, 1201, 1671, 1714, 1798], "b2g": [986, 1201, 1671, 1714], "b3g": [986, 1201, 1671, 1714], "b1u": [986, 1201, 1671, 1714], "b2u": [986, 1201, 1671, 1714], "b3u": [986, 1201, 1671, 1714], "unitari": [987, 1003, 1201, 1671, 1702, 1714, 1750, 1767, 1807], "intermediari": [989, 1201, 1671, 1714], "loc": [993, 1201, 1671, 1714], "sweep": [1000, 1201, 1671, 1714], "nois": [1001, 1201, 1671, 1714], "tt": [1006, 1011, 1202, 1671], "tang": [1006, 1011, 1202, 1659, 1671, 1720], "toenni": [1006, 1011, 1202, 1671], "penetr": [1008, 1202, 1671], "efp_pol": [1010, 1202, 1671], "efp_pol_damp": [1011, 1202, 1671], "qmefp_elst": [1012, 1202, 1671], "qmefp_pol": [1013, 1202, 1671], "005": 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"psivar-CI-STATE-AVERAGED-TOTAL-ENERGY", "CI STATE-AVERAGED TOTAL ENERGY"], [1745, 9, 1, "psivar-CI-TOTAL-ENERGY", "CI TOTAL ENERGY"], [1745, 9, 1, "psivar-CISD-CORRELATION-ENERGY", "CISD CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-DIPOLE", "CISD DIPOLE"], [1745, 9, 1, "psivar-CISD-DOUBLES-ENERGY", "CISD DOUBLES ENERGY"], [1745, 9, 1, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "CISD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-QUADRUPOLE", "CISD QUADRUPOLE"], [1745, 9, 1, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY", "CISD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-SINGLES-ENERGY", "CISD SINGLES ENERGY"], [1745, 9, 1, "psivar-CISD-TOTAL-ENERGY", "CISD TOTAL ENERGY"], [1745, 9, 1, "psivar-CISDT-CORRELATION-ENERGY", "CISDT CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISDT-TOTAL-ENERGY", "CISDT TOTAL ENERGY"], [1745, 9, 1, "psivar-CISDTQ-CORRELATION-ENERGY", "CISDTQ CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISDTQ-TOTAL-ENERGY", "CISDTQ TOTAL 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CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY", "CUSTOM SCS-OREMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY", "CUSTOM SCS-REMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY", "CUSTOM SCS-REMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-DCT-LAMBDA-ENERGY", "DCT LAMBDA ENERGY"], [1745, 9, 1, "psivar-DCT-SCF-ENERGY", "DCT SCF ENERGY"], [1745, 9, 1, "psivar-DCT-THREE-PARTICLE-ENERGY", "DCT THREE-PARTICLE ENERGY"], [1745, 9, 1, "psivar-DCT-TOTAL-ENERGY", "DCT TOTAL ENERGY"], [1745, 9, 1, "psivar-DD-SOLVATION-ENERGY", "DD SOLVATION ENERGY"], [1745, 9, 1, "psivar-DETCI-AVG-DVEC-NORM", "DETCI AVG DVEC NORM"], [1745, 9, 1, "psivar-DFT-DIPOLE-GRADIENT", "DFT DIPOLE GRADIENT"], [1745, 9, 1, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", "DFT FUNCTIONAL TOTAL ENERGY"], [1745, 9, 1, "psivar-DFT-TOTAL-ENERGY", "DFT TOTAL ENERGY"], [1745, 9, 1, "psivar-DFT-TOTAL-GRADIENT", "DFT TOTAL GRADIENT"], [1745, 9, 1, "psivar-DFT-TOTAL-HESSIAN", "DFT TOTAL HESSIAN"], [1745, 9, 1, "psivar-DFT-VV10-ENERGY", "DFT VV10 ENERGY"], [1745, 9, 1, "psivar-DFT-XC-ENERGY", "DFT XC ENERGY"], [1745, 9, 1, "psivar-DISPERSION-CORRECTION-ENERGY", "DISPERSION CORRECTION ENERGY"], [1745, 9, 1, "psivar-DMA-DISTRIBUTED-MULTIPOLES", "DMA DISTRIBUTED MULTIPOLES"], [1745, 9, 1, "psivar-DMA-TOTAL-MULTIPOLES", "DMA TOTAL MULTIPOLES"], [1745, 9, 1, "psivar-DMRG-CASPT2-TOTAL-ENERGY", "DMRG-CASPT2 TOTAL ENERGY"], [1745, 9, 1, "psivar-DMRG-SCF-TOTAL-ENERGY", "DMRG-SCF TOTAL ENERGY"], [1745, 9, 1, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY", "DOUBLE-HYBRID CORRECTION ENERGY"], [1745, 9, 1, "psivar-EFP-DISP-ENERGY", "EFP DISP ENERGY"], [1745, 9, 1, "psivar-EFP-ELST-ENERGY", "EFP ELST ENERGY"], [1745, 9, 1, "psivar-EFP-EXCH-ENERGY", "EFP EXCH ENERGY"], [1745, 9, 1, "psivar-EFP-IND-ENERGY", "EFP IND ENERGY"], [1745, 9, 1, "psivar-EFP-TORQUE", "EFP TORQUE"], [1745, 9, 1, "psivar-EFP-TOTAL-ENERGY", "EFP TOTAL ENERGY"], [1745, 9, 1, "-", "ENTHALPY"], [1745, 9, 1, "psivar-ENTHALPY-CORRECTION", "ENTHALPY CORRECTION"], [1745, 9, 1, "psivar-ESP-AT-CENTER-n", "ESP AT CENTER n"], [1745, 9, 1, "psivar-FCI-CORRELATION-ENERGY", "FCI CORRELATION ENERGY"], [1745, 9, 1, "psivar-FCI-TOTAL-ENERGY", "FCI TOTAL ENERGY"], [1745, 9, 1, "psivar-FINDIF-NUMBER", "FINDIF NUMBER"], [1745, 9, 1, "psivar-GIBBS-FREE-ENERGY", "GIBBS FREE ENERGY"], [1745, 9, 1, "psivar-GIBBS-FREE-ENERGY-CORRECTION", "GIBBS FREE ENERGY CORRECTION"], [1745, 9, 1, "psivar-GRID-ELECTRONS-ALPHA", "GRID ELECTRONS ALPHA"], [1745, 9, 1, "psivar-GRID-ELECTRONS-BETA", "GRID ELECTRONS BETA"], [1745, 9, 1, "psivar-GRID-ELECTRONS-TOTAL", "GRID ELECTRONS TOTAL"], [1745, 9, 1, "psivar-HF-DIPOLE-GRADIENT", "HF DIPOLE GRADIENT"], [1745, 9, 1, "psivar-HF-KINETIC-ENERGY", "HF KINETIC ENERGY"], [1745, 9, 1, "psivar-HF-POTENTIAL-ENERGY", "HF POTENTIAL ENERGY"], [1745, 9, 1, "psivar-HF-TOTAL-ENERGY", "HF TOTAL ENERGY"], [1745, 9, 1, "psivar-HF-TOTAL-GRADIENT", "HF TOTAL GRADIENT"], [1745, 9, 1, "psivar-HF-TOTAL-HESSIAN", "HF TOTAL HESSIAN"], [1745, 9, 1, "psivar-HF-VIRIAL-RATIO", "HF VIRIAL RATIO"], [1736, 10, 1, "-", "HOST"], [1745, 9, 1, "psivar-LCC2-LMP2-TOTAL-ENERGY", "LCC2 (+LMP2) TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCD-CORRELATION-ENERGY", "LCCD CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-DOUBLES-ENERGY", "LCCD DOUBLES ENERGY"], [1745, 9, 1, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", "LCCD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-SINGLES-ENERGY", "LCCD SINGLES ENERGY"], [1745, 9, 1, "psivar-LCCD-TOTAL-ENERGY", "LCCD TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCSD-LMP2-TOTAL-ENERGY", "LCCSD (+LMP2) TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCSD-CORRELATION-ENERGY", "LCCSD CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-DOUBLES-ENERGY", "LCCSD DOUBLES ENERGY"], [1745, 9, 1, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", "LCCSD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-SINGLES-ENERGY", "LCCSD SINGLES ENERGY"], [1745, 9, 1, "psivar-LCCSD-TOTAL-ENERGY", "LCCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC3 EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LOWDIN-CHARGES", "LOWDIN CHARGES"], [1706, 10, 1, "-", "MATH_ROOT"], [1745, 9, 1, "psivar-MAYER-INDICES", "MAYER INDICES"], [1745, 9, 1, "psivar-MBIS-CHARGES", "MBIS CHARGES"], [1745, 9, 1, "psivar-MBIS-DIPOLES", "MBIS DIPOLES"], [1745, 9, 1, "psivar-MBIS-FREE-ATOM-n-VOLUME", "MBIS FREE ATOM n VOLUME"], [1745, 9, 1, "psivar-MBIS-OCTUPOLES", "MBIS OCTUPOLES"], [1745, 9, 1, "psivar-MBIS-QUADRUPOLES", "MBIS QUADRUPOLES"], [1745, 9, 1, "psivar-MBIS-RADIAL-MOMENTS-R-3", "MBIS RADIAL MOMENTS &lt;R^3&gt;"], [1745, 9, 1, "psivar-MBIS-VALENCE-WIDTHS", "MBIS VALENCE WIDTHS"], [1745, 9, 1, "psivar-MBIS-VOLUME-RATIOS", "MBIS VOLUME RATIOS"], [1745, 9, 1, "psivar-MCSCF-TOTAL-ENERGY", "MCSCF TOTAL ENERGY"], [1736, 10, 1, "-", "MKL_NUM_THREADS"], [1706, 10, 1, "-", "MKL_ROOT"], [1718, 10, 1, "-", "MONTAGE"], [1745, 9, 1, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", "MP2 ALPHA-ALPHA PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", "MP2 ALPHA-BETA PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-CORRELATION-ENERGY", "MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-DIPOLE-GRADIENT", "MP2 DIPOLE GRADIENT"], [1745, 9, 1, "psivar-MP2-DOUBLES-ENERGY", "MP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", "MP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-SINGLES-ENERGY", "MP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-MP2-SINGLET-PAIR-ENERGIES", "MP2 SINGLET PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-TOTAL-ENERGY", "MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP2-TOTAL-GRADIENT", "MP2 TOTAL GRADIENT"], [1745, 9, 1, "psivar-MP2-TOTAL-HESSIAN", "MP2 TOTAL HESSIAN"], [1745, 9, 1, "psivar-MP2-TRIPLET-PAIR-ENERGIES", "MP2 TRIPLET PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-CCSD-TOTAL-ENERGY", "MP2-CCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-MP3-CORRELATION-ENERGY", "MP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-DOUBLES-ENERGY", "MP3 DOUBLES ENERGY"], [1745, 9, 1, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", "MP3 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-SINGLES-ENERGY", "MP3 SINGLES ENERGY"], [1745, 9, 1, "psivar-MP3-TOTAL-ENERGY", "MP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-CORRELATION-ENERGY", "MP4 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-TOTAL-ENERGY", "MP4 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-SDQ-CORRELATION-ENERGY", "MP4(SDQ) CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-SDQ-TOTAL-ENERGY", "MP4(SDQ) TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-SDTQ-CORRELATION-ENERGY", "MP4(SDTQ) CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-SDTQ-TOTAL-ENERGY", "MP4(SDTQ) TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-T-CORRECTION-ENERGY", "MP4(T) CORRECTION ENERGY"], [1745, 9, 1, "psivar-MPn-CORRELATION-ENERGY", "MPn CORRELATION ENERGY"], [1745, 9, 1, "psivar-MPn-TOTAL-ENERGY", "MPn TOTAL ENERGY"], [1745, 9, 1, "psivar-MRCC-TOTAL-ENERGY", "MRCC TOTAL ENERGY"], [1745, 9, 1, "psivar-MRPT-TOTAL-ENERGY", "MRPT TOTAL ENERGY"], [1745, 9, 1, "psivar-MULLIKEN-CHARGES", "MULLIKEN CHARGES"], [1745, 9, 1, "psivar-NAUX-CC", "NAUX (CC)"], [1745, 9, 1, "psivar-NAUX-SCF", "NAUX (SCF)"], [1745, 9, 1, "psivar-NBODY-NUMBER", "NBODY NUMBER"], [1745, 9, 1, "psivar-NUCLEAR-REPULSION-ENERGY", "NUCLEAR REPULSION ENERGY"], [1745, 9, 1, "psivar-OCEPA-0-CORRELATION-ENERGY", "OCEPA(0) CORRELATION ENERGY"], [1745, 9, 1, "psivar-OCEPA-0-TOTAL-ENERGY", "OCEPA(0) TOTAL ENERGY"], [1745, 9, 1, "psivar-OLCCD-CORRELATION-ENERGY", "OLCCD CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-DOUBLES-ENERGY", "OLCCD DOUBLES ENERGY"], [1745, 9, 1, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "OLCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", "OLCCD REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", "OLCCD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-SINGLES-ENERGY", "OLCCD SINGLES ENERGY"], [1745, 9, 1, "psivar-OLCCD-TOTAL-ENERGY", "OLCCD TOTAL ENERGY"], [1745, 9, 1, "psivar-OMP2-CORRELATION-ENERGY", "OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-DOUBLES-ENERGY", "OMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", "OMP2 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", "OMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-TOTAL-ENERGY", "OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-OMP3-CORRELATION-ENERGY", "OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-DOUBLES-ENERGY", "OMP3 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", "OMP3 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", "OMP3 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-TOTAL-ENERGY", "OMP3 TOTAL ENERGY"], [1736, 10, 1, "-", "OMP_NESTED"], [1736, 10, 1, "-", "OMP_NUM_THREADS"], [1745, 9, 1, "psivar-ONE-ELECTRON-ENERGY", "ONE-ELECTRON ENERGY"], [1745, 9, 1, "psivar-OPTIMIZATION-ITERATIONS", "OPTIMIZATION ITERATIONS"], [1745, 9, 1, "psivar-OREMP2-CORRELATION-ENERGY", "OREMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-DOUBLES-ENERGY", "OREMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OREMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-REFERENCE-CORRECTION-ENERGY", "OREMP2 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OREMP2-SAME-SPIN-CORRELATION-ENERGY", "OREMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-SINGLES-ENERGY", "OREMP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-OREMP2-TOTAL-ENERGY", "OREMP2 TOTAL ENERGY"], [1736, 10, 1, "-", "PATH"], [1745, 9, 1, "psivar-PCM-POLARIZATION-ENERGY", "PCM POLARIZATION ENERGY"], [1745, 9, 1, "psivar-PE-ENERGY", "PE ENERGY"], [1736, 10, 1, "-", "PSIDATADIR"], [1736, 10, 1, "-", "PSIPATH"], [1736, 10, 1, "-", "PSI_SCRATCH"], [1736, 10, 1, "-", "PYTHONPATH"], [1745, 9, 1, "psivar-QCISD-CORRELATION-ENERGY", "QCISD CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-DOUBLES-ENERGY", "QCISD DOUBLES ENERGY"], [1745, 9, 1, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "QCISD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY", "QCISD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-SINGLES-ENERGY", "QCISD SINGLES ENERGY"], [1745, 9, 1, "psivar-QCISD-TOTAL-ENERGY", "QCISD TOTAL ENERGY"], [1745, 9, 1, "psivar-QCISD-T-CORRECTION-ENERGY", "QCISD(T) CORRECTION ENERGY"], [1745, 9, 1, "psivar-QCISD-T-CORRELATION-ENERGY", "QCISD(T) CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-T-TOTAL-ENERGY", "QCISD(T) TOTAL ENERGY"], [1745, 9, 1, "psivar-REMP2-CORRELATION-ENERGY", "REMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-DOUBLES-ENERGY", "REMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "REMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", "REMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-SINGLES-ENERGY", "REMP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-REMP2-TOTAL-ENERGY", "REMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT-ALPHA", "SAPT ALPHA"], [1745, 9, 1, "psivar-SAPT-CT-ENERGY", "SAPT CT ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP-ENERGY", "SAPT DISP ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP2-CCD-ENERGY", "SAPT DISP2(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP20-ENERGY", "SAPT DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP21-ENERGY", "SAPT DISP21 ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-S-CCD-ENERGY", "SAPT DISP22(S)(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-SDQ-ENERGY", "SAPT DISP22(SDQ) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-T-ENERGY", "SAPT DISP22(T) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-T-CCD-ENERGY", "SAPT DISP22(T)(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP30-ENERGY", "SAPT DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST-ENERGY", "SAPT ELST ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", "SAPT ELST EXTERN-EXTERN ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST10-R-ENERGY", "SAPT ELST10,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST12-R-ENERGY", "SAPT ELST12,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST13-R-ENERGY", "SAPT ELST13,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ENERGY", "SAPT ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-ENERGY", "SAPT EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP20-ENERGY", "SAPT EXCH-DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", "SAPT EXCH-DISP20(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP30-ENERGY", "SAPT EXCH-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", "SAPT EXCH-IND-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND20-R-ENERGY", "SAPT EXCH-IND20,R ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND20-U-ENERGY", "SAPT EXCH-IND20,U ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND22-ENERGY", "SAPT EXCH-IND22 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", "SAPT EXCH-IND30(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-R-ENERGY", "SAPT EXCH-IND30,R ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", "SAPT EXCH-IND30,R(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH10-ENERGY", "SAPT EXCH10 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH10-S-2-ENERGY", "SAPT EXCH10(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH11-S-2-ENERGY", "SAPT EXCH11(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH12-S-2-ENERGY", "SAPT EXCH12(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-HF-TOTAL-ENERGY", "SAPT HF TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-0", "SAPT HF(2) ENERGY A(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-HF", "SAPT HF(2) ENERGY A(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AB-HF", "SAPT HF(2) ENERGY AB(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-ABC-HF", "SAPT HF(2) ENERGY ABC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-0", "SAPT HF(2) ENERGY AC(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-HF", "SAPT HF(2) ENERGY AC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-0", "SAPT HF(2) ENERGY B(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-HF", "SAPT HF(2) ENERGY B(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-0", "SAPT HF(2) ENERGY BC(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-HF", "SAPT HF(2) ENERGY BC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-C", "SAPT HF(2) ENERGY C"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-HF", "SAPT HF(2) ENERGY HF"], [1745, 9, 1, "psivar-SAPT-IND-ENERGY", "SAPT IND ENERGY"], [1745, 9, 1, "psivar-SAPT-IND-DISP30-ENERGY", "SAPT IND-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-IND20-R-ENERGY", "SAPT IND20,R ENERGY"], [1745, 9, 1, "psivar-SAPT-IND20-U-ENERGY", "SAPT IND20,U ENERGY"], [1745, 9, 1, "psivar-SAPT-IND22-ENERGY", "SAPT IND22 ENERGY"], [1745, 9, 1, "psivar-SAPT-IND30-R-ENERGY", "SAPT IND30,R ENERGY"], [1745, 9, 1, "psivar-SAPT-MP2-CORRELATION-ENERGY", "SAPT MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", "SAPT SAME-SPIN DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", "SAPT SAME-SPIN EXCH-DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-TOTAL-ENERGY", "SAPT TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT0-DISP-ENERGY", "SAPT0 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT0-ELST-ENERGY", "SAPT0 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT0-EXCH-ENERGY", "SAPT0 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT0-IND-ENERGY", "SAPT0 IND ENERGY"], [1745, 9, 1, "psivar-SAPT0-TOTAL-ENERGY", "SAPT0 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-DISP-ENERGY", "SAPT2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-ELST-ENERGY", "SAPT2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-EXCH-ENERGY", "SAPT2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-IND-ENERGY", "SAPT2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-TOTAL-ENERGY", "SAPT2 TOTAL ENERGY"], [1745, 9, 1, "psivar-1", "SAPT2+ DISP ENERGY"], [1745, 9, 1, "psivar-2", "SAPT2+ ELST ENERGY"], [1745, 9, 1, "psivar-3", "SAPT2+ EXCH ENERGY"], [1745, 9, 1, "psivar-4", "SAPT2+ IND ENERGY"], [1745, 9, 1, "psivar-9", "SAPT2+ TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DISP-ENERGY", "SAPT2+(3) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-ELST-ENERGY", "SAPT2+(3) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-EXCH-ENERGY", "SAPT2+(3) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-IND-ENERGY", "SAPT2+(3) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-TOTAL-ENERGY", "SAPT2+(3) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DISP-ENERGY", "SAPT2+(3)(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-ELST-ENERGY", "SAPT2+(3)(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-EXCH-ENERGY", "SAPT2+(3)(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-IND-ENERGY", "SAPT2+(3)(CCD) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", "SAPT2+(3)(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", "SAPT2+(3)(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", "SAPT2+(3)(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", "SAPT2+(3)(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", "SAPT2+(3)(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(3)(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-DISP-ENERGY", "SAPT2+(3)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-ELST-ENERGY", "SAPT2+(3)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", "SAPT2+(3)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-IND-ENERGY", "SAPT2+(3)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", "SAPT2+(3)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DISP-ENERGY", "SAPT2+(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-ELST-ENERGY", "SAPT2+(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-EXCH-ENERGY", "SAPT2+(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-IND-ENERGY", "SAPT2+(CCD) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-TOTAL-ENERGY", "SAPT2+(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", "SAPT2+(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", "SAPT2+(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", "SAPT2+(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", "SAPT2+(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-5", "SAPT2+3 DISP ENERGY"], [1745, 9, 1, "psivar-6", "SAPT2+3 ELST ENERGY"], [1745, 9, 1, "psivar-7", "SAPT2+3 EXCH ENERGY"], [1745, 9, 1, "psivar-8", "SAPT2+3 IND ENERGY"], [1745, 9, 1, "psivar-10", "SAPT2+3 TOTAL ENERGY"], [1745, 9, 1, "psivar-11", "SAPT2+3(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-12", "SAPT2+3(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-13", "SAPT2+3(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-14", "SAPT2+3(CCD) IND ENERGY"], [1745, 9, 1, "psivar-15", "SAPT2+3(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-16", "SAPT2+3(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-17", "SAPT2+3(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-18", "SAPT2+3(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-19", "SAPT2+3(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-20", "SAPT2+3(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-DISP-ENERGY", "SAPT2+3DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-ELST-ENERGY", "SAPT2+3DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-EXCH-ENERGY", "SAPT2+3DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-IND-ENERGY", "SAPT2+3DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", "SAPT2+3DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-DISP-ENERGY", "SAPT2+DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-ELST-ENERGY", "SAPT2+DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-EXCH-ENERGY", "SAPT2+DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-IND-ENERGY", "SAPT2+DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-TOTAL-ENERGY", "SAPT2+DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCF-DIPOLE", "SCF DIPOLE"], [1745, 9, 1, "psivar-SCF-DIPOLE-GRADIENT", "SCF DIPOLE GRADIENT"], [1745, 9, 1, "psivar-SCF-ITERATIONS", "SCF ITERATIONS"], [1745, 9, 1, "psivar-SCF-QUADRUPOLE", "SCF QUADRUPOLE"], [1745, 9, 1, "psivar-SCF-STABILITY-EIGENVALUES", "SCF STABILITY EIGENVALUES"], [1745, 9, 1, "psivar-SCF-TOTAL-ENERGY", "SCF TOTAL ENERGY"], [1745, 9, 1, "psivar-SCF-TOTAL-GRADIENT", "SCF TOTAL GRADIENT"], [1745, 9, 1, "psivar-SCF-TOTAL-HESSIAN", "SCF TOTAL HESSIAN"], [1745, 9, 1, "psivar-SCS-N-MP2-CORRELATION-ENERGY", "SCS(N)-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-N-MP2-TOTAL-ENERGY", "SCS(N)-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", "SCS(N)-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-N-OMP2-TOTAL-ENERGY", "SCS(N)-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-CCSD-CORRELATION-ENERGY", "SCS-CCSD CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-CCSD-TOTAL-ENERGY", "SCS-CCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-CORRELATION-ENERGY", "SCS-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-TOTAL-ENERGY", "SCS-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", "SCS-MP2-VDW CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", "SCS-MP2-VDW TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP3-CORRELATION-ENERGY", "SCS-MP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP3-TOTAL-ENERGY", "SCS-MP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-OMP2-CORRELATION-ENERGY", "SCS-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-OMP2-TOTAL-ENERGY", "SCS-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-OMP3-CORRELATION-ENERGY", "SCS-OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-OMP3-TOTAL-ENERGY", "SCS-OMP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCSN-OMP2-CORRELATION-ENERGY", "SCSN-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCSN-OMP2-TOTAL-ENERGY", "SCSN-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-MP2-CORRELATION-ENERGY", "SOS-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-MP2-TOTAL-ENERGY", "SOS-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-OMP2-CORRELATION-ENERGY", "SOS-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-OMP2-TOTAL-ENERGY", "SOS-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-OMP3-CORRELATION-ENERGY", "SOS-OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-OMP3-TOTAL-ENERGY", "SOS-OMP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", "SOS-PI-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-PI-MP2-TOTAL-ENERGY", "SOS-PI-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SSAPT0-DISP-ENERGY", "SSAPT0 DISP ENERGY"], [1745, 9, 1, "psivar-SSAPT0-ELST-ENERGY", "SSAPT0 ELST ENERGY"], [1745, 9, 1, "psivar-SSAPT0-EXCH-ENERGY", "SSAPT0 EXCH ENERGY"], [1745, 9, 1, "psivar-SSAPT0-IND-ENERGY", "SSAPT0 IND ENERGY"], [1745, 9, 1, "psivar-SSAPT0-TOTAL-ENERGY", "SSAPT0 TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", "TD-fctl ROOT 0 -&gt; ROOT n EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n EXCITATION ENERGY - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR ALPHA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR BETA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 -&gt; ROOT n MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n MAGNETIC TRANSITION DIPOLE MOMENT - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR ALPHA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR BETA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-IN-h-TOTAL-ENERGY", "TD-fctl ROOT n (IN h) TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-h-TOTAL-ENERGY", "TD-fctl ROOT n (h) TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY", "TD-fctl ROOT n TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY-h-TRANSITION", "TD-fctl ROOT n TOTAL ENERGY - h TRANSITION"], [1745, 9, 1, "psivar-THERMAL-ENERGY", "THERMAL ENERGY"], [1745, 9, 1, "psivar-THERMAL-ENERGY-CORRECTION", "THERMAL ENERGY CORRECTION"], [1745, 9, 1, "psivar-TWO-ELECTRON-ENERGY", "TWO-ELECTRON ENERGY"], [1745, 9, 1, "psivar-UNCP-CORRECTED-2-BODY-INTERACTION-ENERGY", "UNCP-CORRECTED 2-BODY INTERACTION ENERGY"], [1718, 10, 1, "-", "VMDPATH"], [1745, 9, 1, "psivar-WIBERG-LOWDIN-INDICES", "WIBERG LOWDIN INDICES"], [1745, 9, 1, "psivar-ZAPTn-CORRELATION-ENERGY", "ZAPTn CORRELATION ENERGY"], [1745, 9, 1, "psivar-ZAPTn-TOTAL-ENERGY", "ZAPTn TOTAL ENERGY"], [1745, 9, 1, "psivar-ZERO-K-ENTHALPY", "ZERO K ENTHALPY"], [1745, 9, 1, "-", "ZPVE"], [1745, 9, 1, "psivar-T-CORRECTION-ENERGY", "[T] CORRECTION ENERGY"], [1745, 9, 1, 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[[957, "scs-type"], [1199, "scs-type"], [1211, "scs-type"], [1277, "scs-type"]], "SOS_TYPE": [[958, "sos-type"], [1199, "sos-type"], [1211, "sos-type"], [1278, "sos-type"]], "TRIPLES_IABC_TYPE": [[959, "triples-iabc-type"], [1199, "triples-iabc-type"]], "WFN_TYPE": [[960, "wfn-type"], [1199, "wfn-type"], [1211, "wfn-type"], [1283, "wfn-type"], [1767, "wfn-type"]], "DLPNO_LOCAL_ORBITALS": [[962, "dlpno-local-orbitals"], [1200, "dlpno-local-orbitals"]], "DLPNO_MAXITER": [[963, "dlpno-maxiter"], [1200, "dlpno-maxiter"]], "F_CUT": [[965, "f-cut"], [1200, "f-cut"]], "LOCAL_CONVERGENCE": [[966, "local-convergence"], [1047, "local-convergence"], [1200, "local-convergence"], [1204, "local-convergence"], [1217, "local-convergence"], [1557, "local-convergence"]], "LOCAL_MAXITER": [[967, "local-maxiter"], [1053, "local-maxiter"], [1200, "local-maxiter"], [1204, "local-maxiter"], [1217, "local-maxiter"], [1558, "local-maxiter"]], "PNO_CONVERGENCE": [[968, "pno-convergence"], [1200, 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"dmrg-diis"], [1714, "dmrg-diis"]], "DMRG_DIIS_WRITE": [[984, "dmrg-diis-write"], [1201, "dmrg-diis-write"], [1714, "dmrg-diis-write"]], "DMRG_EXCITATION": [[985, "dmrg-excitation"], [1201, "dmrg-excitation"], [1714, "dmrg-excitation"]], "DMRG_IRREP": [[986, "dmrg-irrep"], [1201, "dmrg-irrep"], [1714, "dmrg-irrep"]], "DMRG_LOCAL_INIT": [[987, "dmrg-local-init"], [1201, "dmrg-local-init"], [1714, "dmrg-local-init"]], "DMRG_MOLDEN_WRITE": [[988, "dmrg-molden-write"], [1201, "dmrg-molden-write"], [1714, "dmrg-molden-write"]], "DMRG_MPS_WRITE": [[989, "dmrg-mps-write"], [1201, "dmrg-mps-write"], [1714, "dmrg-mps-write"]], "DMRG_MULTIPLICITY": [[990, "dmrg-multiplicity"], [1201, "dmrg-multiplicity"], [1714, "dmrg-multiplicity"]], "DMRG_OPDM_AO_PRINT": [[991, "dmrg-opdm-ao-print"], [1201, "dmrg-opdm-ao-print"], [1714, "dmrg-opdm-ao-print"]], "DMRG_PRINT_CORR": [[992, "dmrg-print-corr"], [1201, "dmrg-print-corr"], [1714, "dmrg-print-corr"]], "DMRG_SCF_ACTIVE_SPACE": [[993, "dmrg-scf-active-space"], [1201, "dmrg-scf-active-space"], [1714, "dmrg-scf-active-space"]], "DMRG_SCF_DIIS_THR": [[994, "dmrg-scf-diis-thr"], [1201, "dmrg-scf-diis-thr"], [1714, "dmrg-scf-diis-thr"]], "DMRG_SCF_GRAD_THR": [[995, "dmrg-scf-grad-thr"], [1201, "dmrg-scf-grad-thr"], [1714, "dmrg-scf-grad-thr"]], "DMRG_SCF_MAX_ITER": [[996, "dmrg-scf-max-iter"], [1201, "dmrg-scf-max-iter"], [1714, "dmrg-scf-max-iter"]], "DMRG_SCF_STATE_AVG": [[997, "dmrg-scf-state-avg"], [1201, "dmrg-scf-state-avg"], [1714, "dmrg-scf-state-avg"]], "DMRG_SWEEP_DVDSON_RTOL": [[998, "dmrg-sweep-dvdson-rtol"], [1201, "dmrg-sweep-dvdson-rtol"], [1714, "dmrg-sweep-dvdson-rtol"]], "DMRG_SWEEP_ENERGY_CONV": [[999, "dmrg-sweep-energy-conv"], [1201, "dmrg-sweep-energy-conv"], [1714, "dmrg-sweep-energy-conv"]], "DMRG_SWEEP_MAX_SWEEPS": [[1000, "dmrg-sweep-max-sweeps"], [1201, "dmrg-sweep-max-sweeps"], [1714, "dmrg-sweep-max-sweeps"]], "DMRG_SWEEP_NOISE_PREFAC": [[1001, "dmrg-sweep-noise-prefac"], [1201, "dmrg-sweep-noise-prefac"], [1714, "dmrg-sweep-noise-prefac"]], "DMRG_SWEEP_STATES": [[1002, "dmrg-sweep-states"], [1201, "dmrg-sweep-states"], [1714, "dmrg-sweep-states"]], "DMRG_UNITARY_WRITE": [[1003, "dmrg-unitary-write"], [1201, "dmrg-unitary-write"], [1714, "dmrg-unitary-write"]], "DERTYPE": [[1004, "dertype"], [1112, "dertype"], [1202, "dertype"], [1207, "dertype"]], "EFP_DISP": [[1005, "efp-disp"], [1202, "efp-disp"]], "EFP_DISP_DAMPING": [[1006, "efp-disp-damping"], [1202, "efp-disp-damping"]], "EFP_ELST": [[1007, "efp-elst"], [1202, "efp-elst"]], "EFP_ELST_DAMPING": [[1008, "efp-elst-damping"], [1202, "efp-elst-damping"]], "EFP_EXCH": [[1009, "efp-exch"], [1202, "efp-exch"]], "EFP_IND": [[1010, "efp-ind"], [1202, "efp-ind"]], "EFP_IND_DAMPING": [[1011, "efp-ind-damping"], [1202, "efp-ind-damping"]], "EFP_QM_ELST": [[1012, "efp-qm-elst"], [1202, "efp-qm-elst"]], "EFP_QM_IND": [[1013, "efp-qm-ind"], [1202, "efp-qm-ind"]], "QMEFP": [[1015, "qmefp"], [1202, "qmefp"]], "DISP_SIZE": [[1016, "disp-size"], [1203, "disp-size"]], "FD_PROJECT": [[1017, "fd-project"], [1203, "fd-project"]], "GRADIENT_WRITE": [[1018, "gradient-write"], [1203, "gradient-write"]], "HESSIAN_WRITE": [[1019, "hessian-write"], [1203, "hessian-write"]], "NORMAL_MODES_WRITE": [[1020, "normal-modes-write"], [1203, "normal-modes-write"], [1741, "normal-modes-write"]], "POINTS": [[1021, "points"], [1203, "points"]], "CUBIC_BASIS_TOLERANCE": [[1022, "cubic-basis-tolerance"], [1106, "cubic-basis-tolerance"], [1204, "cubic-basis-tolerance"], [1207, "cubic-basis-tolerance"]], "CUBIC_BLOCK_MAX_POINTS": [[1023, "cubic-block-max-points"], [1107, "cubic-block-max-points"], [1204, "cubic-block-max-points"], [1207, "cubic-block-max-points"]], "CUBIC_GRID_OVERAGE": [[1024, "cubic-grid-overage"], [1108, "cubic-grid-overage"], [1204, "cubic-grid-overage"], [1207, "cubic-grid-overage"], [1718, "cubic-grid-overage"]], "CUBIC_GRID_SPACING": [[1025, "cubic-grid-spacing"], [1109, "cubic-grid-spacing"], [1204, "cubic-grid-spacing"], [1207, "cubic-grid-spacing"], [1718, "cubic-grid-spacing"]], "D_CONVERGENCE": [[1026, "d-convergence"], [1160, "d-convergence"], [1204, "d-convergence"], [1208, "d-convergence"], [1216, "d-convergence"], [1217, "d-convergence"], [1425, "d-convergence"], [1481, "d-convergence"], [1806, "d-convergence"]], "FISAPT_CHARGE_COMPLETENESS": [[1027, "fisapt-charge-completeness"], [1204, "fisapt-charge-completeness"]], "FISAPT_CUBE_DENSMAT": [[1028, "fisapt-cube-densmat"], [1204, "fisapt-cube-densmat"], [1739, "fisapt-cube-densmat"]], "FISAPT_CUBE_LINKIBOS": [[1029, "fisapt-cube-linkibos"], [1204, "fisapt-cube-linkibos"], [1739, "fisapt-cube-linkibos"]], "FISAPT_CUBE_LINKIHOS": [[1030, "fisapt-cube-linkihos"], [1204, "fisapt-cube-linkihos"], [1739, "fisapt-cube-linkihos"]], "FISAPT_DO_FSAPT": [[1031, "fisapt-do-fsapt"], [1204, "fisapt-do-fsapt"]], "FISAPT_DO_FSAPT_DISP": [[1032, "fisapt-do-fsapt-disp"], [1204, "fisapt-do-fsapt-disp"]], "FISAPT_DO_PLOT": [[1033, "fisapt-do-plot"], [1204, "fisapt-do-plot"]], "FISAPT_EXCH_PARPERP": [[1034, "fisapt-exch-parperp"], [1204, "fisapt-exch-parperp"], [1739, "fisapt-exch-parperp"]], "FISAPT_FSAPT_EXCH_SCALE": [[1035, "fisapt-fsapt-exch-scale"], [1204, "fisapt-fsapt-exch-scale"]], "FISAPT_FSAPT_FILEPATH": [[1036, "fisapt-fsapt-filepath"], [1204, "fisapt-fsapt-filepath"]], "FISAPT_FSAPT_IND_RESPONSE": [[1037, "fisapt-fsapt-ind-response"], [1204, "fisapt-fsapt-ind-response"]], "FISAPT_FSAPT_IND_SCALE": [[1038, "fisapt-fsapt-ind-scale"], [1204, "fisapt-fsapt-ind-scale"]], "FISAPT_FSSAPT_FILEPATH": [[1039, "fisapt-fssapt-filepath"], [1204, "fisapt-fssapt-filepath"]], "FISAPT_LINK_ASSIGNMENT": [[1040, "fisapt-link-assignment"], [1204, "fisapt-link-assignment"]], "FISAPT_LINK_ORTHO": [[1041, "fisapt-link-ortho"], [1204, "fisapt-link-ortho"], [1739, "fisapt-link-ortho"]], "FISAPT_LINK_SELECTION": [[1042, "fisapt-link-selection"], [1204, "fisapt-link-selection"]], "FISAPT_MANUAL_LINKS": [[1043, "fisapt-manual-links"], [1204, "fisapt-manual-links"]], "FISAPT_MEM_SAFETY_FACTOR": [[1044, "fisapt-mem-safety-factor"], [1204, "fisapt-mem-safety-factor"]], "FISAPT_PLOT_FILEPATH": [[1045, "fisapt-plot-filepath"], [1204, "fisapt-plot-filepath"]], "LOCAL_IBO_CONDITION": [[1048, "local-ibo-condition"], [1204, "local-ibo-condition"]], "LOCAL_IBO_POWER": [[1049, "local-ibo-power"], [1204, "local-ibo-power"]], "LOCAL_IBO_STARS": [[1050, "local-ibo-stars"], [1204, "local-ibo-stars"]], "LOCAL_IBO_STARS_COMPLETENESS": [[1051, "local-ibo-stars-completeness"], [1204, "local-ibo-stars-completeness"]], "LOCAL_IBO_USE_STARS": [[1052, "local-ibo-use-stars"], [1204, "local-ibo-use-stars"]], "LOCAL_USE_GHOSTS": [[1054, "local-use-ghosts"], [1204, "local-use-ghosts"]], "MINAO_BASIS": [[1056, "minao-basis"], [1204, "minao-basis"]], "SSAPT0_SCALE": [[1057, "ssapt0-scale"], [1204, "ssapt0-scale"]], "ACTIVE_NAT_ORBS": [[1058, "active-nat-orbs"], [1205, "active-nat-orbs"]], "BRUECKNER_MAXITER": [[1059, "brueckner-maxiter"], [1205, "brueckner-maxiter"]], "CC_SCALE_OS": [[1060, "cc-scale-os"], [1205, "cc-scale-os"], [1740, "cc-scale-os"]], "CC_SCALE_SS": [[1061, "cc-scale-ss"], [1205, "cc-scale-ss"], [1740, "cc-scale-ss"]], "CC_TIMINGS": [[1062, "cc-timings"], [1205, "cc-timings"], [1740, "cc-timings"]], "CEPA_LEVEL": [[1063, "cepa-level"], [1205, "cepa-level"], [1740, "cepa-level"]], "CEPA_NO_SINGLES": [[1064, "cepa-no-singles"], [1205, "cepa-no-singles"], [1740, "cepa-no-singles"]], "COMPUTE_MP4_TRIPLES": [[1066, "compute-mp4-triples"], [1205, "compute-mp4-triples"], [1740, "compute-mp4-triples"]], "COMPUTE_TRIPLES": [[1067, "compute-triples"], [1205, "compute-triples"], [1740, "compute-triples"]], "DF_BASIS_CC": [[1068, "df-basis-cc"], [1113, "df-basis-cc"], [1205, "df-basis-cc"], [1207, "df-basis-cc"], [1740, "df-basis-cc"]], "DFCC": [[1069, "dfcc"], [1205, "dfcc"], [1740, "dfcc"]], "MP2_SCALE_OS": [[1074, "mp2-scale-os"], [1205, "mp2-scale-os"], [1740, "mp2-scale-os"]], "MP2_SCALE_SS": [[1075, "mp2-scale-ss"], [1205, "mp2-scale-ss"], [1740, "mp2-scale-ss"]], "OCC_PERCENTAGE": [[1077, "occ-percentage"], [1205, "occ-percentage"]], "OCC_TOLERANCE": [[1078, "occ-tolerance"], [1205, "occ-tolerance"], [1216, "occ-tolerance"], [1446, "occ-tolerance"], [1740, "occ-tolerance"], [1806, "occ-tolerance"]], "RUN_CCSD": [[1080, "run-ccsd"], [1205, "run-ccsd"], [1740, "run-ccsd"]], "RUN_CEPA": [[1081, "run-cepa"], [1205, "run-cepa"], [1740, "run-cepa"]], "RUN_MP2": [[1082, "run-mp2"], [1205, "run-mp2"], [1740, "run-mp2"]], "RUN_MP3": [[1083, "run-mp3"], [1205, "run-mp3"], [1740, "run-mp3"]], "RUN_MP4": [[1084, "run-mp4"], [1205, "run-mp4"], [1740, "run-mp4"]], "SCS_CEPA": [[1086, "scs-cepa"], [1205, "scs-cepa"]], "TRIPLES_LOW_MEMORY": [[1088, "triples-low-memory"], [1205, "triples-low-memory"], [1740, "triples-low-memory"]], "USE_DF_INTS": [[1089, "use-df-ints"], [1205, "use-df-ints"]], "GDMA_LIMIT": [[1090, "gdma-limit"], [1206, "gdma-limit"], [1744, "gdma-limit"]], "GDMA_MULTIPOLE_UNITS": [[1091, "gdma-multipole-units"], [1206, "gdma-multipole-units"], [1744, "gdma-multipole-units"]], "GDMA_ORIGIN": [[1092, "gdma-origin"], [1206, "gdma-origin"], [1744, "gdma-origin"]], "GDMA_RADIUS": [[1093, "gdma-radius"], [1206, "gdma-radius"], [1744, "gdma-radius"]], "GDMA_SWITCH": [[1094, "gdma-switch"], [1206, "gdma-switch"], [1744, "gdma-switch"]], "ACTIVE": [[1095, "active"], [1207, "active"]], "BASIS_RELATIVISTIC": [[1096, "basis-relativistic"], [1207, "basis-relativistic"], [1805, "basis-relativistic"]], "BENCH": [[1097, "bench"], [1207, "bench"]], "BRIANQC_ENABLE": [[1098, "brianqc-enable"], [1207, "brianqc-enable"], [1703, "brianqc-enable"]], "CC_TYPE": [[1099, "cc-type"], [1207, "cc-type"]], "CI_TYPE": [[1100, "ci-type"], [1207, "ci-type"]], "CUBEPROP_BASIS_FUNCTIONS": [[1101, "cubeprop-basis-functions"], [1207, "cubeprop-basis-functions"], [1718, "cubeprop-basis-functions"]], "CUBEPROP_FILEPATH": [[1102, "cubeprop-filepath"], [1207, "cubeprop-filepath"], [1718, "cubeprop-filepath"]], "CUBEPROP_ISOCONTOUR_THRESHOLD": [[1103, "cubeprop-isocontour-threshold"], [1207, "cubeprop-isocontour-threshold"]], "CUBEPROP_ORBITALS": [[1104, "cubeprop-orbitals"], [1207, "cubeprop-orbitals"], [1718, "cubeprop-orbitals"]], "CUBEPROP_TASKS": [[1105, "cubeprop-tasks"], [1207, "cubeprop-tasks"], [1718, "id3"]], "DDX": [[1110, "ddx"], [1195, "ddx"], [1207, "ddx"], [1639, "ddx"], [1722, "ddx"]], "DIE_IF_NOT_CONVERGED": [[1114, "die-if-not-converged"], [1207, "die-if-not-converged"]], "DKH_ORDER": [[1115, "dkh-order"], [1207, "dkh-order"], [1730, "dkh-order"]], "DOCC": [[1116, "docc"], [1163, "docc"], [1207, "docc"], [1208, "docc"]], "EXTERNAL_POTENTIAL_SYMMETRY": [[1117, "external-potential-symmetry"], [1207, "external-potential-symmetry"]], "FREEZE_CORE": [[1118, "freeze-core"], [1207, "freeze-core"], [1216, "freeze-core"], [1438, "freeze-core"], [1740, "freeze-core"], [1806, "freeze-core"], [1806, "id24"]], "FREEZE_CORE_POLICY": [[1119, "freeze-core-policy"], [1207, "freeze-core-policy"]], "FROZEN_DOCC": [[1120, "frozen-docc"], [1207, "frozen-docc"], [1723, "frozen-docc"]], "FROZEN_UOCC": [[1121, "frozen-uocc"], [1207, "frozen-uocc"], [1723, "frozen-uocc"]], "INTEGRAL_PACKAGE": [[1122, "integral-package"], [1207, "integral-package"]], "LITERAL_CFOUR": [[1123, "literal-cfour"], [1207, "literal-cfour"]], "MAT_NUM_COLUMN_PRINT": [[1124, "mat-num-column-print"], [1207, "mat-num-column-print"]], "MAX_RADIAL_MOMENT": [[1125, "max-radial-moment"], [1207, "max-radial-moment"]], "MBIS_D_CONVERGENCE": [[1126, "mbis-d-convergence"], [1207, "mbis-d-convergence"]], "MBIS_MAXITER": [[1127, "mbis-maxiter"], [1207, "mbis-maxiter"]], "MBIS_PRUNING_SCHEME": [[1128, "mbis-pruning-scheme"], [1207, "mbis-pruning-scheme"]], "MBIS_RADIAL_POINTS": [[1129, "mbis-radial-points"], [1207, "mbis-radial-points"]], "MBIS_SPHERICAL_POINTS": [[1130, "mbis-spherical-points"], [1207, "mbis-spherical-points"]], "MOLDEN_WITH_VIRTUAL": [[1131, "molden-with-virtual"], [1207, "molden-with-virtual"], [1760, "molden-with-virtual"]], "MP2_TYPE": [[1132, "mp2-type"], [1207, "mp2-type"]], "MP_TYPE": [[1133, "mp-type"], [1207, "mp-type"]], "NUM_FROZEN_DOCC": [[1134, "num-frozen-docc"], [1207, "num-frozen-docc"]], "NUM_FROZEN_UOCC": [[1135, "num-frozen-uocc"], [1207, "num-frozen-uocc"]], "PARENT_SYMMETRY": [[1136, "parent-symmetry"], [1207, "parent-symmetry"]], "PCM": [[1137, "pcm"], [1207, "pcm"], [1213, "pcm"], [1653, "pcm"], [1772, "pcm"]], "PE": [[1138, "pe"], [1207, "pe"], [1214, "pe"], [1654, "pe"], [1717, "pe"]], "PRINT_NOONS": [[1140, "print-noons"], [1207, "print-noons"]], "PROPERTIES": [[1141, "properties"], [1207, "properties"]], "PROPERTIES_ORIGIN": [[1142, "properties-origin"], [1207, "properties-origin"]], "PUREAM": [[1143, "puream"], [1207, "puream"]], "QC_MODULE": [[1144, "qc-module"], [1207, "qc-module"]], "RAS1": [[1145, "ras1"], [1207, "ras1"]], "RAS2": [[1146, "ras2"], [1207, "ras2"]], "RAS3": [[1147, "ras3"], [1207, "ras3"]], "RAS4": [[1148, "ras4"], [1207, "ras4"]], "RELATIVISTIC": [[1149, "relativistic"], [1207, "relativistic"], [1730, "relativistic"], [1805, "relativistic"]], "RESTRICTED_DOCC": [[1150, "restricted-docc"], [1207, "restricted-docc"], [1723, "restricted-docc"]], "RESTRICTED_UOCC": [[1151, "restricted-uocc"], [1207, "restricted-uocc"], [1723, "restricted-uocc"]], "SCREENING": [[1153, "screening"], [1207, "screening"]], "SOCC": [[1154, "socc"], [1178, "socc"], [1207, "socc"], [1208, "socc"]], "WRITER_FILE_LABEL": [[1156, "writer-file-label"], [1207, "writer-file-label"], [1741, "writer-file-label"], [1760, "writer-file-label"]], "CANONICALIZE_ACTIVE_FAVG": [[1157, "canonicalize-active-favg"], [1208, "canonicalize-active-favg"]], "CANONICALIZE_INACTIVE_FAVG": [[1158, "canonicalize-inactive-favg"], [1208, "canonicalize-inactive-favg"]], "CI_DIIS": [[1159, "ci-diis"], [1208, "ci-diis"]], "FAVG": [[1165, "favg"], [1208, "favg"]], "FAVG_START": [[1166, "favg-start"], [1208, "favg-start"]], "FORCE_TWOCON": [[1168, "force-twocon"], [1208, "force-twocon"]], "INTERNAL_ROTATIONS": [[1169, "internal-rotations"], [1208, "internal-rotations"]], "MO_READ": [[1172, "mo-read"], [1208, "mo-read"], [1211, "mo-read"], [1254, "mo-read"]], "ROTATE_MO_ANGLE": [[1174, "rotate-mo-angle"], [1208, "rotate-mo-angle"]], "ROTATE_MO_IRREP": [[1175, "rotate-mo-irrep"], [1208, "rotate-mo-irrep"]], "ROTATE_MO_P": [[1176, "rotate-mo-p"], [1208, "rotate-mo-p"]], "ROTATE_MO_Q": [[1177, "rotate-mo-q"], [1208, "rotate-mo-q"]], "TURN_ON_ACTV": [[1179, "turn-on-actv"], [1208, "turn-on-actv"]], "WFN_SYM": [[1180, "wfn-sym"], [1208, "wfn-sym"], [1215, "wfn-sym"], [1416, "wfn-sym"]], "OMEGA_ERF": [[1182, "omega-erf"], [1209, "omega-erf"]], "ADC": [[1183, "adc"], [1635, "adc"]], "General": [[1183, "general"], [1184, "general"], [1185, "general"], [1186, "general"], [1187, "general"], [1188, "general"], [1189, "general"], [1190, "general"], [1191, "general"], [1193, "general"], [1194, "general"], [1195, "general"], [1197, "general"], [1198, "general"], [1199, "general"], [1201, "general"], [1202, "general"], [1203, "general"], [1204, "general"], [1205, "general"], [1206, "general"], [1207, "general"], [1208, "general"], [1209, "general"], [1210, "general"], [1211, "general"], [1213, "general"], [1214, "general"], [1215, "general"], [1218, "general"]], "CCDENSITY": [[1184, "ccdensity"]], "Expert": [[1184, "expert"], [1185, "expert"], [1186, "expert"], [1187, "expert"], [1188, "expert"], [1189, "expert"], [1190, "expert"], [1191, "expert"], [1194, "expert"], [1195, "expert"], [1198, "expert"], [1202, "expert"], [1204, "expert"], [1205, "expert"], [1207, "expert"], [1208, "expert"], [1210, "expert"], [1211, "expert"], [1213, "expert"], [1215, "expert"]], "CCENERGY": [[1185, "ccenergy"], [1636, "ccenergy"]], "CCEOM": [[1186, "cceom"]], "CCHBAR": [[1187, "cchbar"]], "CCLAMBDA": [[1188, "cclambda"]], "CCRESPONSE": [[1189, "ccresponse"]], "CCTRANSORT": [[1190, "cctransort"]], "CCTRIPLES": [[1191, "cctriples"]], "CFOUR": [[1192, "cfour"], [1637, "cfour"], [1678, "cfour"]], "Psi4 Control of CFOUR": [[1192, "psi4-control-of-cfour"]], "CFOUR Internal": [[1192, "cfour-internal"]], "Expert Psi4 Control of CFOUR": [[1192, "expert-psi4-control-of-cfour"]], "CPHF": [[1193, "cphf"]], "DCT": [[1194, "dct"], [1638, "dct"]], "DETCI": [[1196, "detci"], [1640, "detci"]], "General Options": [[1196, "general-options"], [1200, "general-options"]], "Diagonalization Methods": [[1196, "diagonalization-methods"]], "Density Matrices": [[1196, "density-matrices"]], "Root Following": [[1196, "root-following"]], "Guess Vectors": [[1196, "guess-vectors"]], "File Handling": [[1196, "file-handling"]], "General-Order Perturbation Theory": [[1196, "general-order-perturbation-theory"]], "General-Order Coupled-Cluster": [[1196, "general-order-coupled-cluster"]], "MCSCF": [[1196, "mcscf"], [1208, "mcscf"], [1649, "mcscf"]], "Expert General Options": [[1196, "expert-general-options"]], "Expert Diagonalization Methods": [[1196, "expert-diagonalization-methods"]], "Expert Density Matrices": [[1196, "expert-density-matrices"]], "Expert Root Following": [[1196, "expert-root-following"]], "Expert Guess Vectors": [[1196, "expert-guess-vectors"]], "Expert File Handling": [[1196, "expert-file-handling"]], "Expert General-Order Perturbation Theory": [[1196, "expert-general-order-perturbation-theory"]], "Expert General-Order Coupled-Cluster": [[1196, "expert-general-order-coupled-cluster"]], "Expert Alternative Algorithms": [[1196, "expert-alternative-algorithms"]], "DFEP2": [[1197, "dfep2"]], "DFMP2": [[1198, "dfmp2"], [1641, "dfmp2"]], "DFOCC": [[1199, "dfocc"], [1642, "dfocc"]], "DLPNO": [[1200, "dlpno"], [1643, "dlpno"]], "Expert Expert Options": [[1200, "expert-expert-options"]], "DMRG": [[1201, "dmrg"], [1644, "dmrg"]], "EFP": [[1202, "efp"], [1645, "efp"]], "FINDIF": [[1203, "findif"]], "FNOCC": [[1205, "fnocc"], [1647, "fnocc"]], "GDMA": [[1206, "gdma"], [1648, "gdma"], [1687, "gdma"]], "GLOBALS": [[1207, "globals"]], "MINTS": [[1209, "mints"]], "MRCC": [[1210, "mrcc"], [1650, "mrcc"], [1691, "mrcc"]], "MRCC_LEVEL": [[1210, "mrcc-level"], [1221, "mrcc-level"]], "MRCC_NUM_DOUBLET_ROOTS": [[1210, "mrcc-num-doublet-roots"], [1223, "mrcc-num-doublet-roots"]], "MRCC_NUM_SINGLET_ROOTS": [[1210, "mrcc-num-singlet-roots"], [1224, "mrcc-num-singlet-roots"]], "MRCC_NUM_TRIPLET_ROOTS": [[1210, "mrcc-num-triplet-roots"], [1225, "mrcc-num-triplet-roots"]], "MRCC_METHOD": [[1210, "mrcc-method"], [1222, "mrcc-method"]], "MRCC_OMP_NUM_THREADS": [[1210, "mrcc-omp-num-threads"], [1226, "mrcc-omp-num-threads"]], "MRCC_RESTART": [[1210, "mrcc-restart"], [1227, "mrcc-restart"]], "OCC": [[1211, "occ"], [1651, "occ"]], "CCL_ENERGY": [[1211, "ccl-energy"], [1230, "ccl-energy"]], "CEPA_OS_SCALE": [[1211, "cepa-os-scale"], [1231, "cepa-os-scale"]], "CEPA_SOS_SCALE": [[1211, "cepa-sos-scale"], [1232, "cepa-sos-scale"]], "CEPA_SS_SCALE": [[1211, "cepa-ss-scale"], [1233, "cepa-ss-scale"]], "CEPA_TYPE": [[1211, "cepa-type"], [1234, "cepa-type"]], "EA_POLES": [[1211, "ea-poles"], [1244, "ea-poles"]], "EKT_EA": [[1211, "ekt-ea"], [1245, "ekt-ea"]], "EP_EA_POLES": [[1211, "ep-ea-poles"], [1247, "ep-ea-poles"]], "EP_IP_POLES": [[1211, "ep-ip-poles"], [1248, "ep-ip-poles"]], "EP_MAXITER": [[1211, "ep-maxiter"], [1249, "ep-maxiter"]], "IP_POLES": [[1211, "ip-poles"], [1250, "ip-poles"]], "MOGRAD_DAMPING": [[1211, "mograd-damping"], [1257, "mograd-damping"]], "MO_WRITE": [[1211, "mo-write"], [1256, "mo-write"]], "OS_SCALE": [[1211, "os-scale"], [1269, "os-scale"]], "RELAXED": [[1211, "relaxed"], [1274, "relaxed"]], "SS_SCALE": [[1211, "ss-scale"], [1280, "ss-scale"]], "SYMMETRIZE": [[1211, "symmetrize"], [1281, "symmetrize"]], "TPDM_ABCD_TYPE": [[1211, "tpdm-abcd-type"], [1282, "tpdm-abcd-type"], [1767, "tpdm-abcd-type"]], "SPIN_SCALE_TYPE": [[1211, "spin-scale-type"], [1279, "spin-scale-type"]], "OPTKING": [[1212, "optking"]], "Optimization Algorithm": [[1212, "optimization-algorithm"]], "CARTESIAN_SYM_TOLERANCE": [[1212, "cartesian-sym-tolerance"], [1287, "cartesian-sym-tolerance"]], "CONSECUTIVE_BACKSTEPS": [[1212, "consecutive-backsteps"], [1288, "consecutive-backsteps"]], "DYNAMIC_LEVEL": [[1212, "dynamic-level"], [1290, "dynamic-level"]], "ENSURE_BT_CONVERGENCE": [[1212, "ensure-bt-convergence"], [1291, "ensure-bt-convergence"]], "EXT_FORCE_BEND": [[1212, "ext-force-bend"], [1292, "ext-force-bend"]], "EXT_FORCE_CARTESIAN": [[1212, "ext-force-cartesian"], [1293, "ext-force-cartesian"]], "EXT_FORCE_DIHEDRAL": [[1212, "ext-force-dihedral"], [1294, "ext-force-dihedral"]], "EXT_FORCE_DISTANCE": [[1212, "ext-force-distance"], [1295, "ext-force-distance"]], "EXT_FORCE_OOFP": [[1212, "ext-force-oofp"], [1296, "ext-force-oofp"]], "FROZEN_BEND": [[1212, "frozen-bend"], [1302, "frozen-bend"]], "FROZEN_CARTESIAN": [[1212, "frozen-cartesian"], [1303, "frozen-cartesian"]], "FROZEN_DIHEDRAL": [[1212, "frozen-dihedral"], [1304, "frozen-dihedral"]], "FROZEN_DISTANCE": [[1212, "frozen-distance"], [1305, "frozen-distance"]], "FROZEN_OOFP": [[1212, "frozen-oofp"], [1306, "frozen-oofp"]], "GEOM_MAXITER": [[1212, "geom-maxiter"], [1309, "geom-maxiter"], [1771, "geom-maxiter"]], "H_UPDATE_DEN_TOL": [[1212, "h-update-den-tol"], [1312, "h-update-den-tol"]], "INTERFRAG_STEP_LIMIT": [[1212, "interfrag-step-limit"], [1324, "interfrag-step-limit"]], "INTRAFRAG_STEP_LIMIT": [[1212, "intrafrag-step-limit"], [1327, "intrafrag-step-limit"]], "INTRAFRAG_STEP_LIMIT_MAX": [[1212, "intrafrag-step-limit-max"], [1328, "intrafrag-step-limit-max"]], "INTRAFRAG_STEP_LIMIT_MIN": [[1212, "intrafrag-step-limit-min"], [1329, "intrafrag-step-limit-min"]], "IRC_DIRECTION": [[1212, "irc-direction"], [1330, "irc-direction"]], "IRC_POINTS": [[1212, "irc-points"], [1331, "irc-points"]], "IRC_STEP_SIZE": [[1212, "irc-step-size"], [1332, "irc-step-size"]], "OPT_COORDINATES": [[1212, "opt-coordinates"], [1336, "opt-coordinates"]], "OPT_TYPE": [[1212, "opt-type"], [1338, "opt-type"], [1771, "opt-type"]], "PRINT_OPT_PARAMS": [[1212, "print-opt-params"], [1339, "print-opt-params"]], "RANGED_BEND": [[1212, "ranged-bend"], [1341, "ranged-bend"]], "RANGED_DIHEDRAL": [[1212, "ranged-dihedral"], [1342, "ranged-dihedral"]], "RANGED_DISTANCE": [[1212, "ranged-distance"], [1343, "ranged-distance"]], "RANGED_OOFP": [[1212, "ranged-oofp"], [1344, "ranged-oofp"]], "RFO_FOLLOW_ROOT": [[1212, "rfo-follow-root"], [1345, "rfo-follow-root"]], "RFO_NORMALIZATION_MAX": [[1212, "rfo-normalization-max"], [1346, "rfo-normalization-max"]], "RFO_ROOT": [[1212, "rfo-root"], [1347, "rfo-root"]], "RSRFO_ALPHA_MAX": [[1212, "rsrfo-alpha-max"], [1350, "rsrfo-alpha-max"]], "STEP_TYPE": [[1212, "step-type"], [1352, "step-type"], [1771, "step-type"]], "Convergence Control": [[1212, "convergence-control"]], "FLEXIBLE_G_CONVERGENCE": [[1212, "flexible-g-convergence"], [1297, "flexible-g-convergence"]], "G_CONVERGENCE": [[1212, "g-convergence"], [1308, "g-convergence"], [1771, "g-convergence"]], "MAX_DISP_G_CONVERGENCE": [[1212, "max-disp-g-convergence"], [1333, "max-disp-g-convergence"]], "MAX_ENERGY_G_CONVERGENCE": [[1212, "max-energy-g-convergence"], [1334, "max-energy-g-convergence"]], "MAX_FORCE_G_CONVERGENCE": [[1212, "max-force-g-convergence"], [1335, "max-force-g-convergence"]], "RMS_DISP_G_CONVERGENCE": [[1212, "rms-disp-g-convergence"], [1348, "rms-disp-g-convergence"]], "RMS_FORCE_G_CONVERGENCE": [[1212, "rms-force-g-convergence"], [1349, "rms-force-g-convergence"]], "Hessian Update": [[1212, "hessian-update"]], "CART_HESS_READ": [[1212, "cart-hess-read"], [1286, "cart-hess-read"]], "FULL_HESS_EVERY": [[1212, "full-hess-every"], [1307, "full-hess-every"], [1771, "full-hess-every"]], "HESS_UPDATE": [[1212, "hess-update"], [1313, "hess-update"]], "HESS_UPDATE_LIMIT": [[1212, "hess-update-limit"], [1314, "hess-update-limit"]], "HESS_UPDATE_LIMIT_MAX": [[1212, "hess-update-limit-max"], [1315, "hess-update-limit-max"]], "HESS_UPDATE_LIMIT_SCALE": [[1212, "hess-update-limit-scale"], [1316, "hess-update-limit-scale"]], "HESS_UPDATE_USE_LAST": [[1212, "hess-update-use-last"], [1317, "hess-update-use-last"]], "INTRAFRAG_HESS": [[1212, "intrafrag-hess"], [1326, "intrafrag-hess"]], "Fragment/Internal Coordinate Control": [[1212, "fragment-internal-coordinate-control"]], "ADD_AUXILIARY_BONDS": [[1212, "add-auxiliary-bonds"], [1284, "add-auxiliary-bonds"]], "AUXILIARY_BOND_FACTOR": [[1212, "auxiliary-bond-factor"], [1285, "auxiliary-bond-factor"]], "COVALENT_CONNECT": [[1212, "covalent-connect"], [1289, "covalent-connect"]], "FRAG_MODE": [[1212, "frag-mode"], [1298, "frag-mode"]], "FRAG_REF_ATOMS": [[1212, "frag-ref-atoms"], [1299, "frag-ref-atoms"]], "FREEZE_INTERFRAG": [[1212, "freeze-interfrag"], [1300, "freeze-interfrag"]], "FREEZE_INTRAFRAG": [[1212, "freeze-intrafrag"], [1301, "freeze-intrafrag"]], "H_BOND_CONNECT": [[1212, "h-bond-connect"], [1310, "h-bond-connect"]], "H_GUESS_EVERY": [[1212, "h-guess-every"], [1311, "h-guess-every"]], "INTCOS_GENERATE_EXIT": [[1212, "intcos-generate-exit"], [1318, "intcos-generate-exit"]], "INTERFRAGMENT_CONNECT": [[1212, "interfragment-connect"], [1325, "interfragment-connect"]], "INTERFRAG_COLLINEAR_TOL": [[1212, "interfrag-collinear-tol"], [1319, "interfrag-collinear-tol"]], "INTERFRAG_COORDS": [[1212, "interfrag-coords"], [1320, "interfrag-coords"]], "INTERFRAG_DIST_INV": [[1212, "interfrag-dist-inv"], [1321, "interfrag-dist-inv"]], "INTERFRAG_HESS": [[1212, "interfrag-hess"], [1322, "interfrag-hess"]], "INTERFRAG_MODE": [[1212, "interfrag-mode"], [1323, "interfrag-mode"]], "Misc.": [[1212, "misc"]], "OPT_RESTART": [[1212, "opt-restart"], [1337, "opt-restart"]], "PRINT_TRAJECTORY_XYZ_FILE": [[1212, "print-trajectory-xyz-file"], [1340, "print-trajectory-xyz-file"]], "SAVE_OPTIMIZATION": [[1212, "save-optimization"], [1351, "save-optimization"]], "TEST_B": [[1212, "test-b"], [1353, "test-b"]], "TEST_DERIVATIVE_B": [[1212, "test-derivative-b"], [1354, "test-derivative-b"]], "WRITE_OPT_HISTORY": [[1212, "write-opt-history"], [1355, "write-opt-history"]], "WRITE_OPT_RESULT": [[1212, "write-opt-result"], [1356, "write-opt-result"]], "WRITE_TRAJECTORY": [[1212, "write-trajectory"], [1357, "write-trajectory"]], "PCM_CC_TYPE": [[1213, "pcm-cc-type"], [1358, "pcm-cc-type"], [1772, "pcm-cc-type"]], "PCMSOLVER_PARSED_FNAME": [[1213, "pcmsolver-parsed-fname"], [1360, "pcmsolver-parsed-fname"]], "PCM_SCF_TYPE": [[1213, "pcm-scf-type"], [1359, "pcm-scf-type"], [1772, "pcm-scf-type"]], "BORDER": [[1214, "border"], [1361, "border"], [1717, "border"]], "BORDER_N_REDIST": [[1214, "border-n-redist"], [1362, "border-n-redist"], [1717, "border-n-redist"]], "BORDER_REDIST_ORDER": [[1214, "border-redist-order"], [1363, "border-redist-order"], [1717, "border-redist-order"]], "BORDER_REDIST_POL": [[1214, "border-redist-pol"], [1364, "border-redist-pol"], [1717, "border-redist-pol"]], "BORDER_RMIN": [[1214, "border-rmin"], [1365, "border-rmin"], [1717, "border-rmin"]], "BORDER_RMIN_UNIT": [[1214, "border-rmin-unit"], [1366, "border-rmin-unit"], [1717, "border-rmin-unit"]], "BORDER_TYPE": [[1214, "border-type"], [1367, "border-type"], [1717, "border-type"]], "DAMPING_FACTOR_INDUCED": [[1214, "damping-factor-induced"], [1370, "damping-factor-induced"]], "DAMPING_FACTOR_MULTIPOLE": [[1214, "damping-factor-multipole"], [1371, "damping-factor-multipole"]], "DAMP_INDUCED": [[1214, "damp-induced"], [1368, "damp-induced"]], "DAMP_MULTIPOLE": [[1214, "damp-multipole"], [1369, "damp-multipole"]], "INDUCED_CONVERGENCE": [[1214, "induced-convergence"], [1372, "induced-convergence"], [1717, "induced-convergence"]], "ISOTROPIC_POL": [[1214, "isotropic-pol"], [1373, "isotropic-pol"], [1717, "isotropic-pol"]], "PE_ECP": [[1214, "pe-ecp"], [1375, "pe-ecp"]], "POTFILE": [[1214, "potfile"], [1376, "potfile"], [1717, "potfile"]], "SUMMATION_FIELDS": [[1214, "summation-fields"], [1377, "summation-fields"]], "TREE_EXPANSION_ORDER": [[1214, "tree-expansion-order"], [1378, "tree-expansion-order"]], "TREE_THETA": [[1214, "tree-theta"], [1379, "tree-theta"]], "PSIMRCC": [[1215, "psimrcc"], [1655, "psimrcc"]], "CORR_ANSATZ": [[1215, "corr-ansatz"], [1381, "corr-ansatz"]], "CORR_CCSD_T": [[1215, "corr-ccsd-t"], [1382, "corr-ccsd-t"]], "CORR_CHARGE": [[1215, "corr-charge"], [1383, "corr-charge"]], "CORR_MULTP": [[1215, "corr-multp"], [1384, "corr-multp"]], "CORR_WFN": [[1215, "corr-wfn"], [1385, "corr-wfn"]], "COUPLING": [[1215, "coupling"], [1386, "coupling"]], "COUPLING_TERMS": [[1215, "coupling-terms"], [1387, "coupling-terms"]], "DIAGONALIZE_HEFF": [[1215, "diagonalize-heff"], [1390, "diagonalize-heff"]], "DIAGONAL_CCSD_T": [[1215, "diagonal-ccsd-t"], [1389, "diagonal-ccsd-t"]], "DIIS_START": [[1215, "diis-start"], [1217, "diis-start"], [1392, "diis-start"], [1534, "diis-start"]], "FAVG_CCSD_T": [[1215, "favg-ccsd-t"], [1394, "favg-ccsd-t"]], "HEFF4": [[1215, "heff4"], [1396, "heff4"]], "HEFF_PRINT": [[1215, "heff-print"], [1397, "heff-print"]], "LOCK_SINGLET": [[1215, "lock-singlet"], [1398, "lock-singlet"]], "MP2_CCSD_METHOD": [[1215, "mp2-ccsd-method"], [1400, "mp2-ccsd-method"]], "MP2_GUESS": [[1215, "mp2-guess"], [1401, "mp2-guess"]], "NO_SINGLES": [[1215, "no-singles"], [1402, "no-singles"]], "OFFDIAGONAL_CCSD_T": [[1215, "offdiagonal-ccsd-t"], [1403, "offdiagonal-ccsd-t"]], "PERTURB_CBS": [[1215, "perturb-cbs"], [1404, "perturb-cbs"]], "PERTURB_CBS_COUPLING": [[1215, "perturb-cbs-coupling"], [1405, "perturb-cbs-coupling"]], "PT_ENERGY": [[1215, "pt-energy"], [1406, "pt-energy"]], "SMALL_CUTOFF": [[1215, "small-cutoff"], [1408, "small-cutoff"]], "TIKHONOW_MAX": [[1215, "tikhonow-max"], [1409, "tikhonow-max"]], "TRIPLES_ALGORITHM": [[1215, "triples-algorithm"], [1412, "triples-algorithm"]], "TRIPLES_DIIS": [[1215, "triples-diis"], [1413, "triples-diis"]], "USE_SPIN_SYM": [[1215, "use-spin-sym"], [1414, "use-spin-sym"]], "ZERO_INTERNAL_AMPS": [[1215, "zero-internal-amps"], [1417, "zero-internal-amps"]], "TIKHONOW_TRIPLES": [[1215, "tikhonow-triples"], [1411, "tikhonow-triples"]], "USE_SPIN_SYMMETRY": [[1215, "use-spin-symmetry"], [1415, "use-spin-symmetry"]], "SAPT": [[1216, "sapt"], [1217, "sapt"], [1596, "sapt"], [1656, "sapt"]], "SAPT(HF)": [[1216, "sapt-hf"]], "AIO_CPHF": [[1216, "aio-cphf"], [1418, "aio-cphf"], [1806, "aio-cphf"]], "AIO_DF_INTS": [[1216, "aio-df-ints"], [1419, "aio-df-ints"], [1806, "aio-df-ints"]], "CCD_E_CONVERGENCE": [[1216, "ccd-e-convergence"], [1421, "ccd-e-convergence"]], "CCD_MAXITER": [[1216, "ccd-maxiter"], [1422, "ccd-maxiter"]], "CCD_T_CONVERGENCE": [[1216, "ccd-t-convergence"], [1423, "ccd-t-convergence"]], "DENOMINATOR_ALGORITHM": [[1216, "denominator-algorithm"], [1426, "denominator-algorithm"], [1806, "denominator-algorithm"]], "DENOMINATOR_DELTA": [[1216, "denominator-delta"], [1427, "denominator-delta"], [1806, "denominator-delta"]], "DF_BASIS_ELST": [[1216, "df-basis-elst"], [1428, "df-basis-elst"], [1806, "df-basis-elst"]], "DF_BASIS_SAPT": [[1216, "df-basis-sapt"], [1429, "df-basis-sapt"], [1806, "df-basis-sapt"], [1806, "id23"]], "EXCH_SCALE_ALPHA": [[1216, "exch-scale-alpha"], [1437, "exch-scale-alpha"], [1806, "exch-scale-alpha"]], "MAX_CCD_DIISVECS": [[1216, "max-ccd-diisvecs"], [1440, "max-ccd-diisvecs"]], "MIN_CCD_DIISVECS": [[1216, "min-ccd-diisvecs"], [1442, "min-ccd-diisvecs"]], "NAT_ORBS_T2": [[1216, "nat-orbs-t2"], [1443, "nat-orbs-t2"], [1806, "nat-orbs-t2"]], "NAT_ORBS_T3": [[1216, "nat-orbs-t3"], [1444, "nat-orbs-t3"], [1806, "nat-orbs-t3"]], "NAT_ORBS_V4": [[1216, "nat-orbs-v4"], [1445, "nat-orbs-v4"], [1806, "nat-orbs-v4"]], "SAPT_LEVEL": [[1216, "sapt-level"], [1463, "sapt-level"], [1806, "sapt-level"]], "SAPT_MEM_CHECK": [[1216, "sapt-mem-check"], [1464, "sapt-mem-check"], [1806, "sapt-mem-check"]], "SAPT_MEM_SAFETY": [[1216, "sapt-mem-safety"], [1466, "sapt-mem-safety"], [1806, "sapt-mem-safety"]], "SAPT(DFT)": [[1216, "sapt-dft"], [1806, "sapt-dft"]], "SAPT_DFT_DO_DHF": [[1216, "sapt-dft-do-dhf"], [1451, "sapt-dft-do-dhf"], [1806, "sapt-dft-do-dhf"]], "SAPT_DFT_EXCH_DISP_SCALE_SCHEME": [[1216, "sapt-dft-exch-disp-scale-scheme"], [1454, "sapt-dft-exch-disp-scale-scheme"], [1806, "sapt-dft-exch-disp-scale-scheme"]], "SAPT_DFT_GRAC_SHIFT_A": [[1216, "sapt-dft-grac-shift-a"], [1457, "sapt-dft-grac-shift-a"], [1806, "sapt-dft-grac-shift-a"]], "SAPT_DFT_GRAC_SHIFT_B": [[1216, "sapt-dft-grac-shift-b"], [1458, "sapt-dft-grac-shift-b"], [1806, "sapt-dft-grac-shift-b"]], "Expert SAPT(HF)": [[1216, "expert-sapt-hf"]], "COUPLED_INDUCTION": [[1216, "coupled-induction"], [1424, "coupled-induction"], [1806, "coupled-induction"], [1806, "id13"]], "DO_CCD_DISP": [[1216, "do-ccd-disp"], [1430, "do-ccd-disp"], [1806, "do-ccd-disp"]], "DO_DISP_EXCH_SINF": [[1216, "do-disp-exch-sinf"], [1431, "do-disp-exch-sinf"], [1806, "do-disp-exch-sinf"]], "DO_IND30_EXCH_SINF": [[1216, "do-ind30-exch-sinf"], [1432, "do-ind30-exch-sinf"], [1806, "do-ind30-exch-sinf"]], "DO_IND_EXCH_SINF": [[1216, "do-ind-exch-sinf"], [1433, "do-ind-exch-sinf"], [1806, "do-ind-exch-sinf"]], "DO_MBPT_DISP": [[1216, "do-mbpt-disp"], [1434, "do-mbpt-disp"], [1806, "do-mbpt-disp"]], "DO_THIRD_ORDER": [[1216, "do-third-order"], [1435, "do-third-order"], [1806, "do-third-order"]], "SAPT0_E10": [[1216, "sapt0-e10"], [1448, "sapt0-e10"]], "SAPT0_E20DISP": [[1216, "sapt0-e20disp"], [1449, "sapt0-e20disp"]], "SAPT0_E20IND": [[1216, "sapt0-e20ind"], [1450, "sapt0-e20ind"]], "SAPT_MEM_FACTOR": [[1216, "sapt-mem-factor"], [1465, "sapt-mem-factor"]], "Expert SAPT(DFT)": [[1216, "expert-sapt-dft"]], "SAPT_DFT_DO_HYBRID": [[1216, "sapt-dft-do-hybrid"], [1452, "sapt-dft-do-hybrid"], [1806, "sapt-dft-do-hybrid"]], "SAPT_DFT_EXCH_DISP_FIXED_SCALE": [[1216, "sapt-dft-exch-disp-fixed-scale"], [1453, "sapt-dft-exch-disp-fixed-scale"], [1806, "sapt-dft-exch-disp-fixed-scale"]], "SAPT_DFT_FUNCTIONAL": [[1216, "sapt-dft-functional"], [1455, "sapt-dft-functional"], [1806, "sapt-dft-functional"]], "SAPT_DFT_GRAC_DETERMINATION": [[1216, "sapt-dft-grac-determination"], [1456, "sapt-dft-grac-determination"]], "SAPT_DFT_MP2_DISP_ALG": [[1216, "sapt-dft-mp2-disp-alg"], [1459, "sapt-dft-mp2-disp-alg"], [1806, "sapt-dft-mp2-disp-alg"]], "SAPT_FDDS_DISP_LEG_LAMBDA": [[1216, "sapt-fdds-disp-leg-lambda"], [1460, "sapt-fdds-disp-leg-lambda"]], "SAPT_FDDS_DISP_NUM_POINTS": [[1216, "sapt-fdds-disp-num-points"], [1461, "sapt-fdds-disp-num-points"]], "SAPT_FDDS_V2_RHO_CUTOFF": [[1216, "sapt-fdds-v2-rho-cutoff"], [1462, "sapt-fdds-v2-rho-cutoff"]], "SAPT_QUIET": [[1216, "sapt-quiet"], [1467, "sapt-quiet"], [1806, "sapt-quiet"]], "SCF": [[1217, "scf"], [1657, "scf"]], "General Wavefunction Info": [[1217, "general-wavefunction-info"]], "DF_SCF_GUESS": [[1217, "df-scf-guess"], [1494, "df-scf-guess"]], "GUESS": [[1217, "guess"], [1547, "guess"]], "GUESS_MIX": [[1217, "guess-mix"], [1548, "guess-mix"]], "GUESS_PERSIST": [[1217, "guess-persist"], [1549, "guess-persist"]], "MAX_MEM_BUF": [[1217, "max-mem-buf"], [1560, "max-mem-buf"]], "ORBITALS_WRITE": [[1217, "orbitals-write"], [1568, "orbitals-write"]], "PRINT_BASIS": [[1217, "print-basis"], [1577, "print-basis"]], "PRINT_MOS": [[1217, "print-mos"], [1578, "print-mos"]], "SAPGAU_BASIS": [[1217, "sapgau-basis"], [1595, "sapgau-basis"]], "SAVE_JK": [[1217, "save-jk"], [1597, "save-jk"]], "SCF_MEM_SAFETY_FACTOR": [[1217, "scf-mem-safety-factor"], [1602, "scf-mem-safety-factor"]], "SCF_PROPERTIES": [[1217, "scf-properties"], [1603, "scf-properties"]], "S_CHOLESKY_TOLERANCE": [[1217, "s-cholesky-tolerance"], [1584, "s-cholesky-tolerance"]], "S_ORTHOGONALIZATION": [[1217, "s-orthogonalization"], [1585, "s-orthogonalization"]], "S_TOLERANCE": [[1217, "s-tolerance"], [1586, "s-tolerance"]], "Convergence Control/Stabilization": [[1217, "convergence-control-stabilization"]], "BASIS_GUESS": [[1217, "basis-guess"], [1469, "basis-guess"]], "DAMPING_CONVERGENCE": [[1217, "damping-convergence"], [1482, "damping-convergence"]], "DF_BASIS_GUESS": [[1217, "df-basis-guess"], [1484, "df-basis-guess"]], "DIIS_RMS_ERROR": [[1217, "diis-rms-error"], [1533, "diis-rms-error"]], "FAIL_ON_MAXITER": [[1217, "fail-on-maxiter"], [1538, "fail-on-maxiter"]], "INCFOCK": [[1217, "incfock"], [1550, "incfock"]], "INCFOCK_CONVERGENCE": [[1217, "incfock-convergence"], [1551, "incfock-convergence"]], "INCFOCK_FULL_FOCK_EVERY": [[1217, "incfock-full-fock-every"], [1552, "incfock-full-fock-every"]], "LEVEL_SHIFT_CUTOFF": [[1217, "level-shift-cutoff"], [1555, "level-shift-cutoff"]], "LINK_INTS_TOLERANCE": [[1217, "link-ints-tolerance"], [1556, "link-ints-tolerance"]], "MOM_OCC": [[1217, "mom-occ"], [1563, "mom-occ"]], "MOM_START": [[1217, "mom-start"], [1564, "mom-start"]], "MOM_VIR": [[1217, "mom-vir"], [1565, "mom-vir"]], "SCF_INITIAL_ACCELERATOR": [[1217, "scf-initial-accelerator"], [1599, "scf-initial-accelerator"]], "SCF_INITIAL_FINISH_DIIS_TRANSITION": [[1217, "scf-initial-finish-diis-transition"], [1600, "scf-initial-finish-diis-transition"]], "SCF_INITIAL_START_DIIS_TRANSITION": [[1217, "scf-initial-start-diis-transition"], [1601, "scf-initial-start-diis-transition"]], "SOLVER_N_ROOT": [[1217, "solver-n-root"], [1608, "solver-n-root"]], "SOLVER_ROOTS_PER_IRREP": [[1217, "solver-roots-per-irrep"], [1609, "solver-roots-per-irrep"]], "SOSCF": [[1217, "soscf"], [1610, "soscf"]], "SOSCF_CONV": [[1217, "soscf-conv"], [1611, "soscf-conv"]], "SOSCF_MAX_ITER": [[1217, "soscf-max-iter"], [1612, "soscf-max-iter"]], "SOSCF_MIN_ITER": [[1217, "soscf-min-iter"], [1613, "soscf-min-iter"]], "SOSCF_PRINT": [[1217, "soscf-print"], [1614, "soscf-print"]], "SOSCF_START_CONVERGENCE": [[1217, "soscf-start-convergence"], [1615, "soscf-start-convergence"]], "STABILITY_ANALYSIS": [[1217, "stability-analysis"], [1616, "stability-analysis"]], "Fractional Occupation UHF/UKS": [[1217, "fractional-occupation-uhf-uks"]], "FRAC_DIIS": [[1217, "frac-diis"], [1541, "frac-diis"]], "FRAC_LOAD": [[1217, "frac-load"], [1542, "frac-load"]], "FRAC_OCC": [[1217, "frac-occ"], [1543, "frac-occ"]], "FRAC_RENORMALIZE": [[1217, "frac-renormalize"], [1544, "frac-renormalize"]], "FRAC_START": [[1217, "frac-start"], [1545, "frac-start"]], "FRAC_VAL": [[1217, "frac-val"], [1546, "frac-val"]], "Environmental Effects": [[1217, "environmental-effects"]], "EXTERN": [[1217, "extern"], [1537, "extern"]], "ONEPOT_GRID_READ": [[1217, "onepot-grid-read"], [1567, "onepot-grid-read"]], "PERTURB_DIPOLE": [[1217, "perturb-dipole"], [1570, "perturb-dipole"]], "PERTURB_H": [[1217, "perturb-h"], [1571, "perturb-h"]], "PERTURB_WITH": [[1217, "perturb-with"], [1573, "perturb-with"]], "PHI_POINTS": [[1217, "phi-points"], [1574, "phi-points"]], "RADIUS": [[1217, "radius"], [1582, "radius"]], "R_POINTS": [[1217, "r-points"], [1581, "r-points"]], "THETA_POINTS": [[1217, "theta-points"], [1626, "theta-points"]], "THICKNESS": [[1217, "thickness"], [1627, "thickness"]], "DFSCF Algorithm": [[1217, "dfscf-algorithm"]], "DF_BUMP_R0": [[1217, "df-bump-r0"], [1487, "df-bump-r0"]], "DF_BUMP_R1": [[1217, "df-bump-r1"], [1488, "df-bump-r1"]], "DF_DOMAINS": [[1217, "df-domains"], [1489, "df-domains"]], "DF_METRIC": [[1217, "df-metric"], [1493, "df-metric"]], "DF_THETA": [[1217, "df-theta"], [1495, "df-theta"]], "COSX Algorithm": [[1217, "cosx-algorithm"]], "COSX_INTS_TOLERANCE": [[1217, "cosx-ints-tolerance"], [1473, "cosx-ints-tolerance"]], "COSX_MAXITER_FINAL": [[1217, "cosx-maxiter-final"], [1474, "cosx-maxiter-final"]], "COSX_RADIAL_POINTS_FINAL": [[1217, "cosx-radial-points-final"], [1477, "cosx-radial-points-final"]], "COSX_RADIAL_POINTS_INITIAL": [[1217, "cosx-radial-points-initial"], [1478, "cosx-radial-points-initial"]], "COSX_SPHERICAL_POINTS_FINAL": [[1217, "cosx-spherical-points-final"], [1479, "cosx-spherical-points-final"]], "COSX_SPHERICAL_POINTS_INITIAL": [[1217, "cosx-spherical-points-initial"], [1480, "cosx-spherical-points-initial"]], "SAD Guess Algorithm": [[1217, "sad-guess-algorithm"]], "SAD_D_CONVERGENCE": [[1217, "sad-d-convergence"], [1588, "sad-d-convergence"]], "SAD_E_CONVERGENCE": [[1217, "sad-e-convergence"], [1589, "sad-e-convergence"]], "DFT": [[1217, "dft"]], "DFT_ALPHA": [[1217, "dft-alpha"], [1496, "dft-alpha"]], "DFT_ALPHA_C": [[1217, "dft-alpha-c"], [1497, "dft-alpha-c"]], "DFT_BASIS_TOLERANCE": [[1217, "dft-basis-tolerance"], [1498, "dft-basis-tolerance"]], "DFT_BS_RADIUS_ALPHA": [[1217, "dft-bs-radius-alpha"], [1503, "dft-bs-radius-alpha"]], "DFT_DISPERSION_PARAMETERS": [[1217, "dft-dispersion-parameters"], [1505, "dft-dispersion-parameters"]], "DFT_GRAC_ALPHA": [[1217, "dft-grac-alpha"], [1506, "dft-grac-alpha"]], "DFT_GRAC_BETA": [[1217, "dft-grac-beta"], [1507, "dft-grac-beta"]], "DFT_GRAC_SHIFT": [[1217, "dft-grac-shift"], [1509, "dft-grac-shift"]], "DFT_NUCLEAR_SCHEME": [[1217, "dft-nuclear-scheme"], [1512, "dft-nuclear-scheme"]], "DFT_OMEGA": [[1217, "dft-omega"], [1513, "dft-omega"]], "DFT_OMEGA_C": [[1217, "dft-omega-c"], [1514, "dft-omega-c"]], "DFT_PRUNING_SCHEME": [[1217, "dft-pruning-scheme"], [1516, "dft-pruning-scheme"]], "DFT_RADIAL_POINTS": [[1217, "dft-radial-points"], [1517, "dft-radial-points"]], "DFT_RADIAL_SCHEME": [[1217, "dft-radial-scheme"], [1518, "dft-radial-scheme"]], "DFT_SPHERICAL_POINTS": [[1217, "dft-spherical-points"], [1520, "dft-spherical-points"]], "DFT_SPHERICAL_SCHEME": [[1217, "dft-spherical-scheme"], [1521, "dft-spherical-scheme"]], "DFT_V2_RHO_CUTOFF": [[1217, "dft-v2-rho-cutoff"], [1522, "dft-v2-rho-cutoff"]], "DFT_VV10_B": [[1217, "dft-vv10-b"], [1523, "dft-vv10-b"]], "DFT_VV10_C": [[1217, "dft-vv10-c"], [1524, "dft-vv10-c"]], "DFT_VV10_POSTSCF": [[1217, "dft-vv10-postscf"], [1525, "dft-vv10-postscf"]], "DFT_VV10_RADIAL_POINTS": [[1217, "dft-vv10-radial-points"], [1526, "dft-vv10-radial-points"]], "DFT_VV10_SPHERICAL_POINTS": [[1217, "dft-vv10-spherical-points"], [1528, "dft-vv10-spherical-points"]], "NL_DISPERSION_PARAMETERS": [[1217, "nl-dispersion-parameters"], [1566, "nl-dispersion-parameters"]], "SAVE_UHF_NOS": [[1217, "save-uhf-nos"], [1598, "save-uhf-nos"]], "UHF_NOONS": [[1217, "uhf-noons"], [1629, "uhf-noons"]], "TDSCF": [[1217, "tdscf"]], "TDSCF_COEFF_CUTOFF": [[1217, "tdscf-coeff-cutoff"], [1617, "tdscf-coeff-cutoff"], [1810, "tdscf-coeff-cutoff"]], "TDSCF_GUESS": [[1217, "tdscf-guess"], [1618, "tdscf-guess"], [1810, "tdscf-guess"]], "TDSCF_MAXITER": [[1217, "tdscf-maxiter"], [1619, "tdscf-maxiter"], [1810, "tdscf-maxiter"]], "TDSCF_PRINT": [[1217, "tdscf-print"], [1620, "tdscf-print"], [1810, "tdscf-print"]], "TDSCF_R_CONVERGENCE": [[1217, "tdscf-r-convergence"], [1621, "tdscf-r-convergence"], [1810, "tdscf-r-convergence"]], "TDSCF_STATES": [[1217, "tdscf-states"], [1622, "tdscf-states"], [1810, "tdscf-states"]], "TDSCF_TDA": [[1217, "tdscf-tda"], [1623, "tdscf-tda"], [1810, "tdscf-tda"]], "TDSCF_TDM_PRINT": [[1217, "tdscf-tdm-print"], [1624, "tdscf-tdm-print"], [1810, "tdscf-tdm-print"]], "TDSCF_TRIPLETS": [[1217, "tdscf-triplets"], [1625, "tdscf-triplets"], [1810, "tdscf-triplets"]], "WCOMBINE": [[1217, "wcombine"], [1630, "wcombine"]], "Expert General Wavefunction Info": [[1217, "expert-general-wavefunction-info"]], "PK_ALL_NONSYM": [[1217, "pk-all-nonsym"], [1575, "pk-all-nonsym"]], "PK_MAX_BUCKETS": [[1217, "pk-max-buckets"], [1576, "pk-max-buckets"]], "SCF_SUBTYPE": [[1217, "scf-subtype"], [1604, "scf-subtype"]], "Expert Convergence Control/Stabilization": [[1217, "expert-convergence-control-stabilization"]], "FOLLOW_STEP_INCREMENT": [[1217, "follow-step-increment"], [1539, "follow-step-increment"]], "FOLLOW_STEP_SCALE": [[1217, "follow-step-scale"], [1540, "follow-step-scale"]], "MAX_ATTEMPTS": [[1217, "max-attempts"], [1559, "max-attempts"]], "Expert Parallel Runtime": [[1217, "expert-parallel-runtime"]], "DISTRIBUTED_MATRIX": [[1217, "distributed-matrix"], [1535, "distributed-matrix"]], "PARALLEL": [[1217, "parallel"], [1569, "parallel"]], "PROCESS_GRID": [[1217, "process-grid"], [1579, "process-grid"]], "TILE_SZ": [[1217, "tile-sz"], [1628, "tile-sz"]], "Expert Misc.": [[1217, "expert-misc"]], "Expert DFSCF Algorithm": [[1217, "expert-dfscf-algorithm"]], "DF_FITTING_CONDITION": [[1217, "df-fitting-condition"], [1490, "df-fitting-condition"]], "Expert COSX Algorithm": [[1217, "expert-cosx-algorithm"]], "COSX_BASIS_TOLERANCE": [[1217, "cosx-basis-tolerance"], [1471, "cosx-basis-tolerance"]], "COSX_DENSITY_TOLERANCE": [[1217, "cosx-density-tolerance"], [1472, "cosx-density-tolerance"]], "COSX_OVERLAP_FITTING": [[1217, "cosx-overlap-fitting"], [1475, "cosx-overlap-fitting"]], "COSX_PRUNING_SCHEME": [[1217, "cosx-pruning-scheme"], [1476, "cosx-pruning-scheme"]], "Expert SAD Guess Algorithm": [[1217, "expert-sad-guess-algorithm"]], "DF_BASIS_SAD": [[1217, "df-basis-sad"], [1485, "df-basis-sad"]], "SAD_CHOL_TOLERANCE": [[1217, "sad-chol-tolerance"], [1587, "sad-chol-tolerance"]], "SAD_FRAC_OCC": [[1217, "sad-frac-occ"], [1590, "sad-frac-occ"]], "SAD_MAXITER": [[1217, "sad-maxiter"], [1591, "sad-maxiter"]], "SAD_PRINT": [[1217, "sad-print"], [1592, "sad-print"]], "SAD_SCF_TYPE": [[1217, "sad-scf-type"], [1593, "sad-scf-type"]], "SAD_SPIN_AVERAGE": [[1217, "sad-spin-average"], [1594, "sad-spin-average"]], "Expert DFT": [[1217, "expert-dft"]], "DFT_BLOCK_MAX_POINTS": [[1217, "dft-block-max-points"], [1499, "dft-block-max-points"]], "DFT_BLOCK_MAX_RADIUS": [[1217, "dft-block-max-radius"], [1500, "dft-block-max-radius"]], "DFT_BLOCK_MIN_POINTS": [[1217, "dft-block-min-points"], [1501, "dft-block-min-points"]], "DFT_BLOCK_SCHEME": [[1217, "dft-block-scheme"], [1502, "dft-block-scheme"]], "DFT_DENSITY_TOLERANCE": [[1217, "dft-density-tolerance"], [1504, "dft-density-tolerance"]], "DFT_GRAC_C_FUNC": [[1217, "dft-grac-c-func"], [1508, "dft-grac-c-func"]], "DFT_GRAC_X_FUNC": [[1217, "dft-grac-x-func"], [1510, "dft-grac-x-func"]], "DFT_GRID_NAME": [[1217, "dft-grid-name"], [1511, "dft-grid-name"]], "DFT_PRUNING_ALPHA": [[1217, "dft-pruning-alpha"], [1515, "dft-pruning-alpha"]], "DFT_REMOVE_DISTANT_POINTS": [[1217, "dft-remove-distant-points"], [1519, "dft-remove-distant-points"]], "DFT_VV10_RHO_CUTOFF": [[1217, "dft-vv10-rho-cutoff"], [1527, "dft-vv10-rho-cutoff"]], "DFT_WEIGHTS_TOLERANCE": [[1217, "dft-weights-tolerance"], [1529, "dft-weights-tolerance"]], "THERMO": [[1218, "thermo"], [1658, "thermo"]], "P": [[1218, "p"], [1632, "p"], [1812, "p"]], "ROTATIONAL_SYMMETRY_NUMBER": [[1218, "rotational-symmetry-number"], [1633, "rotational-symmetry-number"], [1812, "rotational-symmetry-number"]], "T": [[1218, "t"], [1634, "t"], [1812, "t"]], "NCB31": [[1659, "ncb31"], [1720, "ncb31"]], "O24by5": [[1659, "o24by5"], [1720, "o24by5"]], "NBC10": [[1659, "nbc10"], [1720, "nbc10"]], "NHTBH": [[1659, "nhtbh"], [1720, "nhtbh"]], "ACENES": [[1659, "acenes"], [1720, "acenes"]], "S66by8": [[1659, "s66by8"], [1720, "s66by8"]], "BENCH12": [[1659, "bench12"], [1720, "bench12"]], "S22by5": [[1659, "s22by5"], [1720, "s22by5"]], "A24alt": [[1659, "a24alt"], [1720, "a24alt"]], "A24": [[1659, "a24"], [1720, "a24"]], "HTBH": [[1659, "htbh"], [1720, "htbh"]], "BASIC": [[1659, "basic"], [1720, "basic"]], "RGC10": [[1659, "rgc10"], [1720, "rgc10"]], "JSCH": [[1659, "jsch"], [1720, "jsch"]], "RSE42": [[1659, "rse42"], [1720, "rse42"]], "BAKERJCC96": [[1659, "bakerjcc96"], [1720, "bakerjcc96"]], "HSG": [[1659, "hsg"], [1720, "hsg"]], "O24by5mb": [[1659, "o24by5mb"], [1720, "o24by5mb"]], "HTR40": [[1659, "htr40"], [1720, "htr40"]], "BBI": [[1659, "bbi"], [1720, "bbi"]], "BAKERJCC93": [[1659, "bakerjcc93"], [1720, "bakerjcc93"]], "S66": [[1659, "s66"], [1720, "s66"]], "HBC6": [[1659, "hbc6"], [1720, "hbc6"]], "SSI": [[1659, "ssi"], [1720, "ssi"]], "S22": [[1659, "s22"], [1720, "s22"]], "CORE": [[1659, "core"], [1720, "core"]], "Auxiliary basis set defaults in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1661, "id1"], [1700, "id1"]], "DFT functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1662, "id1"], [1726, "id1"]], "Double-Hybrid functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1663, "id1"], [1726, "id6"]], "Dispersion-Corrected functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1664, "id1"], [1726, "id7"]], "GGA functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1666, "id1"], [1726, "id2"]], "Hybrid functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1667, "id1"], [1726, "id5"]], "Long-Range-Corrected functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1668, "id1"], [1726, "id4"]], "Meta functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1669, "id1"], [1726, "id3"]], "Keywords by Alpha": [[1671, "keywords-by-alpha"]], "Keywords by Module": [[1672, "keywords-by-module"]], "Physical Constants": [[1673, "physical-constants"], [1801, "physical-constants"]], "Physical constants in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1673, "id1"]], "Basis set availability by element in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1674, "id1"], [1699, "id1"]], "PSIOH Intermediate Files": [[1675, "psioh-intermediate-files"]], "Auxiliary files in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1675, "id1"]], "PSI Variables by Module": [[1676, "psi-variables-by-module"]], "BRIANQC": [[1677, "brianqc"]], "CHEMPS2": [[1679, "chemps2"]], "COOKBOOK": [[1680, "cookbook"]], "DFTD3": [[1682, "dftd3"]], "DFTD4": [[1683, "dftd4"]], "DKH": [[1684, "dkh"]], "ERD": [[1685, "erd"]], "GCP": [[1686, "gcp"]], "GPU_DFCC": [[1688, "gpu-dfcc"]], "JSON": [[1689, "json"]], "LIBEFP": [[1690, "libefp"]], "PCMSOLVER": [[1692, "pcmsolver"]], "PSI4NUMPY": [[1693, "psi4numpy"]], "PYTHON": [[1694, "python"]], "SIMINT": [[1695, "simint"]], "SNSMP2": [[1696, "snsmp2"]], "V2RDM_CASSCF": [[1697, "v2rdm-casscf"]], "Built-In Basis Sets": [[1698, "built-in-basis-sets"]], "Mixing Basis Sets": [[1698, "mixing-basis-sets"]], "Decontracted Basis Sets": [[1698, "decontracted-basis-sets"]], "User-Defined Basis Sets": [[1698, "user-defined-basis-sets"]], "Inputting effective core potentials (ECPs)": [[1698, "inputting-effective-core-potentials-ecps"]], "Basis Sets by Element": [[1699, "basis-sets-by-element"]], "Auxiliary Basis Sets": [[1700, "auxiliary-basis-sets"]], "Basis Sets by Family": [[1701, "basis-sets-by-family"]], "Summary of Pople-style orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> 1": [[1701, "id15"]], "Levels of truncation for diffuse functions in standard basis sets": [[1701, "id16"]], "Summary of Dunning orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id17"]], "Summary of Dunning Douglas-Kroll orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id18"]], "Summary of Dunning F12 orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id19"]], "Summary of Dunning JK-fitting basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id20"]], "Summary of Dunning MP2-fitting basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id21"]], "Summary of Dunning dual-basis helper basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id22"]], "Summary of Karlsruhe orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id23"]], "Summary of Jensen orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id24"]], "Summary of Petersson orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id25"]], "Summary of other orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id26"]], "Bibliography": [[1702, "bibliography"]], "Interface to the BrianQC GPU module by the BrianQC team": [[1703, "interface-to-the-brianqc-gpu-module-by-the-brianqc-team"]], "Installing BrianQC": [[1703, "installing-brianqc"]], "Building BrianQC\u2019s user-built components": [[1703, "building-brianqc-s-user-built-components"]], "Building <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> with BrianQC": [[1703, "building-psifour-with-brianqc"]], "Using BrianQC from <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1703, "using-brianqc-from-psifour"]], "When to enable BrianQC": [[1703, "when-to-enable-brianqc"]], "Necessary and recommended option values": [[1703, "necessary-and-recommended-option-values"]], "Environment Variables": [[1703, "environment-variables"], [1736, "environment-variables"]], "Build & Run FAQ": [[1704, "build-run-faq"]], "Obtaining and Updating <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1704, "obtaining-and-updating-psifour"]], "Configuring and Installing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> via Binary": [[1704, "configuring-and-installing-psifour-via-binary"]], "Configuring, Building, and Installing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> via Source": [[1704, "configuring-building-and-installing-psifour-via-source"]], "Non-QC Dependencies": [[1704, "non-qc-dependencies"]], "QC Dependencies and Extensions": [[1704, "qc-dependencies-and-extensions"]], "Testing": [[1704, "testing"]], "Runtime Setup": [[1704, "runtime-setup"]], "Running <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1704, "running-psifour"]], "Runtime Errors and Debugging": [[1704, "runtime-errors-and-debugging"]], "Managing Code": [[1704, "managing-code"]], "Obtaining <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1705, "obtaining-psifour"]], "How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}": [[1705, "how-to-obtain-psi4-start-with-find-the-code-quiz-end-in-top-level-psi4-dir"]], "Find-the-code Quiz": [[1705, "find-the-code-quiz"]], "Binary Installer": [[1705, "binary-installer"]], "Conda Binary Package": [[1705, "conda-binary-package"]], "Clone from GitHub Repository": [[1705, "clone-from-github-repository"]], "Fork from GitHub Repository": [[1705, "fork-from-github-repository"]], "Tarball from GitHub Repository": [[1705, "tarball-from-github-repository"]], "What is the suggested GitHub workflow": [[1705, "what-is-the-suggested-github-workflow"]], "Compiling and Installing from Source": [[1706, "compiling-and-installing-from-source"]], "Planning: how to configure Psi4 and invoke CMake": [[1706, "planning-how-to-configure-psi4-and-invoke-cmake"]], "How to build and install Psi4, the compact version": [[1706, "how-to-build-and-install-psi4-the-compact-version"]], "How to build, test, and install Psi4, in detail": [[1706, "how-to-build-test-and-install-psi4-in-detail"]], "What are the tools and dependencies strictly required for building Psi4": [[1706, "what-are-the-tools-and-dependencies-strictly-required-for-building-psi4"]], "What are the add-on capabilities for Psi4 and what are their dependencies": [[1706, "what-are-the-add-on-capabilities-for-psi4-and-what-are-their-dependencies"]], "How to use conda to get a Psi4 development environment": [[1706, "how-to-use-conda-to-get-a-psi4-development-environment"]], "How to configure code to use high angular momentum basis sets": [[1706, "how-to-configure-code-to-use-high-angular-momentum-basis-sets"]], "How to get high angular momentum integrals from conda": [[1706, "how-to-get-high-angular-momentum-integrals-from-conda"]], "How to see what build configuration options are available": [[1706, "how-to-see-what-build-configuration-options-are-available"]], "How to install elsewhere than /usr/local/psi4": [[1706, "how-to-install-elsewhere-than-usr-local-psi4"]], "How to compile for debugging": [[1706, "how-to-compile-for-debugging"]], "How to choose the compilation directory, {objdir}": [[1706, "how-to-choose-the-compilation-directory-objdir"]], "How to save configuration settings for a future compilation": [[1706, "how-to-save-configuration-settings-for-a-future-compilation"]], "What is the directory layout of the installed or staged Psi4": [[1706, "what-is-the-directory-layout-of-the-installed-or-staged-psi4"]], "How to run Psi4 as executable after compilation": [[1706, "how-to-run-psi4-as-executable-after-compilation"]], "How to solve ModuleNotFoundError: No module named 'psi4'": [[1706, "how-to-solve-modulenotfounderror-no-module-named-psi4"]], "How to configure paths for PsiAPI": [[1706, "how-to-configure-paths-for-psiapi"]], "How to run Psi4 as Python module after compilation": [[1706, "how-to-run-psi4-as-python-module-after-compilation"]], "How to run Psi4 as executable or Python module from conda installation": [[1706, "how-to-run-psi4-as-executable-or-python-module-from-conda-installation"]], "How to run Psi4 as executable after compilation using driver from source": [[1706, "how-to-run-psi4-as-executable-after-compilation-using-driver-from-source"]], "Why not to set PSIDATADIR": [[1706, "why-not-to-set-psidatadir"]], "How to configure C++ and C compilers for building Psi4": [[1706, "how-to-configure-c-and-c-compilers-for-building-psi4"]], "What C and C++ compilers and versions are approved": [[1706, "what-c-and-c-compilers-and-versions-are-approved"]], "How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew": [[1706, "how-to-obtain-c-and-c-compilers-for-mac-without-fink-macports-or-homebrew"]], "How to satisfy the GCC >= 4.9 requirement on Linux without updating the OS": [[1706, "how-to-satisfy-the-gcc-4-9-requirement-on-linux-without-updating-the-os"]], "How to configure a Psi4 build on Cray": [[1706, "how-to-configure-a-psi4-build-on-cray"]], "How to configure Fortran compilers for building Psi4": [[1706, "how-to-configure-fortran-compilers-for-building-psi4"]], "What Fortran compilers are approved": [[1706, "what-fortran-compilers-are-approved"]], "How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew": [[1706, "how-to-obtain-a-fortran-compiler-for-mac-without-fink-macports-or-homebrew"]], "How to configure BLAS/LAPACK for building Psi4": [[1706, "how-to-configure-blas-lapack-for-building-psi4"]], "How to configure Python for building Psi4": [[1706, "how-to-configure-python-for-building-psi4"]], "What Python is Psi4 running": [[1706, "what-python-is-psi4-running"]], "How to fix \u201cundefined symbol: _Py_FalseStruct\u201d": [[1706, "how-to-fix-undefined-symbol-py-falsestruct"]], "How to use gdb and lldb with Psi4": [[1706, "how-to-use-gdb-and-lldb-with-psi4"]], "How to see the actual compiling commands (or errors) with cmake": [[1706, "how-to-see-the-actual-compiling-commands-or-errors-with-cmake"]], "How to highlight git merge conflicts in vi": [[1706, "how-to-highlight-git-merge-conflicts-in-vi"]], "How to handle \u201cruntime library may be hidden\u201d when building with Anaconda Python": [[1706, "how-to-handle-runtime-library-may-be-hidden-when-building-with-anaconda-python"]], "How to set up the scratch directory": [[1706, "how-to-set-up-the-scratch-directory"]], "How do I retain specific Psi4 scratch files": [[1706, "how-do-i-retain-specific-psi4-scratch-files"]], "How to use Psi4 within a PBS queue": [[1706, "how-to-use-psi4-within-a-pbs-queue"]], "How to update and rebuild Psi4": [[1706, "how-to-update-and-rebuild-psi4"]], "How to run a minute\u2019s worth of tests": [[1706, "how-to-run-a-minute-s-worth-of-tests"]], "How to run a subset of tests": [[1706, "how-to-run-a-subset-of-tests"]], "How to see CTest testing errors": [[1706, "how-to-see-ctest-testing-errors"]], "How to test a Psi4 installation": [[1706, "how-to-test-a-psi4-installation"]], "How to refer to Psi4": [[1706, "how-to-refer-to-psi4"]], "How to get a Psi4 logo file": [[1706, "how-to-get-a-psi4-logo-file"]], "How to use a local Add-On repository in the Psi4 build": [[1706, "how-to-use-a-local-add-on-repository-in-the-psi4-build"]], "How to use logging in Psi4": [[1706, "how-to-use-logging-in-psi4"]], "How to find the Psi4 module from the executable and vice versa": [[1706, "how-to-find-the-psi4-module-from-the-executable-and-vice-versa"]], "Capabilities and Alternate Implementations": [[1707, "capabilities-and-alternate-implementations"]], "Capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>, including details of overlapping modules. \u201c\u2713\u201d runs analytically. \u201c\u2237\u201d runs derivative with internal finite difference. Single underline \u201c\u2713\u0332\u201d or \u201c\u2237\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d or \u201c\u2237\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1707, "id18"]], "Complete Basis Set": [[1708, "complete-basis-set"]], "Output": [[1708, "output"], [1711, "output"], [1720, "output"], [1771, "output"], [1812, "output"]], "Extrapolation Schemes": [[1708, "extrapolation-schemes"]], "Aliases": [[1708, "aliases"]], "API": [[1708, "api"], [1741, "api"], [1763, "api"]], "CC: Coupled Cluster Theory": [[1710, "cc-coupled-cluster-theory"]], "Current coupled cluster capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1710, "id14"]], "Detailed capabilities of CCENERGY and related modules. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1710, "id15"]], "Basic Keywords": [[1710, "basic-keywords"], [1768, "basic-keywords"], [1771, "basic-keywords"]], "Larger Calculations": [[1710, "larger-calculations"]], "Excited State Coupled Cluster Calculations": [[1710, "excited-state-coupled-cluster-calculations"]], "Linear Response (CCLR) Calculations": [[1710, "linear-response-cclr-calculations"]], "Interface to CFOUR by J. Stanton & J. Gauss": [[1711, "interface-to-cfour-by-j-stanton-j-gauss"]], "Cfour for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users": [[1711, "cfour-for-psifour-users"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> for Cfour Users": [[1711, "psifour-for-cfour-users"]], "Functionality": [[1711, "functionality"]], "Specification Details": [[1711, "specification-details"]], "Misc. Running": [[1711, "misc-running"]], "Interface to CheMPS2 by S. Wouters": [[1714, "interface-to-chemps2-by-s-wouters"]], "Methods": [[1714, "methods"], [1721, "methods"], [1767, "methods"]], "Density matrix renormalization group capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> through CheMPS2": [[1714, "id1"]], "DMRG Keywords": [[1714, "dmrg-keywords"]], "How to configure CheMPS2 for building Psi4": [[1714, "how-to-configure-chemps2-for-building-psi4"]], "How to fix \u201cplugin needed to handle lto object\u201d when building CheMPS2": [[1714, "how-to-fix-plugin-needed-to-handle-lto-object-when-building-chemps2"]], "Code style conventions": [[1715, "code-style-conventions"]], "How to impose code style through your editor": [[1715, "how-to-impose-code-style-through-your-editor"]], "How to impose code style through Git hooks": [[1715, "how-to-impose-code-style-through-git-hooks"]], "How to run code-style tools clang-format and yapf manually": [[1715, "how-to-run-code-style-tools-clang-format-and-yapf-manually"]], "How and when to not apply code styling to your contributions": [[1715, "how-and-when-to-not-apply-code-styling-to-your-contributions"]], "Conda Binary Distribution": [[1716, "conda-binary-distribution"]], "How to install a Psi4 binary with the Psi4conda installer, download site": [[1716, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site"]], "How to install a Psi4 binary with the Psi4conda installer, command-line": [[1716, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-command-line"]], "How to install a Psi4 binary into an Ana/Miniconda distribution": [[1716, "how-to-install-a-psi4-binary-into-an-ana-miniconda-distribution"]], "How to update a Psi4 binary": [[1716, "how-to-update-a-psi4-binary"]], "How to use conda to compile Psi4 faster and easier": [[1716, "how-to-use-conda-to-compile-psi4-faster-and-easier"]], "What do the conda packages psi4 & psi4-dev and the installer psi4conda contain": [[1716, "what-do-the-conda-packages-psi4-psi4-dev-and-the-installer-psi4conda-contain"]], "Quick Installation": [[1716, "quick-installation"]], "Detailed Installation of Miniconda": [[1716, "detailed-installation-of-miniconda"]], "Detailed Installation of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1716, "detailed-installation-of-psifour"]], "Useful Commands": [[1716, "useful-commands"]], "Interface to CPPE by M. Scheurer": [[1717, "interface-to-cppe-by-m-scheurer"]], "Using the polarizable embedding model": [[1717, "using-the-polarizable-embedding-model"]], "Keywords for CPPE": [[1717, "keywords-for-cppe"]], "How to configure CPPE for building Psi4": [[1717, "how-to-configure-cppe-for-building-psi4"]], "Generation of Cube Files \u2014 cubeprop()": [[1718, "generation-of-cube-files-w-w-cubeprop"]], "Introduction": [[1718, "introduction"], [1724, "introduction"], [1731, "introduction"], [1750, "introduction"], [1767, "introduction"], [1786, "introduction"], [1807, "introduction"], [1810, "introduction"]], "Cubeprop Tasks": [[1718, "cubeprop-tasks"]], "Orbital Visualization with VMD": [[1718, "orbital-visualization-with-vmd"]], "Script Prerequisites": [[1718, "script-prerequisites"]], "Running the Script": [[1718, "running-the-script"]], "Script Options": [[1718, "script-options"]], "Customization: Adding Simple Extensions": [[1719, "customization-adding-simple-extensions"]], "Database \u2014 database()": [[1720, "database-w-w-database"]], "Available Databases": [[1720, "available-databases"]], "DCT: Density Cumulant Theory": [[1721, "dct-density-cumulant-theory"]], "Theory": [[1721, "theory"], [1724, "theory"], [1725, "theory"], [1727, "theory"], [1731, "theory"], [1767, "theory"], [1805, "theory"], [1807, "theory"], [1810, "theory"]], "Iterative Algorithms": [[1721, "iterative-algorithms"]], "Analytic Gradients": [[1721, "analytic-gradients"]], "Methods Summary": [[1721, "methods-summary"]], "Minimal Input": [[1721, "minimal-input"], [1725, "minimal-input"], [1807, "minimal-input"]], "Recommendations": [[1721, "recommendations"], [1724, "recommendations"], [1725, "recommendations"], [1731, "recommendations"], [1807, "recommendations"]], "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst": [[1722, "interface-to-ddx-by-a-mikhalev-a-jha-m-nottoli-and-m-f-herbst"]], "Using dd-based continum solvation models": [[1722, "using-dd-based-continum-solvation-models"]], "Solvent model and solvent cavity definition": [[1722, "solvent-model-and-solvent-cavity-definition"]], "Numerical integration and discretisation parameters": [[1722, "numerical-integration-and-discretisation-parameters"]], "Iterative solver parameters": [[1722, "iterative-solver-parameters"]], "Further keywords for ddx": [[1722, "further-keywords-for-ddx"]], "How to configure ddx for building Psi4": [[1722, "how-to-configure-ddx-for-building-psi4"]], "CI: Configuration Interaction": [[1723, "ci-configuration-interaction"]], "Orbital spaces for CI computations": [[1723, "id8"]], "Basic DETCI Keywords": [[1723, "basic-detci-keywords"]], "Spin Multiplicities of Higher Roots": [[1723, "spin-multiplicities-of-higher-roots"]], "Arbitrary Order Perturbation Theory": [[1723, "arbitrary-order-perturbation-theory"]], "Arbitrary Order Coupled-Cluster Theory": [[1723, "arbitrary-order-coupled-cluster-theory"]], "DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory": [[1724, "df-mp2-density-fitted-2nd-order-mollerplesset-perturbation-theory"]], "Detailed capabilities of the DFMP2 module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1724, "id7"]], "DFT: Density Functional Theory": [[1725, "dft-density-functional-theory"]], "Spin/Symmetry Treatment": [[1725, "spin-symmetry-treatment"], [1807, "spin-symmetry-treatment"]], "Functional Selection": [[1725, "functional-selection"]], "Grid Selection": [[1725, "grid-selection"]], "ERI Algorithms": [[1725, "eri-algorithms"], [1807, "eri-algorithms"]], "Detailed capabilities of the SCF module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1725, "id15"]], "IP Fitting": [[1725, "ip-fitting"]], "Fractional Particle Curves": [[1725, "fractional-particle-curves"]], "Dispersion Corrections": [[1725, "dispersion-corrections"]], "Advanced Functional Use and Manipulation": [[1725, "advanced-functional-use-and-manipulation"]], "DFT Functionals": [[1726, "dft-functionals"]], "All Available": [[1726, "all-available"]], "GGA": [[1726, "gga"]], "Meta": [[1726, "meta"]], "Long-Range Corrected": [[1726, "long-range-corrected"]], "Hybrid": [[1726, "hybrid"]], "Double-Hybrid": [[1726, "double-hybrid"]], "SCS Double-Hybrid": [[1726, "scs-double-hybrid"]], "Dispersion-Corrected": [[1726, "dispersion-corrected"]], "Interface to DFTD3 by S. Grimme": [[1727, "interface-to-dftd3-by-s-grimme"]], "Empirical Dispersion Implementations": [[1727, "empirical-dispersion-implementations"]], "Empirical dispersion correction packages": [[1727, "id35"]], "Running DFTD3 or DFTD4": [[1727, "running-dftd3-or-dftd4"]], "Variants of dispersion corrections": [[1727, "id36"]], "Three-Body Dispersion Corrections": [[1727, "three-body-dispersion-corrections"]], "DFT-NL": [[1728, "dft-nl"]], "post-SCF time savings": [[1728, "post-scf-time-savings"]], "Spectroscopic Constants for Diatomics": [[1729, "spectroscopic-constants-for-diatomics"]], "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess": [[1730, "interface-to-dkh-by-a-wolf-m-reiher-and-b-a-hess"]], "Input": [[1730, "input"], [1744, "input"]], "Reference": [[1730, "reference"]], "How to configure dkh for building Psi4": [[1730, "how-to-configure-dkh-for-building-psi4"]], "DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2": [[1731, "dlpno-mp2-domain-based-local-pair-natural-orbital-mp2"]], "Updating the <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users\u2019 and Programmers\u2019 Manual": [[1732, "updating-the-psifour-users-and-programmers-manual"]], "Installing Sphinx": [[1732, "installing-sphinx"]], "Documentation Structure": [[1732, "documentation-structure"]], "reStructuredText": [[1732, "restructuredtext"]], "Math in the Codebase": [[1732, "math-in-the-codebase"]], "The Map of the Sphinx": [[1732, "the-map-of-the-sphinx"]], "Interface to LibECPInt by R. Shaw": [[1733, "interface-to-libecpint-by-r-shaw"]], "How to configure LibECPInt for building Psi4": [[1733, "how-to-configure-libecpint-for-building-psi4"]], "Single-Point Energy \u2014 energy()": [[1734, "single-point-energy-w-w-energy"]], "Interface to ERD by N. Flocke and V. Lotrich": [[1735, "interface-to-erd-by-n-flocke-and-v-lotrich"]], "How to configure erd for building Psi4": [[1735, "how-to-configure-erd-for-building-psi4"]], "Installation and Runtime Configuration": [[1736, "installation-and-runtime-configuration"]], "Scratch Files": [[1736, "scratch-files"]], "Elementary Restart": [[1736, "elementary-restart"]], "Saving the Wavefunction": [[1736, "saving-the-wavefunction"]], "~/.psi4rc File": [[1736, "psirc-file"]], "Threading": [[1736, "threading"]], "PBS job file": [[1736, "pbs-job-file"]], "Command Line Options": [[1736, "command-line-options"]], "External API Objects": [[1737, "external-api-objects"]], "Interface to programs through FCHK files \u2014 fchk()": [[1738, "interface-to-programs-through-fchk-files-w-w-fchk"]], "F/I-SAPT: Functional Group and/or Intramolecular SAPT": [[1739, "f-i-sapt-functional-group-and-or-intramolecular-sapt"]], "F-SAPT: A Representative Example": [[1739, "f-sapt-a-representative-example"]], "Order-1 Visualization with PyMol": [[1739, "order-1-visualization-with-pymol"]], "Difference F-SAPT Analysis": [[1739, "difference-f-sapt-analysis"]], "I-SAPT: A Representative Example": [[1739, "i-sapt-a-representative-example"]], "Cube File Visualization with PyMol": [[1739, "cube-file-visualization-with-pymol"]], "Adding Point Charges to F/I-SAPT Computations": [[1739, "adding-point-charges-to-f-i-sapt-computations"]], "Link Orbital Partitioning in I-SAPT": [[1739, "link-orbital-partitioning-in-i-sapt"]], "Advanced I-SAPT Keywords for SAOn/SIAOn Partitionings": [[1739, "advanced-i-sapt-keywords-for-saon-siaon-partitionings"]], "Other F/I-SAPT Keywords": [[1739, "other-f-i-sapt-keywords"]], "Additional Notes": [[1739, "additional-notes"]], "FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4": [[1740, "fnocc-frozen-natural-orbitals-for-ccsd-t-qcisd-t-cepa-and-mp4"]], "Frozen natural orbitals (FNO)": [[1740, "frozen-natural-orbitals-fno"]], "QCISD(T), CCSD(T), MP4, and CEPA": [[1740, "qcisd-t-ccsd-t-mp4-and-cepa"]], "Quadratic configuration interaction and coupled cluster": [[1740, "quadratic-configuration-interaction-and-coupled-cluster"]], "Many-body perturbation theory": [[1740, "many-body-perturbation-theory"]], "Coupled electron pair approximation": [[1740, "coupled-electron-pair-approximation"]], "Density-fitted coupled cluster": [[1740, "density-fitted-coupled-cluster"]], "Gn theory": [[1740, "gn-theory"]], "Supported methods": [[1740, "supported-methods"]], "Theoretical methods accessible through FNOCC": [[1740, "id12"]], "Detailed capabilities of the FNOCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1740, "id13"]], "Basic FNOCC Keywords": [[1740, "basic-fnocc-keywords"]], "Advanced FNOCC Keywords": [[1740, "advanced-fnocc-keywords"]], "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()": [[1741, "harmonic-vibrational-analysis-and-visualization-of-normal-modes-w-w-frequency-and-hessian"]], "Results accessible through psi4.core.Wavefunction.frequency_analysis": [[1741, "id1"]], "Visualization of Normal Modes": [[1741, "visualization-of-normal-modes"]], "Molden Interface Keywords": [[1741, "molden-interface-keywords"]], "psi4.driver.qcdb.vib Module": [[1741, "module-psi4.driver.qcdb.vib"]], "Functions": [[1741, "functions"], [1796, "functions"], [1796, "id1"], [1796, "id4"]], "Interface to gau2grid by D. G. A. Smith": [[1742, "interface-to-gau2grid-by-d-g-a-smith"]], "How to configure gau2gridfor building Psi4": [[1742, "how-to-configure-gau2gridfor-building-psi4"]], "Interface to gCP by S. Grimme": [[1743, "interface-to-gcp-by-s-grimme"]], "Running gCP": [[1743, "running-gcp"]], "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()": [[1744, "interface-to-gdma-distributed-multipole-analysis-by-a-j-stone-w-w-gdma"]], "How to configure gdma for building Psi4": [[1744, "how-to-configure-gdma-for-building-psi4"]], "PSI Variables by Alpha": [[1745, "psi-variables-by-alpha"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>: Open-Source Quantum Chemistry": [[1746, "psifour-open-source-quantum-chemistry"]], "Contents:": [[1746, null]], "Programmers\u2019 Manual": [[1746, "programmers-manual"]], "A <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Tutorial": [[1747, "a-psifour-tutorial"]], "Function Intercalls": [[1748, "function-intercalls"]], "Permitted nesting of Psithon functions": [[1748, "id1"]], "Interfaces: Enhancing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Capabilities": [[1749, "interfaces-enhancing-psifour-capabilities"]], "Overview": [[1750, "overview"]], "Citing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1750, "citing-psifour"]], "Overall <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Package": [[1750, "overall-psifour-package"]], "Density Cumulant Theory (DCT)": [[1750, "density-cumulant-theory-dct"]], "Configuration Interaction (CI)": [[1750, "configuration-interaction-ci"]], "Coupled Cluster (CC)": [[1750, "coupled-cluster-cc"]], "Mukherjee State-Specific Multi-Reference Coupled Cluster (Mk-MRCC)": [[1750, "mukherjee-state-specific-multi-reference-coupled-cluster-mk-mrcc"]], "Symmetry-Adapted Perturbation Theory (SAPT)": [[1750, "symmetry-adapted-perturbation-theory-sapt"]], "Orbital-Optimized Post-Hartree\u2013Fock Methods": [[1750, "orbital-optimized-post-hartree-fock-methods"]], "Algebraic-Diagrammatic Construction methods (ADC)": [[1750, "algebraic-diagrammatic-construction-methods-adc"]], "Density Matrix Renormalization Group (DMRG)": [[1750, "density-matrix-renormalization-group-dmrg"]], "Scalar Relativistic Corrections": [[1750, "scalar-relativistic-corrections"]], "Supported Systems": [[1750, "supported-systems"]], "License": [[1750, "license"]], "Capabilities": [[1750, "capabilities"]], "Summary of theoretical methods available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1750, "id58"]], "Summary capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>. \u201c\u2713\u201d runs analytically. \u201c\u2237\u201d runs derivative with internal finite difference. Double underline \u201c\u2713\u0333\u201d or \u201c\u2237\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1750, "id59"]], "Technical Support": [[1750, "technical-support"]], "Interface to LIBEFP by I. Kaliman": [[1751, "interface-to-libefp-by-i-kaliman"]], "EFP Fragments": [[1751, "efp-fragments"]], "Molecule Specification": [[1751, "molecule-specification"]], "Running EFP": [[1751, "running-efp"]], "Fragment Library": [[1751, "fragment-library"]], "How to configure libefp for building Psi4": [[1751, "how-to-configure-libefp-for-building-psi4"]], "Interface to Libint by E. Valeev": [[1752, "interface-to-libint-by-e-valeev"]], "How to configure Libint for building Psi4": [[1752, "how-to-configure-libint-for-building-psi4"]], "Interface to Libxc by M. A. L. Marques": [[1753, "interface-to-libxc-by-m-a-l-marques"]], "How to configure Libxc for building Psi4": [[1753, "how-to-configure-libxc-for-building-psi4"]], "Adding Add-Ons": [[1754, "adding-add-ons"]], "How to use an Add-On\u2019s name in directory structure, build, and distribution": [[1754, "how-to-use-an-add-on-s-name-in-directory-structure-build-and-distribution"]], "How to integrate an Add-On into build, testing, and docs": [[1754, "how-to-integrate-an-add-on-into-build-testing-and-docs"]], "else": [[1754, "else"]], "How to name keywords in psi4/src/read_options.cc": [[1754, "how-to-name-keywords-in-psi4-src-read-options-cc"]], "Git, Versioning": [[1755, "git-versioning"]], "How to bump a version": [[1755, "how-to-bump-a-version"]], "How to create and remove an annotated Git tag on a remote": [[1755, "how-to-create-and-remove-an-annotated-git-tag-on-a-remote"]], "What Psi4 version is running": [[1755, "what-psi4-version-is-running"]], "How to locate non-ascii characters in the codebase": [[1755, "how-to-locate-non-ascii-characters-in-the-codebase"]], "How to fix \u201cPsi4 undefined\u201d version": [[1755, "how-to-fix-psi4-undefined-version"]], "How to fix \u201ccannot import name \u2018core\u2019 from {top-level-psi4-dir}": [[1755, "how-to-fix-cannot-import-name-core-from-top-level-psi4-dir"]], "How to find tests without output.ref": [[1755, "how-to-find-tests-without-output-ref"]], "How to do GitHub issue management and code review": [[1755, "how-to-do-github-issue-management-and-code-review"]], "Managing: Git, Conda, CMake and all that": [[1756, "managing-git-conda-cmake-and-all-that"]], "Release Procedures": [[1757, "release-procedures"]], "Annual": [[1757, "annual"]], "Pre-Release (e.g., v1.3rc1)": [[1757, "pre-release-e-g-v1-3rc1"]], "Release (e.g., v1.3)": [[1757, "release-e-g-v1-3"]], "Post-Release (e.g., v1.3.1)": [[1757, "post-release-e-g-v1-3-1"]], "Update copyright year": [[1757, "update-copyright-year"]], "Update samples": [[1757, "update-samples"]], "Collect new authors": [[1757, "collect-new-authors"]], "Anticipate next release": [[1757, "anticipate-next-release"]], "Build Conda ecosystem stack": [[1757, "build-conda-ecosystem-stack"]], "Assemble postrelease changes": [[1757, "assemble-postrelease-changes"]], "Tweak Conda for postrelease": [[1757, "tweak-conda-for-postrelease"]], "Do final pass before release tag": [[1757, "do-final-pass-before-release-tag"]], "Tag (pre)release": [[1757, "tag-pre-release"]], "Tag postrelease": [[1757, "tag-postrelease"]], "Initialize release branch": [[1757, "initialize-release-branch"]], "Build Conda Psi4 stack at specific commit": [[1757, "build-conda-psi4-stack-at-specific-commit"]], "Publish to main conda label": [[1757, "publish-to-main-conda-label"]], "Build Psi4conda set (pre-Spring 2021)": [[1757, "build-psi4conda-set-pre-spring-2021"]], "Build Psi4conda set": [[1757, "build-psi4conda-set"]], "Generate download page for psicode.org": [[1757, "generate-download-page-for-psicode-org"]], "Collect documentation snapshot": [[1757, "collect-documentation-snapshot"]], "Publish GitHub release": [[1757, "publish-github-release"]], "Publish GitHub postrelease": [[1757, "publish-github-postrelease"]], "Publish psicode release": [[1757, "publish-psicode-release"]], "Finalize release": [[1757, "finalize-release"]], "Reset psi4meta for nightly operation": [[1757, "reset-psi4meta-for-nightly-operation"]], "MCSCF: Multi-Configurational Self-Consistent-Field": [[1758, "mcscf-multi-configurational-self-consistent-field"]], "Orbital spaces for MCSCF computations": [[1758, "id5"]], "Basic MCSCF Keywords": [[1758, "basic-mcscf-keywords"]], "Theoretical Methods: SCF to FCI": [[1759, "theoretical-methods-scf-to-fci"]], "Interface to Molden \u2014 molden()": [[1760, "interface-to-molden-w-w-molden"]], "Interface to MRCC by M. K\u00e1llay": [[1761, "interface-to-mrcc-by-m-ka-acutellay"]], "Running MRCC": [[1761, "running-mrcc"]], "Interface Details": [[1761, "interface-details"]], "MRCC methods": [[1761, "id3"]], "Basis Set Superposition Corrections": [[1763, "basis-set-superposition-corrections"]], "Notes on Options": [[1764, "notes-on-options"], [1765, "notes-on-options"]], "Notes on PSI Variables": [[1764, "notes-on-psi-variables"]], "Interface to NumPy": [[1766, "interface-to-numpy"]], "Basics": [[1766, "basics"]], "NumPy Views": [[1766, "numpy-views"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Data Objects with Irreps": [[1766, "psifour-data-objects-with-irreps"]], "Array to Matrix": [[1766, "array-to-matrix"]], "Matrix to Array": [[1766, "matrix-to-array"]], "OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1767, "occ-orbital-optimized-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Convergence Problems": [[1767, "convergence-problems"]], "Orbital-optimized theoretical methods accessible through OCC/DFOCC": [[1767, "id69"]], "Detailed orbital-optimized capabilities of the OCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1767, "id70"]], "Spin-Component-Scaled Orbital-Optimized MP capabilities of OCC/DFOCC modules": [[1767, "id71"]], "Basic OCC Keywords": [[1767, "basic-occ-keywords"]], "Advanced OCC Keywords": [[1767, "advanced-occ-keywords"]], "Basic DFOCC Keywords": [[1767, "basic-dfocc-keywords"]], "Advanced DFOCC Keywords": [[1767, "advanced-dfocc-keywords"]], "Conventional (Non-OO) Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1767, "conventional-non-oo-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Non-OO theoretical methods accessible through OCC/DFOCC": [[1767, "id72"]], "Detailed non-orbital-optimized capabilities of the OCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1767, "id73"]], "Evaluation of One-Electron Properties \u2014 oeprop()": [[1768, "evaluation-of-one-electron-properties-w-w-oeprop"]], "Current one-electron property capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1768, "id2"]], "Allowed origin specifications": [[1768, "id3"]], "Properties evaluated on a grid": [[1768, "properties-evaluated-on-a-grid"]], "Minimal Basis Iterative Stockholder": [[1768, "minimal-basis-iterative-stockholder"]], "Geometry Optimization \u2014 optimize() and gradient()": [[1769, "geometry-optimization-w-w-optimize-and-gradient"]], "LibOptions: globals, locals, has_changed and all that": [[1770, "liboptions-globals-locals-has-changed-and-all-that"]], "Declaring Options": [[1770, "declaring-options"]], "What is has_changed ?": [[1770, "what-is-has-changed"]], "Reading Options in Module": [[1770, "reading-options-in-module"]], "Handling Options in Driver": [[1770, "handling-options-in-driver"]], "Geometry Optimization": [[1771, "geometry-optimization"]], "Optimizing Minima": [[1771, "optimizing-minima"]], "Hessian": [[1771, "hessian"]], "Transition States and Reaction Paths": [[1771, "transition-states-and-reaction-paths"]], "Constrained Optimizations": [[1771, "constrained-optimizations"]], "Multi-Fragment Optimizations": [[1771, "multi-fragment-optimizations"]], "Dimer coordinates": [[1771, "id24"]], "Dealing with problematic optimizations": [[1771, "dealing-with-problematic-optimizations"]], "Convergence Criteria": [[1771, "convergence-criteria"]], "Summary of sets of geometry optimization criteria available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1771, "id25"]], "Interface to GeomeTRIC": [[1771, "interface-to-geometric"]], "Important User Changes from cpp-optking": [[1771, "important-user-changes-from-cpp-optking"]], "Interface to PCMSolver by R. Di Remigio": [[1772, "interface-to-pcmsolver-by-r-di-remigio"]], "Using the polarizable continuum model": [[1772, "using-the-polarizable-continuum-model"]], "Keywords for PCMSolver": [[1772, "keywords-for-pcmsolver"]], "How to configure PCMSolver for building Psi4": [[1772, "how-to-configure-pcmsolver-for-building-psi4"]], "PEP1: Proposing PsiPEP for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1773, "pep1-proposing-psipep-for-psifour"]], "Path of a PsiPEP": [[1773, "path-of-a-psipep"]], "Roles of a PsiPEP Include": [[1773, "roles-of-a-psipep-include"]], "Comments": [[1773, "comments"]], "Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA": [[1774, "psi4fockci-a-general-fock-space-ci-for-spin-flip-and-ip-ea"]], "Sample Input": [[1774, "sample-input"], [1775, "sample-input"]], "Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw": [[1775, "spin-network-scaled-mp2-sns-mp2-by-d-e-shaw"]], "Plugin v2rdm_casscf by A. E. DePrince": [[1776, "plugin-v2rdm-casscf-by-a-e-deprince"]], "Creating New Plugins": [[1777, "creating-new-plugins"]], "Modular Approach to Development": [[1777, "modular-approach-to-development"]], "Creating a New Plugin": [[1777, "creating-a-new-plugin"]], "Creating a New Plugin Using a Conda Pre-compiled Binary": [[1777, "creating-a-new-plugin-using-a-conda-pre-compiled-binary"]], "Files in a Plugin Directory": [[1777, "files-in-a-plugin-directory"]], "Adding Methods to Driver": [[1778, "adding-methods-to-driver"]], "proc.py": [[1778, "proc-py"]], "Managed Methods": [[1778, "managed-methods"]], "Linear Algebra in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1779, "linear-algebra-in-psifour"]], "How to call BLAS & LAPACK in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1779, "how-to-call-blas-lapack-in-psifour"]], "BLAS Wrappers": [[1779, "blas-wrappers"]], "Important BLAS Routines": [[1779, "important-blas-routines"]], "LAPACK Wrappers": [[1779, "lapack-wrappers"]], "Important Lapack Routines": [[1779, "important-lapack-routines"]], "How to use low-level BLAS/LAPACK with psi4.core.Matrix": [[1779, "how-to-use-low-level-blas-lapack-with-psi4-core-matrix"]], "How to name orbital bases (e.g., AO & SO)": [[1779, "how-to-name-orbital-bases-e-g-ao-so"]], "How to name orbital dimensions": [[1779, "how-to-name-orbital-dimensions"]], "How to name orbital spaces (e.g., docc)": [[1779, "how-to-name-orbital-spaces-e-g-docc"]], "Multireference Dimensions": [[1779, "multireference-dimensions"]], "Community Code of Conduct": [[1780, "community-code-of-conduct"]], "Programming with the Core Libraries": [[1781, "programming-with-the-core-libraries"]], "Debugging and Profiling": [[1782, "debugging-and-profiling"]], "Debugging": [[1782, "debugging"]], "Profiling": [[1782, "profiling"]], "Programmers FAQ": [[1783, "programmers-faq"]], "C++ Style in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1783, "c-style-in-psifour"]], "Modules in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1783, "modules-in-psifour"]], "Interfacing with <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1783, "interfacing-with-psifour"]], "Versioning <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1783, "versioning-psifour"]], "Releasing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1783, "releasing-psifour"]], "Workflow": [[1783, "workflow"]], "Integrating New Features into <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1784, "integrating-new-features-into-psifour"]], "Overview of Required Steps": [[1784, "overview-of-required-steps"]], "Where to Get Help": [[1785, "where-to-get-help"]], "Slack": [[1785, "slack"]], "Reporting Bugs": [[1785, "reporting-bugs"]], "Using <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1785, "using-psifour"]], "Integrals in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1786, "integrals-in-psifour"]], "The older style": [[1786, "the-older-style"]], "The new syntax": [[1786, "the-new-syntax"]], "Sieving": [[1786, "sieving"]], "Buffer address": [[1786, "buffer-address"]], "Density Screening": [[1786, "density-screening"]], "Shell blocking": [[1786, "shell-blocking"]], "Permutational symmetry": [[1786, "permutational-symmetry"]], "Using bra-ket symmetry": [[1786, "using-bra-ket-symmetry"]], "Instantiating integral objects": [[1786, "instantiating-integral-objects"]], "One Electron Integrals in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1786, "one-electron-integrals-in-psifour"]], "Calling compute_shell(int P, int Q)": [[1786, "calling-compute-shell-int-p-int-q"]], "Accessing integrals": [[1786, "accessing-integrals"]], "Derivative Integrals": [[1786, "derivative-integrals"]], "Changes to External Potential Engines": [[1786, "changes-to-external-potential-engines"]], "New Operators Available": [[1786, "new-operators-available"]], "Shell Pairs": [[1786, "shell-pairs"]], "One Electron Integral Algorithm Overview": [[1786, "one-electron-integral-algorithm-overview"]], "Algorithms used for One Electron Integrals": [[1786, "id1"]], "Introduction to Programming in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1787, "introduction-to-programming-in-psifour"]], "Adding New Code to <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1788, "adding-new-code-to-psifour"]], "Setting Up Your Development Environment": [[1789, "setting-up-your-development-environment"]], "Header": [[1789, "header"]], "C++ Style": [[1790, "c-style"]], "Prefer nullptr to 0 or NULL": [[1790, "prefer-nullptr-to-0-or-null"]], "Prefer std::make_shared to direct use of new": [[1790, "prefer-std-make-shared-to-direct-use-of-new"]], "Prefer auto to explicit type declarations": [[1790, "prefer-auto-to-explicit-type-declarations"]], "Mark virtual functions in derived classes with override": [[1790, "mark-virtual-functions-in-derived-classes-with-override"]], "Prefer GiB for memory printing": [[1790, "prefer-gib-for-memory-printing"]], "Python Style": [[1791, "python-style"]], "How to Ignore the Bots": [[1791, "how-to-ignore-the-bots"]], "General layout of the core: where new C++ code should live": [[1792, "general-layout-of-the-core-where-new-c-code-should-live"]], "New integral operators": [[1792, "new-integral-operators"]], "Completely new methods": [[1792, "completely-new-methods"]], "Integral consuming technologies": [[1792, "integral-consuming-technologies"]], "Exposing C++ code to Python": [[1792, "exposing-c-code-to-python"]], "Ways to Add Code: Psi4NumPy, Plugins, Full Integration": [[1793, "ways-to-add-code-psi4numpy-plugins-full-integration"]], "Easier and more rapid development": [[1793, "easier-and-more-rapid-development"]], "Rapid initial development using Psi4NumPy": [[1793, "rapid-initial-development-using-psi4numpy"]], "Avoiding the need to modify Psi4, using plugins": [[1793, "avoiding-the-need-to-modify-psi4-using-plugins"]], "Incorporating code into <span style=\"font-family: Optima, sans-serif; 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psi4.core)": [[12, "psi4.core.CIVector"]], "axpy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.axpy"]], "close_io_files() (psi4.core.civector method)": [[12, "psi4.core.CIVector.close_io_files"]], "copy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.copy"]], "dcalc() (psi4.core.civector method)": [[12, "psi4.core.CIVector.dcalc"]], "divide() (psi4.core.civector method)": [[12, "psi4.core.CIVector.divide"]], "init_io_files() (psi4.core.civector method)": [[12, "psi4.core.CIVector.init_io_files"]], "norm() (psi4.core.civector method)": [[12, "psi4.core.CIVector.norm"]], "np (psi4.core.civector attribute)": [[12, "psi4.core.CIVector.np"]], "read() (psi4.core.civector method)": [[12, "psi4.core.CIVector.read"]], "scale() (psi4.core.civector method)": [[12, "psi4.core.CIVector.scale"]], "set_nvec() (psi4.core.civector method)": [[12, "psi4.core.CIVector.set_nvec"]], "shift() (psi4.core.civector method)": [[12, "psi4.core.CIVector.shift"]], "symnormalize() (psi4.core.civector method)": [[12, "psi4.core.CIVector.symnormalize"]], "vdot() (psi4.core.civector method)": [[12, "psi4.core.CIVector.vdot"]], "vector_multiply() (psi4.core.civector method)": [[12, "psi4.core.CIVector.vector_multiply"]], "write() (psi4.core.civector method)": [[12, "psi4.core.CIVector.write"]], "zero() (psi4.core.civector method)": [[12, "psi4.core.CIVector.zero"]], "ciwavefunction (class in psi4.core)": [[13, "psi4.core.CIWavefunction"]], "d_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.D_vector"]], "hd_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.Hd_vector"]], "ci_nat_orbs() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.ci_nat_orbs"]], "cleanup_ci() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.cleanup_ci"]], "cleanup_dpd() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.cleanup_dpd"]], "compute_state_transfer() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.compute_state_transfer"]], "diag_h() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.diag_h"]], "form_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_opdm"]], "form_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_tpdm"]], "get_dimension() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_dimension"]], "get_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_opdm"]], "get_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_orbitals"]], "get_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_tpdm"]], "hamiltonian() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.hamiltonian"]], "mcscf_object() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.mcscf_object"]], "ndet() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.ndet"]], "new_civector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.new_civector"]], "opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.opdm"]], "pitzer_to_ci_order_onel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_onel"]], "pitzer_to_ci_order_twoel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_twoel"]], "print_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.print_vector"]], "reset_ci_h0block() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.reset_ci_H0block"]], "rotate_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.rotate_mcscf_integrals"]], "semicanonical_orbs() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.semicanonical_orbs"]], "set_ci_guess() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_ci_guess"]], "set_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_orbitals"]], "sigma() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.sigma"]], "tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.tpdm"]], "transform_ci_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_ci_integrals"]], "transform_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_mcscf_integrals"]], "cuhf (class in psi4.core)": [[14, "psi4.core.CUHF"]], "c1_deep_copy() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.c1_deep_copy"]], "compute_orbital_gradient() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.compute_orbital_gradient"]], "diis() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.diis"]], "mintshelper() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.mintshelper"]], "cdsalc (class in psi4.core)": [[15, "psi4.core.CdSalc"]], "irrep() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.irrep"]], "irrep_index() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.irrep_index"]], "print_out() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.print_out"]], "cdsalclist (class in psi4.core)": [[16, "psi4.core.CdSalcList"]], "create_matrices() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.create_matrices"]], "matrix() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.matrix"]], "matrix_irrep() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.matrix_irrep"]], "ncd() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.ncd"]], "nirrep() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.nirrep"]], "print_out() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.print_out"]], "salc_name() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.salc_name"]], "charactertable (class in psi4.core)": [[17, "psi4.core.CharacterTable"]], "gamma() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.gamma"]], "order() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.order"]], "symm_operation() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.symm_operation"]], "compositejk (class in psi4.core)": [[18, "psi4.core.CompositeJK"]], "clear_d_prev() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.clear_D_prev"]], "do_incfock_iter() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.do_incfock_iter"]], "get_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.get_COSX_grid"]], "set_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.set_COSX_grid"]], "correlationfactor (class in psi4.core)": [[19, "psi4.core.CorrelationFactor"]], "set_params() (psi4.core.correlationfactor method)": [[19, "psi4.core.CorrelationFactor.set_params"]], "correlationtable (class in psi4.core)": [[20, "psi4.core.CorrelationTable"]], "degen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.degen"]], "group() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.group"]], "n() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.n"]], "ngamma() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.ngamma"]], "subdegen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subdegen"]], "subgroup() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subgroup"]], "subn() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subn"]], "cubeproperties (class in psi4.core)": [[21, "psi4.core.CubeProperties"]], "basisset() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.basisset"]], "compute_density() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.compute_density"]], "compute_orbitals() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.compute_orbitals"]], "compute_properties() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.compute_properties"]], "raw_compute_properties() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.raw_compute_properties"]], "dasum() (in module psi4.core)": [[22, "psi4.core.DASUM"]], "daxpy() (in module psi4.core)": [[23, "psi4.core.DAXPY"]], "dcopy() (in module psi4.core)": [[24, "psi4.core.DCOPY"]], "ddot() (in module psi4.core)": [[25, "psi4.core.DDOT"]], "dfep2wavefunction (class in psi4.core)": [[26, "psi4.core.DFEP2Wavefunction"]], "compute() (psi4.core.dfep2wavefunction method)": [[26, "psi4.core.DFEP2Wavefunction.compute"]], "dfhelper (class in psi4.core)": [[27, "psi4.core.DFHelper"]], "add_space() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.add_space"]], "add_transformation() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.add_transformation"]], "clear_all() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.clear_all"]], "clear_spaces() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.clear_spaces"]], "get_ao_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_core"]], "get_ao_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_size"]], "get_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_MO_core"]], "get_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_memory"]], "get_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_method"]], "get_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_schwarz_cutoff"]], "get_space_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_space_size"]], "get_tensor() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor"]], "get_tensor_shape() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_shape"]], "get_tensor_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_size"]], "hold_met() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.hold_met"]], "initialize() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.initialize"]], "print_header() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.print_header"]], "set_ao_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_AO_core"]], "set_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_MO_core"]], "set_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_memory"]], "set_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_method"]], "set_nthreads() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_nthreads"]], "set_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_schwarz_cutoff"]], "set_subalgo() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_subalgo"]], "transform() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.transform"]], "transpose() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.transpose"]], "dfsomcscf (class in psi4.core)": [[28, "psi4.core.DFSOMCSCF"]], "dftgrid (class in psi4.core)": [[29, "psi4.core.DFTGrid"]], "build() (psi4.core.dftgrid static method)": [[29, "psi4.core.DFTGrid.build"]], "dftensor (class in psi4.core)": [[30, "psi4.core.DFTensor"]], "idfmo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Idfmo"]], "imo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Imo"]], "qmo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qmo"]], "qoo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qoo"]], "qov() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qov"]], "qso() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qso"]], "qvv() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qvv"]], "dgbmv() (in module psi4.core)": [[31, "psi4.core.DGBMV"]], "dgeev() (in module psi4.core)": [[32, "psi4.core.DGEEV"]], "dgemm() (in module psi4.core)": [[33, "psi4.core.DGEMM"]], "dgemv() (in module psi4.core)": [[34, "psi4.core.DGEMV"]], "dger() (in module psi4.core)": [[35, "psi4.core.DGER"]], "dgetrf() (in module psi4.core)": [[36, "psi4.core.DGETRF"]], "dgetri() (in module psi4.core)": [[37, "psi4.core.DGETRI"]], "dgetrs() (in module psi4.core)": [[38, "psi4.core.DGETRS"]], "dnrm2() (in module psi4.core)": [[39, "psi4.core.DNRM2"]], "dpotrf() (in module psi4.core)": [[40, "psi4.core.DPOTRF"]], "dpotri() (in module psi4.core)": [[41, "psi4.core.DPOTRI"]], "dpotrs() (in module psi4.core)": [[42, "psi4.core.DPOTRS"]], "drot() (in module psi4.core)": [[43, "psi4.core.DROT"]], "dsbmv() (in module psi4.core)": [[44, "psi4.core.DSBMV"]], "dscal() (in module psi4.core)": [[45, "psi4.core.DSCAL"]], "dswap() (in module psi4.core)": [[46, "psi4.core.DSWAP"]], "dsyev() (in module psi4.core)": [[47, "psi4.core.DSYEV"]], "dsymm() (in module psi4.core)": [[48, "psi4.core.DSYMM"]], "dsymv() (in module psi4.core)": [[49, "psi4.core.DSYMV"]], "dsyr() (in module psi4.core)": [[50, "psi4.core.DSYR"]], "dsyr2() (in module psi4.core)": [[51, "psi4.core.DSYR2"]], "dsyr2k() (in module psi4.core)": [[52, "psi4.core.DSYR2K"]], "dsyrk() (in module psi4.core)": [[53, "psi4.core.DSYRK"]], "dsysv() (in module psi4.core)": [[54, "psi4.core.DSYSV"]], "dtbmv() (in module psi4.core)": [[55, "psi4.core.DTBMV"]], "dtbsv() (in module psi4.core)": [[56, "psi4.core.DTBSV"]], "dtrmm() (in module psi4.core)": [[57, "psi4.core.DTRMM"]], "dtrmv() (in module psi4.core)": [[58, "psi4.core.DTRMV"]], "dtrsm() (in module psi4.core)": [[59, "psi4.core.DTRSM"]], "dtrsv() (in module psi4.core)": [[60, "psi4.core.DTRSV"]], "deriv (class in psi4.core)": [[61, "psi4.core.Deriv"]], "compute() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.compute"]], "compute_df() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.compute_df"]], "set_deriv_density_backtransformed() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_deriv_density_backtransformed"]], "set_ignore_reference() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_ignore_reference"]], "set_tpdm_presorted() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_tpdm_presorted"]], "correlated (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.Correlated"]], "default (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.Default"]], "derivcalctype (class in psi4.core)": [[62, "psi4.core.DerivCalcType"]], "name (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.name"]], "value (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.value"]], "ascending (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.Ascending"]], "descending (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.Descending"]], "diagonalizeorder (class in psi4.core)": [[63, "psi4.core.DiagonalizeOrder"]], "name (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.name"]], "value (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.value"]], "dimension (class in psi4.core)": [[64, "psi4.core.Dimension"]], "fill() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.fill"]], "from_list() (psi4.core.dimension class method)": [[64, "psi4.core.Dimension.from_list"]], "init() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.init"]], "max() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.max"]], "n() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.n"]], "name (psi4.core.dimension attribute)": [[64, "psi4.core.Dimension.name"]], "print_out() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.print_out"]], "sum() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.sum"]], "to_tuple() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.to_tuple"]], "zero() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.zero"]], "dipoleint 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method)": [[150, "psi4.core.Wavefunction.Db_subset"]], "fa() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa"]], "fa_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa_subset"]], "fb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb"]], "fb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb_subset"]], "h() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.H"]], "pcm_enabled() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.PCM_enabled"]], "s() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.S"]], "wavefunction (class in psi4.core)": [[150, "psi4.core.Wavefunction"]], "alpha_orbital_space() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.alpha_orbital_space"]], "aotoso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.aotoso"]], "array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variable"]], "array_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variables"]], "arrays() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.arrays"]], "atomic_point_charges() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.atomic_point_charges"]], "basis_projection() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basis_projection"]], "basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basisset"]], "beta_orbital_space() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.beta_orbital_space"]], "build() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.build"]], "c1_deep_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.c1_deep_copy"]], "compute_energy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.compute_energy"]], "compute_gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.compute_gradient"]], "compute_hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.compute_hessian"]], "deep_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.deep_copy"]], "del_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_array_variable"]], "del_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_potential_variable"]], "del_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_scalar_variable"]], "del_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_variable"]], "doccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.doccpi"]], "efzc() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.efzc"]], "energy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.energy"]], "epsilon_a() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_a"]], "epsilon_a_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_a_subset"]], "epsilon_b() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_b"]], "epsilon_b_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_b_subset"]], "esp_at_nuclei() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.esp_at_nuclei"]], "external_pot() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.external_pot"]], "force_occpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.force_occpi"]], "frequencies() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frequencies"]], "from_file() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.from_file"]], "frzcpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzcpi"]], "frzvpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzvpi"]], "get_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_array"]], "get_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_basisset"]], "get_density() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_density"]], "get_dipole_field_strength() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_dipole_field_strength"]], "get_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_print"]], "get_scratch_filename() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_scratch_filename"]], "get_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_variable"]], "gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.gradient"]], "has_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_array_variable"]], "has_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_potential_variable"]], "has_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_scalar_variable"]], "has_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_variable"]], "hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.hessian"]], "lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.lagrangian"]], "mintshelper() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mintshelper"]], "mo_extents() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mo_extents"]], "module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.module"]], "molecule() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.molecule"]], "nalpha() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalpha"]], "nalphapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalphapi"]], "name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.name"]], "nbeta() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbeta"]], "nbetapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbetapi"]], "nfrzc() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nfrzc"]], "nirrep() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nirrep"]], "nmo() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmo"]], "nmopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmopi"]], "no_occupations() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.no_occupations"]], "nso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nso"]], "nsopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nsopi"]], "options() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.options"]], "potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variable"]], "potential_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variables"]], "reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.reference_wavefunction"]], "same_a_b_dens() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_dens"]], "same_a_b_orbs() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_orbs"]], "scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variable"]], "scalar_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variables"]], "set_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array"]], "set_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array_variable"]], "set_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_basisset"]], "set_energy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_energy"]], "set_external_potential() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_external_potential"]], "set_gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_gradient"]], "set_hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_hessian"]], "set_lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_lagrangian"]], "set_module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_module"]], "set_name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_name"]], "set_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_potential_variable"]], "set_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_print"]], "set_reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_reference_wavefunction"]], "set_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_scalar_variable"]], "set_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_variable"]], "shallow_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.shallow_copy"]], "sobasisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.sobasisset"]], "soccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.soccpi"]], "to_file() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.to_file"]], "variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variable"]], "variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variables"]], "write_molden() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.write_molden"]], "write_nbo() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.write_nbo"]], "array_variable() (in module psi4.core)": [[151, "psi4.core.array_variable"]], "array_variables() (in module psi4.core)": [[152, "psi4.core.array_variables"]], "be_quiet() (in module psi4.core)": [[153, "psi4.core.be_quiet"]], "benchmark_blas1() (in module psi4.core)": [[154, "psi4.core.benchmark_blas1"]], "benchmark_blas2() (in module psi4.core)": [[155, "psi4.core.benchmark_blas2"]], "benchmark_blas3() (in module psi4.core)": [[156, "psi4.core.benchmark_blas3"]], "benchmark_disk() (in module psi4.core)": [[157, "psi4.core.benchmark_disk"]], "benchmark_integrals() (in module psi4.core)": [[158, "psi4.core.benchmark_integrals"]], "benchmark_math() (in module psi4.core)": [[159, "psi4.core.benchmark_math"]], "ccdensity() (in module psi4.core)": [[160, "psi4.core.ccdensity"]], "ccenergy() (in module psi4.core)": [[161, "psi4.core.ccenergy"]], "cceom() (in module psi4.core)": [[162, "psi4.core.cceom"]], "cchbar() (in module psi4.core)": [[163, "psi4.core.cchbar"]], "cclambda() (in module psi4.core)": [[164, "psi4.core.cclambda"]], "ccresponse() (in module psi4.core)": [[165, "psi4.core.ccresponse"]], "cctransort() (in module psi4.core)": [[166, "psi4.core.cctransort"]], "cctriples() (in module psi4.core)": [[167, "psi4.core.cctriples"]], "clean() (in module psi4.core)": [[168, "psi4.core.clean"]], "clean_options() (in module psi4.core)": [[169, "psi4.core.clean_options"]], "clean_timers() (in module psi4.core)": [[170, "psi4.core.clean_timers"]], "clean_variables() (in module psi4.core)": [[171, "psi4.core.clean_variables"]], "close_outfile() (in module psi4.core)": [[172, "psi4.core.close_outfile"]], "dct() (in module psi4.core)": [[173, "psi4.core.dct"]], "del_array_variable() (in module psi4.core)": [[174, "psi4.core.del_array_variable"]], "del_scalar_variable() (in module psi4.core)": [[175, "psi4.core.del_scalar_variable"]], "del_variable() (in module psi4.core)": [[176, "psi4.core.del_variable"]], "detci() (in module psi4.core)": [[177, "psi4.core.detci"]], "dfmp2() (in module psi4.core)": [[178, "psi4.core.dfmp2"]], "dfocc() (in module psi4.core)": [[179, "psi4.core.dfocc"]], "dlpno() (in module psi4.core)": [[180, "psi4.core.dlpno"]], "dmrg() (in module psi4.core)": [[181, "psi4.core.dmrg"]], "doublet() (in module psi4.core)": [[182, "psi4.core.doublet"]], "axpy_matrix() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.axpy_matrix"]], "coldim() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.coldim"]], "dpdbuf4 (class in psi4.core)": [[183, "psi4.core.dpdbuf4"]], "rowdim() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.rowdim"]], "zero() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.zero"]], "axpy_matrix() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.axpy_matrix"]], "coldim() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.coldim"]], "dpdfile2 (class in psi4.core)": [[184, "psi4.core.dpdfile2"]], "rowdim() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.rowdim"]], "zero() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.zero"]], "dummy_einsums() (in module psi4.core)": [[185, "psi4.core.dummy_einsums"]], "fcidump_tei_helper() (in module psi4.core)": [[186, "psi4.core.fcidump_tei_helper"]], "finalize() (in module psi4.core)": [[187, "psi4.core.finalize"]], "flush_outfile() (in module psi4.core)": [[188, "psi4.core.flush_outfile"]], "fnocc() (in module psi4.core)": [[189, "psi4.core.fnocc"]], "get_active_molecule() (in module psi4.core)": [[190, "psi4.core.get_active_molecule"]], "get_array_variable() (in module psi4.core)": [[191, "psi4.core.get_array_variable"]], "get_array_variables() (in module psi4.core)": [[192, "psi4.core.get_array_variables"]], "psidatadir": [[193, "index-0"], [243, "index-0"], [1706, "index-3"], [1706, "index-8"], [1706, "index-9"], [1736, "envvar-PSIDATADIR"], [1736, "index-10"], [1736, "index-13"], [1736, "index-8"], [1796, "index-2"], [1796, "index-3"]], "get_datadir() (in module psi4.core)": [[193, "psi4.core.get_datadir"]], "get_global_option() (in module psi4.core)": [[194, "psi4.core.get_global_option"]], "get_global_option_list() (in module psi4.core)": [[195, "psi4.core.get_global_option_list"]], "get_local_option() (in module psi4.core)": [[196, "psi4.core.get_local_option"]], "get_memory() (in module psi4.core)": [[197, "psi4.core.get_memory"]], "get_num_threads() (in module psi4.core)": [[198, "psi4.core.get_num_threads"]], "get_option() (in module psi4.core)": [[199, "psi4.core.get_option"]], "get_options() (in module psi4.core)": [[200, "psi4.core.get_options"]], "get_output_file() (in module psi4.core)": [[201, "psi4.core.get_output_file"]], "get_variable() (in module psi4.core)": [[202, "psi4.core.get_variable"]], "get_variables() (in module psi4.core)": [[203, "psi4.core.get_variables"]], "get_writer_file_prefix() (in module psi4.core)": [[204, "psi4.core.get_writer_file_prefix"]], "git_version() (in module psi4.core)": [[205, "psi4.core.git_version"]], "has_array_variable() (in module psi4.core)": [[206, "psi4.core.has_array_variable"]], "has_global_option_changed() (in module psi4.core)": [[207, "psi4.core.has_global_option_changed"]], "has_local_option_changed() (in module psi4.core)": [[208, "psi4.core.has_local_option_changed"]], "has_option_changed() (in module psi4.core)": [[209, "psi4.core.has_option_changed"]], "has_scalar_variable() (in module psi4.core)": [[210, "psi4.core.has_scalar_variable"]], "has_variable() (in module psi4.core)": [[211, "psi4.core.has_variable"]], "initialize() (in module psi4.core)": [[212, "psi4.core.initialize"]], "mcscf() (in module psi4.core)": [[213, "psi4.core.mcscf"]], "mrcc_generate_input() (in module psi4.core)": [[214, "psi4.core.mrcc_generate_input"]], "mrcc_load_densities() (in module psi4.core)": [[215, "psi4.core.mrcc_load_densities"]], "occ() (in module psi4.core)": [[216, "psi4.core.occ"]], "option_exists_in_module() (in module psi4.core)": [[217, "psi4.core.option_exists_in_module"]], "options_to_python() (in module psi4.core)": [[218, "psi4.core.options_to_python"]], "outfile_name() (in module psi4.core)": [[219, "psi4.core.outfile_name"]], "plugin() (in module psi4.core)": [[220, "psi4.core.plugin"]], "plugin_close() (in module psi4.core)": [[221, "psi4.core.plugin_close"]], "plugin_close_all() (in module psi4.core)": [[222, "psi4.core.plugin_close_all"]], "plugin_load() (in module psi4.core)": [[223, "psi4.core.plugin_load"]], "prepare_options_for_module() (in module psi4.core)": [[224, "psi4.core.prepare_options_for_module"]], "print_global_options() (in module psi4.core)": [[225, "psi4.core.print_global_options"]], "print_options() (in module psi4.core)": [[226, "psi4.core.print_options"]], "print_out() (in module psi4.core)": [[227, "psi4.core.print_out"]], "print_variables() (in module psi4.core)": [[228, "psi4.core.print_variables"]], "psi_top_srcdir() (in module psi4.core)": [[229, "psi4.core.psi_top_srcdir"]], "psimrcc() (in module psi4.core)": [[230, "psi4.core.psimrcc"]], "psio_entry (class in psi4.core)": [[231, "psi4.core.psio_entry"]], "reopen_outfile() (in module psi4.core)": [[232, "psi4.core.reopen_outfile"]], "revoke_global_option_changed() (in module psi4.core)": [[233, "psi4.core.revoke_global_option_changed"]], "revoke_local_option_changed() (in module psi4.core)": [[234, "psi4.core.revoke_local_option_changed"]], "sapt() (in module psi4.core)": [[235, "psi4.core.sapt"]], "scalar_variable() (in module psi4.core)": [[236, "psi4.core.scalar_variable"]], "scalar_variables() (in module psi4.core)": [[237, "psi4.core.scalar_variables"]], "scatter() (in module psi4.core)": [[238, "psi4.core.scatter"]], "scfgrad() (in module psi4.core)": [[239, "psi4.core.scfgrad"]], "scfhess() (in module psi4.core)": [[240, "psi4.core.scfhess"]], "set_active_molecule() (in module psi4.core)": [[241, "psi4.core.set_active_molecule"]], "set_array_variable() (in module psi4.core)": [[242, "psi4.core.set_array_variable"]], "set_datadir() (in module psi4.core)": [[243, "psi4.core.set_datadir"]], "set_global_option() (in module psi4.core)": [[244, "psi4.core.set_global_option"]], "set_global_option_python() (in module psi4.core)": [[245, "psi4.core.set_global_option_python"]], "set_local_option() (in module psi4.core)": [[246, "psi4.core.set_local_option"]], "set_local_option_python() (in module psi4.core)": [[247, "psi4.core.set_local_option_python"]], "set_memory_bytes() (in module psi4.core)": [[248, "psi4.core.set_memory_bytes"]], "set_num_threads() (in module psi4.core)": [[249, "psi4.core.set_num_threads"]], "set_output_file() (in module psi4.core)": [[250, "psi4.core.set_output_file"]], "set_psi_file_prefix() (in module psi4.core)": [[251, "psi4.core.set_psi_file_prefix"]], "set_scalar_variable() (in module psi4.core)": [[252, "psi4.core.set_scalar_variable"]], "set_variable() (in module psi4.core)": [[253, "psi4.core.set_variable"]], "test_matrix_dpd_interface() (in module psi4.core)": [[254, "psi4.core.test_matrix_dpd_interface"]], "timer_off() (in module psi4.core)": [[255, "psi4.core.timer_off"]], "timer_on() (in module psi4.core)": [[256, "psi4.core.timer_on"]], "triplet() (in module psi4.core)": [[257, "psi4.core.triplet"]], "tstart() (in module psi4.core)": [[258, "psi4.core.tstart"]], "tstop() (in module psi4.core)": [[259, "psi4.core.tstop"]], "variable() (in module psi4.core)": [[260, "psi4.core.variable"]], "variables() (in module psi4.core)": [[261, "psi4.core.variables"]], "version() (in module psi4.core)": [[262, "psi4.core.version"]], "basis (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.basis"]], "compute() (psi4.driver.atomiccomputer method)": [[263, "psi4.driver.AtomicComputer.compute"]], "computed (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.computed"]], "driver (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.driver"]], "get_results() (psi4.driver.atomiccomputer method)": [[263, "psi4.driver.AtomicComputer.get_results"]], "keywords (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.keywords"]], "method (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.method"]], "molecule (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.molecule"]], "owner_group (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.owner_group"]], "plan() (psi4.driver.atomiccomputer method)": [[263, "psi4.driver.AtomicComputer.plan"]], "priority (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.priority"]], "protocols (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.protocols"]], "result (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.result"]], "result_id (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.result_id"]], "set_basis() (psi4.driver.atomiccomputer class method)": [[263, "psi4.driver.AtomicComputer.set_basis"]], "set_keywords() (psi4.driver.atomiccomputer class method)": [[263, "psi4.driver.AtomicComputer.set_keywords"]], "set_method() (psi4.driver.atomiccomputer class method)": [[263, "psi4.driver.AtomicComputer.set_method"]], "tag (psi4.driver.atomiccomputer attribute)": [[263, "psi4.driver.AtomicComputer.tag"]], "convergenceerror": [[264, "psi4.driver.ConvergenceError"]], "iteration (psi4.driver.convergenceerror attribute)": [[264, "psi4.driver.ConvergenceError.iteration"]], "message (psi4.driver.convergenceerror attribute)": [[264, "psi4.driver.ConvergenceError.message"]], "empiricaldispersion (class in psi4.driver)": [[265, "psi4.driver.EmpiricalDispersion"]], "compute_energy() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.compute_energy"]], "compute_gradient() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.compute_gradient"]], "compute_hessian() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.compute_hessian"]], "dashcoeff_supplement (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashcoeff_supplement"]], "dashlevel (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashlevel"]], "dashlevel_citation (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashlevel_citation"]], "dashparams (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashparams"]], "dashparams_citation (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashparams_citation"]], "description (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.description"]], "disp (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.disp"]], "engine (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.engine"]], "fctldash (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.fctldash"]], "ordered_params (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.ordered_params"]], "print_out() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.print_out"]], "managedmethoderror": [[266, "psi4.driver.ManagedMethodError"]], "message (psi4.driver.managedmethoderror attribute)": [[266, "psi4.driver.ManagedMethodError.message"]], "stats (psi4.driver.managedmethoderror attribute)": [[266, "psi4.driver.ManagedMethodError.stats"]], "missingmethoderror": [[267, "psi4.driver.MissingMethodError"]], "message (psi4.driver.missingmethoderror attribute)": [[267, "psi4.driver.MissingMethodError.message"]], "optimizationconvergenceerror": [[268, "psi4.driver.OptimizationConvergenceError"]], "iteration (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.iteration"]], "message (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.message"]], "wfn (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.wfn"]], "parsingerror": [[269, "psi4.driver.ParsingError"]], "pasturerequirederror": [[270, "psi4.driver.PastureRequiredError"]], "psiexception": [[271, "psi4.driver.PsiException"]], "qmmm (class in psi4.driver)": [[272, "psi4.driver.QMMM"]], "qmmmbohr (class in psi4.driver)": [[273, "psi4.driver.QMMMbohr"]], "addchargeangstrom() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addChargeAngstrom"]], "addchargebohr() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addChargeBohr"]], "adddiffuse() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addDiffuse"]], "populateextern() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.populateExtern"]], "scfconvergenceerror": [[274, "psi4.driver.SCFConvergenceError"]], "d_conv (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.d_conv"]], "e_conv (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.e_conv"]], "iteration (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.iteration"]], "message (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.message"]], "wfn (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.wfn"]], "tdscfconvergenceerror": [[275, "psi4.driver.TDSCFConvergenceError"]], "iteration (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.iteration"]], "message (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.message"]], "stats (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.stats"]], "wfn (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.wfn"]], "what (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.what"]], "testcomparisonerror": [[276, "psi4.driver.TestComparisonError"]], "message (psi4.driver.testcomparisonerror attribute)": [[276, "psi4.driver.TestComparisonError.message"]], "upgradehelper": [[277, "psi4.driver.UpgradeHelper"]], "validationerror": [[278, "psi4.driver.ValidationError"]], "message (psi4.driver.validationerror attribute)": [[278, "psi4.driver.ValidationError.message"]], "activate() (in module psi4.driver)": [[279, "psi4.driver.activate"]], "banner() (in module psi4.driver)": [[280, "psi4.driver.banner"]], "basis_helper() (in module psi4.driver)": [[281, "psi4.driver.basis_helper"]], "cbs()": [[282, "index-0"], [1708, "index-0"], [1708, "index-1"], [1708, "index-2"], [1708, "index-3"], [1709, "index-0"]], "cbs() (in module psi4.driver)": [[282, "psi4.driver.cbs"]], "compare_fchkfiles() (in module psi4.driver)": [[283, "psi4.driver.compare_fchkfiles"]], "compare_fcidumps() (in module psi4.driver)": [[284, "psi4.driver.compare_fcidumps"]], "compare_moldenfiles() (in module psi4.driver)": [[285, "psi4.driver.compare_moldenfiles"]], "copy_file_from_scratch() (in module psi4.driver)": [[286, "psi4.driver.copy_file_from_scratch"]], "copy_file_to_scratch() (in module psi4.driver)": [[287, "psi4.driver.copy_file_to_scratch"]], "create_plugin() (in module psi4.driver)": [[288, "psi4.driver.create_plugin"]], "cubeprop() (in module psi4.driver)": [[289, "psi4.driver.cubeprop"]], "docs_table_link() (in module psi4.driver)": [[290, "psi4.driver.docs_table_link"]], "dynamic_variable_bind() (in module psi4.driver)": [[291, "psi4.driver.dynamic_variable_bind"]], "energies_from_fcidump() (in module psi4.driver)": [[292, "psi4.driver.energies_from_fcidump"]], "energy() (in module psi4.driver)": [[293, "psi4.driver.energy"]], "fchk() (in module psi4.driver)": [[294, "psi4.driver.fchk"]], "fcidump() (in module psi4.driver)": [[295, "psi4.driver.fcidump"]], "fcidump_from_file() (in module psi4.driver)": [[296, "psi4.driver.fcidump_from_file"]], "find_approximate_string_matches() (in module psi4.driver)": [[297, "psi4.driver.find_approximate_string_matches"]], "freq() (in module psi4.driver)": [[298, "psi4.driver.freq"]], "frequencies() (in module psi4.driver)": [[299, "psi4.driver.frequencies"]], "frequency() (in module psi4.driver)": [[300, "psi4.driver.frequency"]], "gdma() (in module psi4.driver)": [[301, "psi4.driver.gdma"]], "geometry() (in module psi4.driver)": [[302, "psi4.driver.geometry"]], "get_memory() (in module psi4.driver)": [[303, "psi4.driver.get_memory"]], "gradient() (in module psi4.driver)": [[304, "psi4.driver.gradient"]], "hessian() (in module psi4.driver)": [[305, "psi4.driver.hessian"]], "ipi_broker() (in module psi4.driver)": [[306, "psi4.driver.ipi_broker"]], "levenshtein() (in module psi4.driver)": [[307, "psi4.driver.levenshtein"]], "libint2_configuration() (in module psi4.driver)": [[308, "psi4.driver.libint2_configuration"]], "libint2_print_out() (in module psi4.driver)": [[309, "psi4.driver.libint2_print_out"]], "mdi_run() (in module psi4.driver)": [[310, "psi4.driver.mdi_run"]], "message_box() (in module psi4.driver)": [[311, "psi4.driver.message_box"]], "molden() (in module psi4.driver)": [[312, "psi4.driver.molden"]], "molecule_get_attr() (in module psi4.driver)": [[313, "psi4.driver.molecule_get_attr"]], "molecule_set_attr() (in module psi4.driver)": [[314, "psi4.driver.molecule_set_attr"]], "oeprop() (in module psi4.driver)": [[315, "psi4.driver.oeprop"]], "opt() (in module psi4.driver)": [[316, "psi4.driver.opt"]], "optimize() (in module psi4.driver)": [[317, "psi4.driver.optimize"]], "optimize_geometric() (in module psi4.driver)": [[318, "psi4.driver.optimize_geometric"]], "diis (class in psi4.driver.p4util)": [[319, "psi4.driver.p4util.DIIS"]], "add() (psi4.driver.p4util.diis method)": [[319, "psi4.driver.p4util.DIIS.add"]], "extrapolate() (psi4.driver.p4util.diis method)": [[319, "psi4.driver.p4util.DIIS.extrapolate"]], "gaussian (class in psi4.driver.p4util)": [[320, "psi4.driver.p4util.Gaussian"]], "lineshape() (psi4.driver.p4util.gaussian method)": [[320, "psi4.driver.p4util.Gaussian.lineshape"]], "maximum() (psi4.driver.p4util.gaussian method)": [[320, "psi4.driver.p4util.Gaussian.maximum"]], "inpsight (class in psi4.driver.p4util)": [[321, "psi4.driver.p4util.InPsight"]], "atoms (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.atoms"]], "azimuth (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.azimuth"]], "bohr_per_ang (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bohr_per_ang"]], "bond_width (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bond_width"]], "bonding_alpha (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bonding_alpha"]], "bonds (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bonds"]], "colors (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.colors"]], "defines (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.defines"]], "elevation (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.elevation"]], "height (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.height"]], "light (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.light"]], "light_color (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.light_color"]], "location (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.location"]], "look_at (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.look_at"]], "position_camera() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.position_camera"]], "radial_scale (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.radial_scale"]], "radii (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.radii"]], "right (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.right"]], "save_density() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.save_density"]], "save_molecule() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.save_molecule"]], "set_camera() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_camera"]], "set_color() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_color"]], "set_define() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_define"]], "set_radius() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_radius"]], "set_size() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_size"]], "set_view() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_view"]], "sky (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.sky"]], "up (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.up"]], "update_geometry() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.update_geometry"]], "width (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.width"]], "zoom (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.zoom"]], "lineshape (class in psi4.driver.p4util)": [[322, "psi4.driver.p4util.Lineshape"]], "domain (psi4.driver.p4util.lineshape attribute)": [[322, "psi4.driver.p4util.Lineshape.domain"]], "gamma (psi4.driver.p4util.lineshape attribute)": [[322, "psi4.driver.p4util.Lineshape.gamma"]], "lineshape() (psi4.driver.p4util.lineshape method)": [[322, "psi4.driver.p4util.Lineshape.lineshape"]], "maximum() (psi4.driver.p4util.lineshape method)": [[322, "psi4.driver.p4util.Lineshape.maximum"]], "lorentzian (class in psi4.driver.p4util)": [[323, "psi4.driver.p4util.Lorentzian"]], "lineshape() (psi4.driver.p4util.lorentzian method)": [[323, "psi4.driver.p4util.Lorentzian.lineshape"]], "maximum() (psi4.driver.p4util.lorentzian method)": [[323, "psi4.driver.p4util.Lorentzian.maximum"]], "optionstate (class in psi4.driver.p4util)": [[324, "psi4.driver.p4util.OptionState"]], "restore() (psi4.driver.p4util.optionstate method)": [[324, "psi4.driver.p4util.OptionState.restore"]], "optionsstate (class in psi4.driver.p4util)": [[325, "psi4.driver.p4util.OptionsState"]], "add_option() (psi4.driver.p4util.optionsstate method)": [[325, "psi4.driver.p4util.OptionsState.add_option"]], "restore() (psi4.driver.p4util.optionsstate method)": [[325, "psi4.driver.p4util.OptionsState.restore"]], "optionsstatecm() (in module psi4.driver.p4util)": [[326, "psi4.driver.p4util.OptionsStateCM"]], "solverengine (class in psi4.driver.p4util)": [[327, "psi4.driver.p4util.SolverEngine"]], "compute_products() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.compute_products"]], "new_vector() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.new_vector"]], "precondition() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.precondition"]], "residue() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.residue"]], "vector_axpy() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_axpy"]], "vector_copy() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_copy"]], "vector_dot() (psi4.driver.p4util.solverengine static method)": [[327, "psi4.driver.p4util.SolverEngine.vector_dot"]], "vector_scale() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_scale"]], "all_casings() (in module psi4.driver.p4util)": [[328, "psi4.driver.p4util.all_casings"]], "array_to_matrix() (in module psi4.driver.p4util)": [[329, "psi4.driver.p4util.array_to_matrix"]], "banner() (in module psi4.driver.p4util)": [[330, "psi4.driver.p4util.banner"]], "basis_helper() (in module psi4.driver.p4util)": [[331, "psi4.driver.p4util.basis_helper"]], "block_diagonal_array() (in module psi4.driver.p4util)": [[332, "psi4.driver.p4util.block_diagonal_array"]], "cg_solver() (in module psi4.driver.p4util)": [[333, "psi4.driver.p4util.cg_solver"]], "compare_fchkfiles() (in module psi4.driver.p4util)": [[334, "psi4.driver.p4util.compare_fchkfiles"]], "compare_fcidumps() (in module psi4.driver.p4util)": [[335, "psi4.driver.p4util.compare_fcidumps"]], "compare_moldenfiles() (in module psi4.driver.p4util)": [[336, "psi4.driver.p4util.compare_moldenfiles"]], "copy_file_from_scratch() (in module psi4.driver.p4util)": [[337, "psi4.driver.p4util.copy_file_from_scratch"]], "copy_file_to_scratch() (in module psi4.driver.p4util)": [[338, "psi4.driver.p4util.copy_file_to_scratch"]], "cubeprop() (in module psi4.driver.p4util)": [[339, "psi4.driver.p4util.cubeprop"]], "davidson_solver() (in module psi4.driver.p4util)": [[340, "psi4.driver.p4util.davidson_solver"]], "docs_table_link() (in module psi4.driver.p4util)": [[341, "psi4.driver.p4util.docs_table_link"]], "drop_duplicates() (in module psi4.driver.p4util)": [[342, "psi4.driver.p4util.drop_duplicates"]], "energies_from_fcidump() (in module psi4.driver.p4util)": [[343, "psi4.driver.p4util.energies_from_fcidump"]], "expand_psivars() (in module psi4.driver.p4util)": [[344, "psi4.driver.p4util.expand_psivars"]], "fcidump() (in module psi4.driver.p4util)": [[345, "psi4.driver.p4util.fcidump"]], "fcidump_from_file() (in module psi4.driver.p4util)": [[346, "psi4.driver.p4util.fcidump_from_file"]], "find_approximate_string_matches() (in module psi4.driver.p4util)": [[347, "psi4.driver.p4util.find_approximate_string_matches"]], "format_molecule_for_input() (in module psi4.driver.p4util)": [[348, "psi4.driver.p4util.format_molecule_for_input"]], "format_options_for_input() (in module psi4.driver.p4util)": [[349, "psi4.driver.p4util.format_options_for_input"]], "free_atom_volumes() (in module psi4.driver.p4util)": [[350, "psi4.driver.p4util.free_atom_volumes"]], "get_memory() (in module psi4.driver.p4util)": [[351, "psi4.driver.p4util.get_memory"]], "get_psifile() (in module psi4.driver.p4util)": [[352, "psi4.driver.p4util.get_psifile"]], "getattr_ignorecase() (in module psi4.driver.p4util)": [[353, "psi4.driver.p4util.getattr_ignorecase"]], "hamiltonian_solver() (in module psi4.driver.p4util)": [[354, "psi4.driver.p4util.hamiltonian_solver"]], "hold_options_state() (in module psi4.driver.p4util)": [[355, "psi4.driver.p4util.hold_options_state"]], "import_ignorecase() (in module psi4.driver.p4util)": [[356, "psi4.driver.p4util.import_ignorecase"]], "kwargs_lower() (in module psi4.driver.p4util)": [[357, "psi4.driver.p4util.kwargs_lower"]], "levenshtein() (in module psi4.driver.p4util)": [[358, "psi4.driver.p4util.levenshtein"]], "libint2_configuration() (in module psi4.driver.p4util)": [[359, "psi4.driver.p4util.libint2_configuration"]], "libint2_print_out() (in module psi4.driver.p4util)": [[360, "psi4.driver.p4util.libint2_print_out"]], "mat2arr() (in module psi4.driver.p4util)": [[361, "psi4.driver.p4util.mat2arr"]], "message_box() (in module psi4.driver.p4util)": [[362, "psi4.driver.p4util.message_box"]], "oeprop() (in module psi4.driver.p4util)": [[363, "psi4.driver.p4util.oeprop"]], "pcm_helper() (in module psi4.driver.p4util)": [[364, "psi4.driver.p4util.pcm_helper"]], "plump_qcvar() (in module psi4.driver.p4util)": [[365, "psi4.driver.p4util.plump_qcvar"]], "prefactor_ecd() (in module psi4.driver.p4util)": [[366, "psi4.driver.p4util.prefactor_ecd"]], "prefactor_opa() (in module psi4.driver.p4util)": [[367, "psi4.driver.p4util.prefactor_opa"]], "prepare_options_for_modules() (in module psi4.driver.p4util)": [[368, "psi4.driver.p4util.prepare_options_for_modules"]], "prepare_options_for_set_options() (in module psi4.driver.p4util)": [[369, "psi4.driver.p4util.prepare_options_for_set_options"]], "provenance_stamp() (in module psi4.driver.p4util)": [[370, "psi4.driver.p4util.provenance_stamp"]], "sanitize_method() (in module psi4.driver.p4util)": [[371, "psi4.driver.p4util.sanitize_method"]], "set_memory() (in module psi4.driver.p4util)": [[372, "psi4.driver.p4util.set_memory"]], "set_module_options() (in module psi4.driver.p4util)": [[373, "psi4.driver.p4util.set_module_options"]], "set_options() (in module psi4.driver.p4util)": [[374, "psi4.driver.p4util.set_options"]], "spectrum() (in module psi4.driver.p4util)": [[375, "psi4.driver.p4util.spectrum"]], "state_to_atomicinput() (in module psi4.driver.p4util)": [[376, "psi4.driver.p4util.state_to_atomicinput"]], "pcm_helper() (in module psi4.driver)": [[377, "psi4.driver.pcm_helper"]], "process_input() (in module psi4.driver)": [[378, "psi4.driver.process_input"]], "prop() (in module psi4.driver)": [[379, "psi4.driver.prop"]], "properties() (in module psi4.driver)": [[380, "psi4.driver.properties"]], "compare_vibinfos() (in module psi4.driver.qcdb.vib)": [[381, "psi4.driver.qcdb.vib.compare_vibinfos"]], "filter_nonvib() (in module psi4.driver.qcdb.vib)": [[382, "psi4.driver.qcdb.vib.filter_nonvib"]], "filter_omega_to_real() (in module psi4.driver.qcdb.vib)": [[383, "psi4.driver.qcdb.vib.filter_omega_to_real"]], "harmonic_analysis() (in module psi4.driver.qcdb.vib)": [[384, "psi4.driver.qcdb.vib.harmonic_analysis"]], "hessian_symmetrize() (in module psi4.driver.qcdb.vib)": [[385, "psi4.driver.qcdb.vib.hessian_symmetrize"]], "print_molden_vibs() (in module psi4.driver.qcdb.vib)": [[386, "psi4.driver.qcdb.vib.print_molden_vibs"]], "print_vibs() (in module psi4.driver.qcdb.vib)": [[387, "psi4.driver.qcdb.vib.print_vibs"]], "thermo() (in module psi4.driver.qcdb.vib)": [[388, "psi4.driver.qcdb.vib.thermo"]], "sanitize_method() (in module psi4.driver)": [[389, "psi4.driver.sanitize_method"]], "sanitize_name() (in module psi4.driver)": [[390, "psi4.driver.sanitize_name"]], "scf_helper() (in module psi4.driver)": [[391, "psi4.driver.scf_helper"]], "scf_wavefunction_factory() (in module psi4.driver)": [[392, "psi4.driver.scf_wavefunction_factory"]], "set_memory() (in module psi4.driver)": [[393, "psi4.driver.set_memory"]], "set_module_options() (in module psi4.driver)": [[394, "psi4.driver.set_module_options"]], "set_options() (in module psi4.driver)": [[395, "psi4.driver.set_options"]], "tdscf() (in module psi4.driver)": [[396, 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"term-ANALYZE-CCRESPONSE"]], "ao_basis (ccdensity)": [[1671, "term-AO_BASIS-CCDENSITY"]], "ao_basis (ccenergy)": [[1671, "term-AO_BASIS-CCENERGY"]], "ao_basis (cclambda)": [[1671, "term-AO_BASIS-CCLAMBDA"]], "ao_basis (cctransort)": [[1671, "term-AO_BASIS-CCTRANSORT"]], "ao_basis (dct)": [[1671, "term-AO_BASIS-DCT"]], "auxiliary_bond_factor (optking)": [[1671, "term-AUXILIARY_BOND_FACTOR-OPTKING"]], "avg_states (detci)": [[1671, "term-AVG_STATES-DETCI"]], "avg_weights (detci)": [[1671, "term-AVG_WEIGHTS-DETCI"]], "a_ras3_max (detci)": [[1671, "term-A_RAS3_MAX-DETCI"]], "basis (dfmp2)": [[1671, "term-BASIS-DFMP2"]], "basis (mints)": [[1671, "term-BASIS-MINTS"]], "basis (sapt)": [[1671, "term-BASIS-SAPT"]], "basis (scf)": [[1671, "term-BASIS-SCF"]], "basis_guess (scf)": [[1671, "term-BASIS_GUESS-SCF"]], "basis_relativistic (globals)": [[1671, "term-BASIS_RELATIVISTIC-GLOBALS"]], "bccd_maxiter (ccenergy)": [[1671, "term-BCCD_MAXITER-CCENERGY"]], "bench (globals)": [[1671, 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"term-CFOUR_RELAX_DENS-CFOUR"]], "cfour_restart_cc (cfour)": [[1671, "term-CFOUR_RESTART_CC-CFOUR"]], "cfour_res_raman (cfour)": [[1671, "term-CFOUR_RES_RAMAN-CFOUR"]], "cfour_rot_evec (cfour)": [[1671, "term-CFOUR_ROT_EVEC-CFOUR"]], "cfour_save_ints (cfour)": [[1671, "term-CFOUR_SAVE_INTS-CFOUR"]], "cfour_scale_on (cfour)": [[1671, "term-CFOUR_SCALE_ON-CFOUR"]], "cfour_scf_conv (cfour)": [[1671, "term-CFOUR_SCF_CONV-CFOUR"]], "cfour_scf_damping (cfour)": [[1671, "term-CFOUR_SCF_DAMPING-CFOUR"]], "cfour_scf_exporder (cfour)": [[1671, "term-CFOUR_SCF_EXPORDER-CFOUR"]], "cfour_scf_expstart (cfour)": [[1671, "term-CFOUR_SCF_EXPSTART-CFOUR"]], "cfour_scf_extrapolation (cfour)": [[1671, "term-CFOUR_SCF_EXTRAPOLATION-CFOUR"]], "cfour_scf_maxcyc (cfour)": [[1671, "term-CFOUR_SCF_MAXCYC-CFOUR"]], "cfour_sd_field (cfour)": [[1671, "term-CFOUR_SD_FIELD-CFOUR"]], "cfour_spherical (cfour)": [[1671, "term-CFOUR_SPHERICAL-CFOUR"]], "cfour_spinrotation (cfour)": [[1671, "term-CFOUR_SPINROTATION-CFOUR"]], "cfour_spin_flip (cfour)": [[1671, "term-CFOUR_SPIN_FLIP-CFOUR"]], "cfour_spin_orbit (cfour)": [[1671, "term-CFOUR_SPIN_ORBIT-CFOUR"]], "cfour_spin_scal (cfour)": [[1671, "term-CFOUR_SPIN_SCAL-CFOUR"]], "cfour_subgroup (cfour)": [[1671, "term-CFOUR_SUBGROUP-CFOUR"]], "cfour_symmetry (cfour)": [[1671, "term-CFOUR_SYMMETRY-CFOUR"]], "cfour_sym_check (cfour)": [[1671, "term-CFOUR_SYM_CHECK-CFOUR"]], "cfour_t3_extrapol (cfour)": [[1671, "term-CFOUR_T3_EXTRAPOL-CFOUR"]], "cfour_tamp_sum (cfour)": [[1671, "term-CFOUR_TAMP_SUM-CFOUR"]], "cfour_thermochemistry (cfour)": [[1671, "term-CFOUR_THERMOCHEMISTRY-CFOUR"]], "cfour_trans_inv (cfour)": [[1671, "term-CFOUR_TRANS_INV-CFOUR"]], "cfour_treat_pert (cfour)": [[1671, "term-CFOUR_TREAT_PERT-CFOUR"]], "cfour_uij_threshold (cfour)": [[1671, "term-CFOUR_UIJ_THRESHOLD-CFOUR"]], "cfour_units (cfour)": [[1671, "term-CFOUR_UNITS-CFOUR"]], "cfour_update_hessian (cfour)": [[1671, "term-CFOUR_UPDATE_HESSIAN-CFOUR"]], "cfour_vibration (cfour)": [[1671, "term-CFOUR_VIBRATION-CFOUR"]], "cfour_vtran (cfour)": [[1671, "term-CFOUR_VTRAN-CFOUR"]], "cfour_xfield (cfour)": [[1671, "term-CFOUR_XFIELD-CFOUR"]], "cfour_xform_tol (cfour)": [[1671, "term-CFOUR_XFORM_TOL-CFOUR"]], "cfour_yfield (cfour)": [[1671, "term-CFOUR_YFIELD-CFOUR"]], "cfour_zfield (cfour)": [[1671, "term-CFOUR_ZFIELD-CFOUR"]], "cholesky (dfocc)": [[1671, "term-CHOLESKY-DFOCC"]], "cholesky_tolerance (dfocc)": [[1671, "term-CHOLESKY_TOLERANCE-DFOCC"]], "cholesky_tolerance (fnocc)": [[1671, "term-CHOLESKY_TOLERANCE-FNOCC"]], "cholesky_tolerance (scf)": [[1671, "term-CHOLESKY_TOLERANCE-SCF"]], "ciblks_print (detci)": [[1671, "term-CIBLKS_PRINT-DETCI"]], "ci_diis (mcscf)": [[1671, "term-CI_DIIS-MCSCF"]], "ci_file_start (detci)": [[1671, "term-CI_FILE_START-DETCI"]], "ci_maxiter (detci)": [[1671, "term-CI_MAXITER-DETCI"]], "ci_num_threads (detci)": [[1671, "term-CI_NUM_THREADS-DETCI"]], "ci_type (globals)": [[1671, "term-CI_TYPE-GLOBALS"]], "collapse_size (detci)": [[1671, "term-COLLAPSE_SIZE-DETCI"]], "collapse_with_last (cceom)": [[1671, "term-COLLAPSE_WITH_LAST-CCEOM"]], "collapse_with_last_cc3 (cceom)": [[1671, "term-COLLAPSE_WITH_LAST_CC3-CCEOM"]], "complex_tolerance (cceom)": [[1671, "term-COMPLEX_TOLERANCE-CCEOM"]], "compute_mp4_triples (fnocc)": [[1671, "term-COMPUTE_MP4_TRIPLES-FNOCC"]], "compute_triples (fnocc)": [[1671, "term-COMPUTE_TRIPLES-FNOCC"]], "comput_s2 (dfocc)": [[1671, "term-COMPUT_S2-DFOCC"]], "consecutive_backsteps (optking)": [[1671, "term-CONSECUTIVE_BACKSTEPS-OPTKING"]], "corr_ansatz (psimrcc)": [[1671, "term-CORR_ANSATZ-PSIMRCC"]], "corr_ccsd_t (psimrcc)": [[1671, "term-CORR_CCSD_T-PSIMRCC"]], "corr_charge (psimrcc)": [[1671, "term-CORR_CHARGE-PSIMRCC"]], "corr_multp (psimrcc)": [[1671, "term-CORR_MULTP-PSIMRCC"]], "corr_wfn (psimrcc)": [[1671, "term-CORR_WFN-PSIMRCC"]], "cosx_basis_tolerance (scf)": [[1671, "term-COSX_BASIS_TOLERANCE-SCF"]], "cosx_density_tolerance (scf)": [[1671, "term-COSX_DENSITY_TOLERANCE-SCF"]], "cosx_ints_tolerance (scf)": [[1671, "term-COSX_INTS_TOLERANCE-SCF"]], "cosx_maxiter_final (scf)": [[1671, "term-COSX_MAXITER_FINAL-SCF"]], "cosx_overlap_fitting (scf)": [[1671, "term-COSX_OVERLAP_FITTING-SCF"]], "cosx_pruning_scheme (scf)": [[1671, "term-COSX_PRUNING_SCHEME-SCF"]], "cosx_radial_points_final (scf)": [[1671, "term-COSX_RADIAL_POINTS_FINAL-SCF"]], "cosx_radial_points_initial (scf)": [[1671, "term-COSX_RADIAL_POINTS_INITIAL-SCF"]], "cosx_spherical_points_final (scf)": [[1671, "term-COSX_SPHERICAL_POINTS_FINAL-SCF"]], "cosx_spherical_points_initial (scf)": [[1671, "term-COSX_SPHERICAL_POINTS_INITIAL-SCF"]], "coupled_induction (sapt)": [[1671, "term-COUPLED_INDUCTION-SAPT"]], "coupling (psimrcc)": [[1671, "term-COUPLING-PSIMRCC"]], "coupling_terms (psimrcc)": [[1671, "term-COUPLING_TERMS-PSIMRCC"]], "covalent_connect (optking)": [[1671, "term-COVALENT_CONNECT-OPTKING"]], "cphf_mem_safety_factor (cphf)": [[1671, "term-CPHF_MEM_SAFETY_FACTOR-CPHF"]], "cphf_tasks (cphf)": [[1671, "term-CPHF_TASKS-CPHF"]], "cubeprop_basis_functions (globals)": [[1671, "term-CUBEPROP_BASIS_FUNCTIONS-GLOBALS"]], "cubeprop_filepath (globals)": [[1671, "term-CUBEPROP_FILEPATH-GLOBALS"]], "cubeprop_isocontour_threshold (globals)": [[1671, "term-CUBEPROP_ISOCONTOUR_THRESHOLD-GLOBALS"]], "cubeprop_orbitals (globals)": [[1671, "term-CUBEPROP_ORBITALS-GLOBALS"]], "cubeprop_tasks (globals)": [[1671, "term-CUBEPROP_TASKS-GLOBALS"]], "cubic_basis_tolerance (fisapt)": [[1671, "term-CUBIC_BASIS_TOLERANCE-FISAPT"]], "cubic_basis_tolerance (globals)": [[1671, "term-CUBIC_BASIS_TOLERANCE-GLOBALS"]], "cubic_block_max_points (fisapt)": [[1671, "term-CUBIC_BLOCK_MAX_POINTS-FISAPT"]], "cubic_block_max_points (globals)": [[1671, "term-CUBIC_BLOCK_MAX_POINTS-GLOBALS"]], "cubic_grid_overage (fisapt)": [[1671, "term-CUBIC_GRID_OVERAGE-FISAPT"]], "cubic_grid_overage (globals)": [[1671, "term-CUBIC_GRID_OVERAGE-GLOBALS"]], "cubic_grid_spacing (fisapt)": [[1671, "term-CUBIC_GRID_SPACING-FISAPT"]], "cubic_grid_spacing (globals)": [[1671, "term-CUBIC_GRID_SPACING-GLOBALS"]], "cutoff (dfocc)": [[1671, "term-CUTOFF-DFOCC"]], "cutoff (occ)": [[1671, "term-CUTOFF-OCC"]], "cutoff_amps_print (adc)": [[1671, "term-CUTOFF_AMPS_PRINT-ADC"]], "damping_convergence (scf)": [[1671, "term-DAMPING_CONVERGENCE-SCF"]], "damping_factor_induced (pe)": [[1671, "term-DAMPING_FACTOR_INDUCED-PE"]], "damping_factor_multipole (pe)": [[1671, "term-DAMPING_FACTOR_MULTIPOLE-PE"]], "damping_percentage (dct)": [[1671, "term-DAMPING_PERCENTAGE-DCT"]], "damping_percentage (psimrcc)": [[1671, "term-DAMPING_PERCENTAGE-PSIMRCC"]], "damping_percentage (scf)": [[1671, "term-DAMPING_PERCENTAGE-SCF"]], "damp_induced (pe)": [[1671, "term-DAMP_INDUCED-PE"]], "damp_multipole (pe)": [[1671, "term-DAMP_MULTIPOLE-PE"]], "dct_functional (dct)": [[1671, "term-DCT_FUNCTIONAL-DCT"]], "dct_guess (dct)": [[1671, "term-DCT_GUESS-DCT"]], "dct_type (dct)": [[1671, "term-DCT_TYPE-DCT"]], "ddx (globals)": [[1671, "term-DDX-GLOBALS"]], "ddx_diis_max_vecs (ddx)": [[1671, "term-DDX_DIIS_MAX_VECS-DDX"]], "ddx_eta (ddx)": [[1671, "term-DDX_ETA-DDX"]], "ddx_fmm (ddx)": [[1671, "term-DDX_FMM-DDX"]], "ddx_fmm_local_lmax (ddx)": [[1671, "term-DDX_FMM_LOCAL_LMAX-DDX"]], "ddx_fmm_multipole_lmax (ddx)": [[1671, "term-DDX_FMM_MULTIPOLE_LMAX-DDX"]], "ddx_incore (ddx)": [[1671, "term-DDX_INCORE-DDX"]], "ddx_lmax (ddx)": [[1671, "term-DDX_LMAX-DDX"]], "ddx_logfile (ddx)": [[1671, "term-DDX_LOGFILE-DDX"]], "ddx_maxiter (ddx)": [[1671, "term-DDX_MAXITER-DDX"]], "ddx_model (ddx)": [[1671, "term-DDX_MODEL-DDX"]], "ddx_n_lebedev (ddx)": [[1671, "term-DDX_N_LEBEDEV-DDX"]], "ddx_radii (ddx)": [[1671, "term-DDX_RADII-DDX"]], "ddx_radii_scaling (ddx)": [[1671, "term-DDX_RADII_SCALING-DDX"]], "ddx_radii_set (ddx)": [[1671, "term-DDX_RADII_SET-DDX"]], "ddx_shift (ddx)": [[1671, "term-DDX_SHIFT-DDX"]], "ddx_solute_radial_points (ddx)": [[1671, "term-DDX_SOLUTE_RADIAL_POINTS-DDX"]], "ddx_solute_spherical_points (ddx)": [[1671, "term-DDX_SOLUTE_SPHERICAL_POINTS-DDX"]], "ddx_solvation_convergence (ddx)": [[1671, "term-DDX_SOLVATION_CONVERGENCE-DDX"]], "ddx_solvent (ddx)": [[1671, "term-DDX_SOLVENT-DDX"]], "ddx_solvent_epsilon (ddx)": [[1671, "term-DDX_SOLVENT_EPSILON-DDX"]], "ddx_solvent_epsilon_optical (ddx)": [[1671, "term-DDX_SOLVENT_EPSILON_OPTICAL-DDX"]], "ddx_solvent_kappa (ddx)": [[1671, "term-DDX_SOLVENT_KAPPA-DDX"]], "debug (ccdensity)": [[1671, "term-DEBUG-CCDENSITY"]], "debug (cphf)": [[1671, "term-DEBUG-CPHF"]], "debug (globals)": [[1671, "term-DEBUG-GLOBALS"]], "delete_tei (cctransort)": [[1671, "term-DELETE_TEI-CCTRANSORT"]], "denominator_algorithm (sapt)": [[1671, "term-DENOMINATOR_ALGORITHM-SAPT"]], "denominator_delta (sapt)": [[1671, "term-DENOMINATOR_DELTA-SAPT"]], "dertype (efp)": [[1671, "term-DERTYPE-EFP"]], "dertype (globals)": [[1671, "term-DERTYPE-GLOBALS"]], "detci_freeze_core (detci)": [[1671, "term-DETCI_FREEZE_CORE-DETCI"]], "dfcc (fnocc)": [[1671, "term-DFCC-FNOCC"]], "dfmp2_mem_factor (dfmp2)": [[1671, "term-DFMP2_MEM_FACTOR-DFMP2"]], "dfmp2_p2_tolerance (dfmp2)": [[1671, "term-DFMP2_P2_TOLERANCE-DFMP2"]], "dfmp2_p_tolerance (dfmp2)": [[1671, "term-DFMP2_P_TOLERANCE-DFMP2"]], "dft_alpha (scf)": [[1671, "term-DFT_ALPHA-SCF"]], "dft_alpha_c (scf)": [[1671, "term-DFT_ALPHA_C-SCF"]], "dft_basis_tolerance (scf)": [[1671, "term-DFT_BASIS_TOLERANCE-SCF"]], "dft_block_max_points (scf)": [[1671, "term-DFT_BLOCK_MAX_POINTS-SCF"]], "dft_block_max_radius (scf)": [[1671, "term-DFT_BLOCK_MAX_RADIUS-SCF"]], "dft_block_min_points (scf)": [[1671, "term-DFT_BLOCK_MIN_POINTS-SCF"]], "dft_block_scheme (scf)": [[1671, "term-DFT_BLOCK_SCHEME-SCF"]], "dft_bs_radius_alpha (scf)": [[1671, "term-DFT_BS_RADIUS_ALPHA-SCF"]], "dft_density_tolerance (scf)": [[1671, "term-DFT_DENSITY_TOLERANCE-SCF"]], "dft_dispersion_parameters (scf)": [[1671, "term-DFT_DISPERSION_PARAMETERS-SCF"]], "dft_grac_alpha 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[[1671, "term-SAPT_MEM_SAFETY-SAPT"]], "sapt_quiet (sapt)": [[1671, "term-SAPT_QUIET-SAPT"]], "save_jk (scf)": [[1671, "term-SAVE_JK-SCF"]], "save_optimization (optking)": [[1671, "term-SAVE_OPTIMIZATION-OPTKING"]], "save_uhf_nos (scf)": [[1671, "term-SAVE_UHF_NOS-SCF"]], "scf_initial_accelerator (scf)": [[1671, "term-SCF_INITIAL_ACCELERATOR-SCF"]], "scf_initial_finish_diis_transition (scf)": [[1671, "term-SCF_INITIAL_FINISH_DIIS_TRANSITION-SCF"]], "scf_initial_start_diis_transition (scf)": [[1671, "term-SCF_INITIAL_START_DIIS_TRANSITION-SCF"]], "scf_mem_safety_factor (scf)": [[1671, "term-SCF_MEM_SAFETY_FACTOR-SCF"]], "scf_properties (scf)": [[1671, "term-SCF_PROPERTIES-SCF"]], "scf_subtype (scf)": [[1671, "term-SCF_SUBTYPE-SCF"]], "scf_type (cphf)": [[1671, "term-SCF_TYPE-CPHF"]], "scf_type (globals)": [[1671, "term-SCF_TYPE-GLOBALS"]], "schmidt_add_residual_tolerance (cceom)": [[1671, "term-SCHMIDT_ADD_RESIDUAL_TOLERANCE-CCEOM"]], "screening (globals)": [[1671, "term-SCREENING-GLOBALS"]], "scsn_mp2 (ccenergy)": [[1671, "term-SCSN_MP2-CCENERGY"]], "scs_ccsd (ccenergy)": [[1671, "term-SCS_CCSD-CCENERGY"]], "scs_ccsd (fnocc)": [[1671, "term-SCS_CCSD-FNOCC"]], "scs_cepa (fnocc)": [[1671, "term-SCS_CEPA-FNOCC"]], "scs_mp2 (ccenergy)": [[1671, "term-SCS_MP2-CCENERGY"]], "scs_mp2 (fnocc)": [[1671, "term-SCS_MP2-FNOCC"]], "scs_type (dfocc)": [[1671, "term-SCS_TYPE-DFOCC"]], "scs_type (occ)": [[1671, "term-SCS_TYPE-OCC"]], "sekino (cclambda)": [[1671, "term-SEKINO-CCLAMBDA"]], "sekino (ccresponse)": [[1671, "term-SEKINO-CCRESPONSE"]], "semicanonical (ccenergy)": [[1671, "term-SEMICANONICAL-CCENERGY"]], "semicanonical (cceom)": [[1671, "term-SEMICANONICAL-CCEOM"]], "semicanonical (cctransort)": [[1671, "term-SEMICANONICAL-CCTRANSORT"]], "semicanonical (cctriples)": [[1671, "term-SEMICANONICAL-CCTRIPLES"]], "sf_restrict (detci)": [[1671, "term-SF_RESTRICT-DETCI"]], "sigma_overlap (detci)": [[1671, "term-SIGMA_OVERLAP-DETCI"]], "singles_print (cceom)": [[1671, "term-SINGLES_PRINT-CCEOM"]], "small_cutoff (psimrcc)": [[1671, "term-SMALL_CUTOFF-PSIMRCC"]], "socc (globals)": [[1671, "term-SOCC-GLOBALS"]], "socc (mcscf)": [[1671, "term-SOCC-MCSCF"]], "solver_convergence (cphf)": [[1671, "term-SOLVER_CONVERGENCE-CPHF"]], "solver_convergence (scf)": [[1671, "term-SOLVER_CONVERGENCE-SCF"]], "solver_maxiter (cphf)": [[1671, "term-SOLVER_MAXITER-CPHF"]], "solver_maxiter (scf)": [[1671, "term-SOLVER_MAXITER-SCF"]], "solver_n_guess (cphf)": [[1671, "term-SOLVER_N_GUESS-CPHF"]], "solver_n_guess (scf)": [[1671, "term-SOLVER_N_GUESS-SCF"]], "solver_n_root (scf)": [[1671, "term-SOLVER_N_ROOT-SCF"]], "solver_precondition (cphf)": [[1671, "term-SOLVER_PRECONDITION-CPHF"]], "solver_roots_per_irrep (scf)": [[1671, "term-SOLVER_ROOTS_PER_IRREP-SCF"]], "soscf (scf)": [[1671, "term-SOSCF-SCF"]], "soscf_conv (scf)": [[1671, "term-SOSCF_CONV-SCF"]], "soscf_max_iter (scf)": [[1671, "term-SOSCF_MAX_ITER-SCF"]], "soscf_min_iter (scf)": [[1671, "term-SOSCF_MIN_ITER-SCF"]], "soscf_print (scf)": [[1671, "term-SOSCF_PRINT-SCF"]], "soscf_start_convergence (scf)": [[1671, "term-SOSCF_START_CONVERGENCE-SCF"]], "sos_type (dfocc)": [[1671, "term-SOS_TYPE-DFOCC"]], "sos_type (occ)": [[1671, "term-SOS_TYPE-OCC"]], "spin_scale_type (occ)": [[1671, "term-SPIN_SCALE_TYPE-OCC"]], "ssapt0_scale (fisapt)": [[1671, "term-SSAPT0_SCALE-FISAPT"]], "ss_e_convergence (cceom)": [[1671, "term-SS_E_CONVERGENCE-CCEOM"]], "ss_r_convergence (cceom)": [[1671, "term-SS_R_CONVERGENCE-CCEOM"]], "ss_scale (occ)": [[1671, "term-SS_SCALE-OCC"]], "ss_skip_diag (cceom)": [[1671, "term-SS_SKIP_DIAG-CCEOM"]], "ss_vecs_per_root (cceom)": [[1671, "term-SS_VECS_PER_ROOT-CCEOM"]], "stability_add_vectors (dct)": [[1671, "term-STABILITY_ADD_VECTORS-DCT"]], "stability_analysis (scf)": [[1671, "term-STABILITY_ANALYSIS-SCF"]], "stability_augment_space_tol (dct)": [[1671, "term-STABILITY_AUGMENT_SPACE_TOL-DCT"]], "stability_check (dct)": [[1671, "term-STABILITY_CHECK-DCT"]], "stability_convergence (dct)": [[1671, "term-STABILITY_CONVERGENCE-DCT"]], "stability_max_space_size (dct)": [[1671, "term-STABILITY_MAX_SPACE_SIZE-DCT"]], "stability_n_eigenvalues (dct)": [[1671, "term-STABILITY_N_EIGENVALUES-DCT"]], "stability_n_guess_vectors (dct)": [[1671, "term-STABILITY_N_GUESS_VECTORS-DCT"]], "step_type (optking)": [[1671, "term-STEP_TYPE-OPTKING"]], "summation_fields (pe)": [[1671, "term-SUMMATION_FIELDS-PE"]], "symmetrize (occ)": [[1671, "term-SYMMETRIZE-OCC"]], "s_cholesky_tolerance (scf)": [[1671, "term-S_CHOLESKY_TOLERANCE-SCF"]], "s_cut (dlpno)": [[1671, "term-S_CUT-DLPNO"]], "s_orthogonalization (scf)": [[1671, "term-S_ORTHOGONALIZATION-SCF"]], "s_tolerance (scf)": [[1671, "term-S_TOLERANCE-SCF"]], "t (thermo)": [[1671, "term-T-THERMO"]], "t2_coupled (ccenergy)": [[1671, "term-T2_COUPLED-CCENERGY"]], "t3_ws_incore (ccenergy)": [[1671, "term-T3_WS_INCORE-CCENERGY"]], "t3_ws_incore (cceom)": [[1671, "term-T3_WS_INCORE-CCEOM"]], "tdm (detci)": [[1671, "term-TDM-DETCI"]], "tdscf_coeff_cutoff (scf)": [[1671, "term-TDSCF_COEFF_CUTOFF-SCF"]], "tdscf_guess (scf)": [[1671, "term-TDSCF_GUESS-SCF"]], "tdscf_maxiter (scf)": [[1671, "term-TDSCF_MAXITER-SCF"]], "tdscf_print (scf)": [[1671, "term-TDSCF_PRINT-SCF"]], "tdscf_r_convergence (scf)": [[1671, "term-TDSCF_R_CONVERGENCE-SCF"]], "tdscf_states (scf)": [[1671, "term-TDSCF_STATES-SCF"]], "tdscf_tda (scf)": [[1671, "term-TDSCF_TDA-SCF"]], "tdscf_tdm_print (scf)": [[1671, "term-TDSCF_TDM_PRINT-SCF"]], "tdscf_triplets (scf)": [[1671, "term-TDSCF_TRIPLETS-SCF"]], "test_b (optking)": [[1671, "term-TEST_B-OPTKING"]], "test_derivative_b (optking)": [[1671, "term-TEST_DERIVATIVE_B-OPTKING"]], "theta_points (scf)": [[1671, "term-THETA_POINTS-SCF"]], "thickness (scf)": [[1671, "term-THICKNESS-SCF"]], "three_particle (dct)": [[1671, "term-THREE_PARTICLE-DCT"]], "tikhonow_max (psimrcc)": [[1671, "term-TIKHONOW_MAX-PSIMRCC"]], "tikhonow_omega (dct)": [[1671, "term-TIKHONOW_OMEGA-DCT"]], "tikhonow_omega (psimrcc)": [[1671, "term-TIKHONOW_OMEGA-PSIMRCC"]], "tikhonow_triples (psimrcc)": [[1671, "term-TIKHONOW_TRIPLES-PSIMRCC"]], "tile_sz (scf)": [[1671, "term-TILE_SZ-SCF"]], "tpdm (detci)": [[1671, "term-TPDM-DETCI"]], "tpdm_abcd_type (occ)": [[1671, "term-TPDM_ABCD_TYPE-OCC"]], "translate_psi4 (cfour)": [[1671, "term-TRANSLATE_PSI4-CFOUR"]], "tree_expansion_order (pe)": [[1671, "term-TREE_EXPANSION_ORDER-PE"]], "tree_theta (pe)": [[1671, "term-TREE_THETA-PE"]], "triples_algorithm (psimrcc)": [[1671, "term-TRIPLES_ALGORITHM-PSIMRCC"]], "triples_diis (psimrcc)": [[1671, "term-TRIPLES_DIIS-PSIMRCC"]], "triples_iabc_type (dfocc)": [[1671, "term-TRIPLES_IABC_TYPE-DFOCC"]], "triples_low_memory (fnocc)": [[1671, "term-TRIPLES_LOW_MEMORY-FNOCC"]], "turn_on_actv (mcscf)": [[1671, "term-TURN_ON_ACTV-MCSCF"]], "t_amps (cchbar)": [[1671, "term-T_AMPS-CCHBAR"]], "t_cut_clmo (dlpno)": [[1671, "term-T_CUT_CLMO-DLPNO"]], "t_cut_cpao (dlpno)": [[1671, "term-T_CUT_CPAO-DLPNO"]], "t_cut_do (dlpno)": [[1671, "term-T_CUT_DO-DLPNO"]], "t_cut_do_ij (dlpno)": [[1671, "term-T_CUT_DO_IJ-DLPNO"]], "t_cut_do_pre (dlpno)": [[1671, "term-T_CUT_DO_PRE-DLPNO"]], "t_cut_mkn (dlpno)": [[1671, "term-T_CUT_MKN-DLPNO"]], "t_cut_pno (dlpno)": [[1671, "term-T_CUT_PNO-DLPNO"]], "t_cut_pre (dlpno)": [[1671, "term-T_CUT_PRE-DLPNO"]], "uhf_noons (scf)": [[1671, "term-UHF_NOONS-SCF"]], "update (detci)": [[1671, "term-UPDATE-DETCI"]], "use_df_ints (fnocc)": [[1671, "term-USE_DF_INTS-FNOCC"]], "use_spin_sym (psimrcc)": [[1671, "term-USE_SPIN_SYM-PSIMRCC"]], "use_spin_symmetry (psimrcc)": [[1671, "term-USE_SPIN_SYMMETRY-PSIMRCC"]], "val_ex_level (detci)": [[1671, "term-VAL_EX_LEVEL-DETCI"]], "vecs_cc3 (cceom)": [[1671, "term-VECS_CC3-CCEOM"]], "vecs_per_root (cceom)": [[1671, "term-VECS_PER_ROOT-CCEOM"]], "wabei_lowdisk (cchbar)": [[1671, "term-WABEI_LOWDISK-CCHBAR"]], "wcombine (scf)": [[1671, "term-WCOMBINE-SCF"]], "wfn (ccdensity)": [[1671, "term-WFN-CCDENSITY"]], "wfn (ccenergy)": [[1671, "term-WFN-CCENERGY"]], "wfn (cceom)": [[1671, "term-WFN-CCEOM"]], "wfn (cchbar)": [[1671, "term-WFN-CCHBAR"]], "wfn (cclambda)": [[1671, "term-WFN-CCLAMBDA"]], "wfn (ccresponse)": [[1671, "term-WFN-CCRESPONSE"]], "wfn (cctransort)": [[1671, "term-WFN-CCTRANSORT"]], "wfn (cctriples)": [[1671, "term-WFN-CCTRIPLES"]], "wfn (detci)": [[1671, "term-WFN-DETCI"]], "wfn (globals)": [[1671, "term-WFN-GLOBALS"]], "wfn (scf)": [[1671, "term-WFN-SCF"]], "wfn_sym (mcscf)": [[1671, "term-WFN_SYM-MCSCF"]], "wfn_sym (psimrcc)": [[1671, "term-WFN_SYM-PSIMRCC"]], "wfn_type (dfocc)": [[1671, "term-WFN_TYPE-DFOCC"]], "wfn_type (occ)": [[1671, "term-WFN_TYPE-OCC"]], "writer_file_label (globals)": [[1671, "term-WRITER_FILE_LABEL-GLOBALS"]], "write_nos (ccdensity)": [[1671, "term-WRITE_NOS-CCDENSITY"]], "write_opt_history (optking)": [[1671, "term-WRITE_OPT_HISTORY-OPTKING"]], "write_opt_result (optking)": [[1671, "term-WRITE_OPT_RESULT-OPTKING"]], "write_trajectory (optking)": [[1671, "term-WRITE_TRAJECTORY-OPTKING"]], "xi (ccdensity)": [[1671, "term-XI-CCDENSITY"]], "xi_connect (ccdensity)": [[1671, "term-XI_CONNECT-CCDENSITY"]], "zero_internal_amps (psimrcc)": [[1671, "term-ZERO_INTERNAL_AMPS-PSIMRCC"]], "zeta (ccdensity)": [[1671, "term-ZETA-CCDENSITY"]], "zeta (cclambda)": [[1671, "term-ZETA-CCLAMBDA"]], "physconst": [[1673, "index-0"]], "psioh": [[1675, "index-0"]], "adding new": [[1698, "index-3"], [1751, "index-1"], [1803, "index-0"], [1804, "index-0"]], "auxiliary": [[1698, "index-2"]], "available by family": [[1698, "index-0"], [1701, "index-0"]], "basis set": [[1698, "index-0"], [1698, "index-1"], [1698, "index-2"], [1698, "index-3"], [1699, "index-0"], [1700, "index-0"], [1701, "index-0"], [1708, "index-0"], [1708, "index-3"]], "multiple within molecule": [[1698, "index-1"]], "available by element": [[1699, "index-0"]], "default auxiliary": [[1700, "index-0"]], "brianqc_enable": [[1703, "envvar-BRIANQC_ENABLE"], [1703, "index-4"]], "brianqc_install_path": [[1703, "envvar-BRIANQC_INSTALL_PATH"], [1703, "index-2"], [1703, "index-3"]], "brianqc_sdk_install": [[1703, "envvar-BRIANQC_SDK_INSTALL"], [1703, "index-1"]], "brianqc": [[1703, "index-0"]], "conda_prefix": [[1706, "index-20"], [1706, "index-22"], [1736, "envvar-CONDA_PREFIX"]], "craype_link_type": [[1706, "envvar-CRAYPE_LINK_TYPE"]], "cray_add_rpath": [[1706, "envvar-CRAY_ADD_RPATH"]], "host": [[1706, "index-21"], [1706, "index-23"], [1736, "envvar-HOST"]], "math_root": [[1706, "envvar-MATH_ROOT"]], "mkl_root": [[1706, "envvar-MKL_ROOT"]], "psi_scratch": [[1706, "index-27"], [1716, "index-1"], [1716, "index-2"], [1716, "index-4"], [1716, "index-8"], [1736, "envvar-PSI_SCRATCH"], [1736, "index-1"], [1736, "index-12"], [1736, "index-15"], [1736, "index-19"], [1736, "index-2"], [1736, "index-3"], [1736, "index-5"]], "compiling": [[1706, "index-0"]], "installing": [[1706, "index-0"]], "prerequisites": [[1706, "index-0"]], "_get_default_xtpl() (in module psi4.driver.driver_cbs)": [[1708, "psi4.driver.driver_cbs._get_default_xtpl"]], "allen_focal_point() (in module psi4.driver.aliases)": [[1708, "psi4.driver.aliases.allen_focal_point"]], "basis (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.basis"]], "build_tasks() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.build_tasks"]], "cbsrec (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.cbsrec"]], "complete_basis_set()": [[1708, "index-0"]], "compute() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.compute"]], "compute_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.compute_list"]], "corl_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.corl_xtpl_helgaker_2"]], "delta correction": [[1708, "index-0"]], "driver (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.driver"]], "extrapolation": [[1708, "index-3"]], "extrapolation schemes": [[1708, "index-3"]], "get_psi_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.get_psi_results"]], "get_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.get_results"]], "keywords": [[1708, "index-0"], [1720, "index-0"], [1729, "index-0"], [1734, "index-0"], [1741, "index-0"], [1763, "index-1"], [1769, "index-0"], [1795, "index-0"], [1801, "index-2"], [1802, "index-2"]], "keywords (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.keywords"]], "metadata (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.metadata"]], "metameta (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.metameta"]], "method (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.method"]], "molecule (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.molecule"]], "output": [[1708, "index-2"], [1720, "index-3"], [1771, "index-4"], [1806, "index-5"], [1812, "index-1"]], "plan() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.plan"]], "register_composite_function() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.register_composite_function"]], "register_xtpl_function() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.register_xtpl_function"]], "results_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.results_list"]], "scf_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_2"]], "scf_xtpl_helgaker_3() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_3"]], "scf_xtpl_karton_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_karton_2"]], "scf_xtpl_truhlar_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_truhlar_2"]], "set_molecule() (psi4.driver.driver_cbs.compositecomputer class method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.set_molecule"]], "setting": [[1708, "index-0"], [1720, "index-0"], [1729, "index-0"], [1734, "index-0"], [1741, "index-0"], [1763, "index-1"], [1769, "index-0"], [1795, "index-0"], [1801, "index-2"], [1802, "index-2"]], "sherrill_gold_standard() (in module psi4.driver.aliases)": [[1708, "psi4.driver.aliases.sherrill_gold_standard"]], "task_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.task_list"]], "trove (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.trove"]], "verbose (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.verbose"]], "xtpl_highest_1() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.xtpl_highest_1"]], "cc": [[1710, "index-0"]], "cc, coupled cluster": [[1710, "index-0"]], "cfour": [[1711, "index-0"]], "run_cfour() (in module psi4.driver.procrouting.interface_cfour)": [[1711, "psi4.driver.procrouting.interface_cfour.run_cfour"]], "chemps2": [[1714, "index-0"]], "cppe": [[1717, "index-0"]], "pe": [[1717, "index-0"], [1717, "index-1"]], "using pe": [[1717, "index-1"]], "cube": [[1718, "index-0"]], "montage": [[1718, "envvar-MONTAGE"], [1718, "index-2"]], "vmdpath": [[1718, "envvar-VMDPATH"], [1718, "index-1"]], "cubeprop": [[1718, "index-0"]], "visualization": [[1718, "index-0"], [1760, "index-0"]], "available": [[1720, "index-4"]], "database()": [[1720, "index-0"], [1720, "index-3"], [1720, "index-4"], [1804, "index-0"]], "database() (in module psi4.driver.wrapper_database)": [[1720, "psi4.driver.wrapper_database.database"]], "db()": [[1720, "index-0"]], "dct": [[1721, "index-0"]], "cosmo": [[1722, "index-0"]], "pcm": [[1722, "index-0"], [1772, "index-0"], [1772, "index-1"]], "continuum solvation": [[1722, "index-0"], [1772, "index-0"]], "ddx": [[1722, "index-0"]], "ci": [[1723, "index-0"], [1723, "index-1"], [1723, "index-2"], [1723, "index-3"], [1723, "index-4"], [1723, "index-5"], [1758, "index-2"]], "arbitrary-order coupled-cluster theory": [[1723, "index-5"]], "arbitrary-order perturbation theory": [[1723, "index-4"]], "basic-keywords": [[1723, "index-2"], [1740, "index-2"]], "spin multiplicities of higher roots": [[1723, "index-3"]], "df-mp2": [[1724, "index-0"], [1724, "index-1"]], "mp2": [[1724, "index-0"]], "omp_nested": [[1724, "index-2"], [1724, "index-3"], [1736, "envvar-OMP_NESTED"]], "density-fitting": [[1724, "index-0"], [1740, "index-1"]], "dft": [[1725, "index-0"], [1726, "index-0"], [1753, "index-0"]], "available functionals": [[1726, "index-0"]], "dftd3": [[1727, "index-0"]], "dftd4": [[1727, "index-0"]], "empiricaldispersion (class in psi4.driver.procrouting.empirical_dispersion)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion"]], "dashcoeff_supplement (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashcoeff_supplement"]], "dashlevel (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel"]], "dashlevel_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel_citation"]], "dashparams (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams"]], "dashparams_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams_citation"]], "description (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.description"]], "disp (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.disp"]], "engine (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.engine"]], "fctldash (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.fctldash"]], "ordered_params (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.ordered_params"]], "run_dftd3() (in module qcdb.molecule)": [[1727, "qcdb.Molecule.run_dftd3"]], "run_dftd4() (in module qcdb.molecule)": [[1727, "qcdb.Molecule.run_dftd4"]], "dftnl": [[1728, "index-0"]], "anharmonicity()": [[1729, "index-0"]], "anharmonicity() (in module psi4.driver.diatomic)": [[1729, "psi4.driver.diatomic.anharmonicity"]], "dkh": [[1730, "index-0"]], "dlpno-mp2": [[1731, "index-0"], [1731, "index-1"]], "libecpint": [[1733, "index-0"]], "ecpint": [[1733, "index-0"]], "energy()": [[1734, "index-0"]], "single-point": [[1734, "index-0"]], "erd": [[1735, "index-0"]], "--append": [[1736, "cmdoption-psi4-a"]], "--help": [[1736, "cmdoption-psi4-h"]], "--inplace": [[1736, "cmdoption-psi4-inplace"]], "--input": [[1736, "cmdoption-psi4-i"]], "--loglevel": [[1736, "cmdoption-psi4-loglevel"]], "--memory": [[1736, "cmdoption-psi4-memory"]], "--messy": [[1736, "cmdoption-psi4-m"]], "--module": [[1736, "cmdoption-psi4-module"]], "--nthread": [[1736, "cmdoption-psi4-n"]], "--output": [[1736, "cmdoption-psi4-o"]], "--psiapi-path": [[1736, "cmdoption-psi4-psiapi-path"]], "--psidatadir": [[1736, "cmdoption-psi4-l"]], "--qcschema": [[1736, "cmdoption-psi4-qcschema"]], "--schema": [[1736, "cmdoption-psi4-qcschema"]], "--scratch": [[1736, "cmdoption-psi4-s"]], "--skip-preprocessor": [[1736, "cmdoption-psi4-k"]], "--test": [[1736, "cmdoption-psi4-t"]], "--verbose": [[1736, "cmdoption-psi4-v"]], "--version": [[1736, "cmdoption-psi4-V"]], "-v": [[1736, "cmdoption-psi4-V"], [1736, "cmdoption-psi4-v"]], "-a": [[1736, "cmdoption-psi4-a"]], "-h": [[1736, "cmdoption-psi4-h"]], "-i": [[1736, "cmdoption-psi4-i"]], "-k": [[1736, "cmdoption-psi4-k"]], "-l": [[1736, "cmdoption-psi4-l"]], "-m": [[1736, "cmdoption-psi4-m"]], "-n": [[1736, "cmdoption-psi4-n"]], "-o": [[1736, "cmdoption-psi4-o"]], "-s": [[1736, "cmdoption-psi4-s"]], "-t": [[1736, "cmdoption-psi4-t"]], "mkl_num_threads": [[1736, "envvar-MKL_NUM_THREADS"], [1736, "index-8"]], "pbs queueing system": [[1736, "index-9"]], "parallel operation": [[1736, "index-6"]], "psi4 command line option": [[1736, "cmdoption-psi4-V"], [1736, "cmdoption-psi4-a"], [1736, "cmdoption-psi4-h"], [1736, "cmdoption-psi4-i"], [1736, "cmdoption-psi4-inplace"], [1736, "cmdoption-psi4-k"], [1736, "cmdoption-psi4-l"], [1736, "cmdoption-psi4-loglevel"], [1736, "cmdoption-psi4-m"], [1736, "cmdoption-psi4-memory"], [1736, "cmdoption-psi4-module"], [1736, "cmdoption-psi4-n"], [1736, "cmdoption-psi4-o"], [1736, "cmdoption-psi4-psiapi-path"], [1736, "cmdoption-psi4-qcschema"], [1736, "cmdoption-psi4-s"], [1736, "cmdoption-psi4-t"], [1736, "cmdoption-psi4-v"]], "psi4rc": [[1736, "index-4"]], "psirc": [[1736, "index-4"]], "restart": [[1736, "index-0"]], "scratch files": [[1736, "index-0"]], "threading": [[1736, "index-6"], [1736, "index-9"]], "ipibroker (class in psi4.driver.ipi_broker)": [[1737, "psi4.driver.ipi_broker.IPIBroker"]], "molecule (class in psi4.driver.qcdb)": [[1737, "psi4.driver.qcdb.Molecule"]], "subtaskcomputers (in module psi4.driver.driver_nbody)": [[1737, "psi4.driver.driver_nbody.SubTaskComputers"]], "taskcomputers (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.TaskComputers"]], "auto_fragments() (in module psi4.driver.wrapper_autofrag)": [[1737, "psi4.driver.wrapper_autofrag.auto_fragments"]], "compute() (psi4.driver.task_base.basecomputer method)": [[1737, "psi4.driver.task_base.BaseComputer.compute"]], "expand_cbs_methods() (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.expand_cbs_methods"]], "frac_nuke() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.frac_nuke"]], "frac_traverse() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.frac_traverse"]], "ip_fitting() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.ip_fitting"]], "plan() (psi4.driver.task_base.basecomputer method)": [[1737, "psi4.driver.task_base.BaseComputer.plan"]], "process_input() (in module psi4.driver.inputparser)": [[1737, "psi4.driver.inputparser.process_input"]], "set_output_file() (in module psi4)": [[1737, "psi4.set_output_file"]], "task_planner() (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.task_planner"]], "fchk": [[1738, "index-0"]], "gaussian formatted checkpoint": [[1738, "index-0"]], "fisapt": [[1739, "index-0"]], "ccsd(t)": [[1740, "index-1"]], "cepa": [[1740, "index-1"]], "df-ccsd(t)": [[1740, "index-1"]], "fno-cc": [[1740, "index-0"]], "fno-ccsd(t)": [[1740, "index-1"]], "fno-mp4": [[1740, "index-1"]], "fno-qcisd(t)": [[1740, "index-1"]], "fnocc": [[1740, "index-2"], [1740, "index-3"]], "frozen natural orbitals": [[1740, "index-1"]], "frozen natural orbital coupled cluster": [[1740, "index-0"]], "lccsd": [[1740, "index-1"]], "mp4": [[1740, "index-1"]], "qcisd(t)": [[1740, "index-1"]], "advanced-keywords": [[1740, "index-3"]], "build_tasks() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.build_tasks"]], "compute() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.compute"]], "computer (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.computer"]], "driver (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.driver"]], "findifrec (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.findifrec"]], "freq()": [[1741, "index-0"]], "frequencies()": [[1741, "index-0"]], "frequency()": [[1741, "index-0"]], "frequency();": [[1741, "index-0"]], "function call": [[1741, "index-0"], [1769, "index-0"]], "get_psi_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_psi_results"]], "get_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_results"]], "hessian": [[1741, "index-0"]], "metameta (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.metameta"]], "method (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.method"]], "module": [[1741, "module-psi4.driver.qcdb.vib"], [1796, "module-psi4.core"], [1796, "module-psi4.driver"], [1796, "module-psi4.driver.p4util"]], "molecule (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.molecule"]], "plan() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.plan"]], "psi4.driver.qcdb.vib": [[1741, "module-psi4.driver.qcdb.vib"]], "set_driver() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_driver"]], "set_molecule() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_molecule"]], "task_list (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.task_list"]], "vibrational analysis": [[1741, "index-0"], [1812, "index-1"]], "collocation": [[1742, "index-0"]], "gau2grid": [[1742, "index-0"]], "gcp": [[1743, "index-0"]], "run_gcp() (in module qcdb.molecule)": [[1743, "qcdb.Molecule.run_gcp"]], "dma": [[1744, "index-0"]], "distributed multipole analysis": [[1744, "index-0"]], "gdma": [[1744, "index-0"]], "(at) correction energy": [[1745, "psivar-AT-CORRECTION-ENERGY"]], "(t) correction energy": [[1745, "psivar-0"]], "2-body pairwise dispersion correction analysis": [[1745, "psivar-2-BODY-PAIRWISE-DISPERSION-CORRECTION-ANALYSIS"]], "a-(t) correction energy": [[1745, "psivar-A-T-CORRECTION-ENERGY"]], "a-ccsd(t) correlation energy": [[1745, "psivar-A-CCSD-T-CORRELATION-ENERGY"]], "a-ccsd(t) total energy": [[1745, "psivar-A-CCSD-T-TOTAL-ENERGY"]], "aaa (t) correction energy": [[1745, "psivar-AAA-T-CORRECTION-ENERGY"]], "aab (t) correction energy": [[1745, "psivar-AAB-T-CORRECTION-ENERGY"]], "abb (t) correction energy": [[1745, "psivar-ABB-T-CORRECTION-ENERGY"]], "acpf correlation energy": [[1745, "psivar-ACPF-CORRELATION-ENERGY"]], "acpf dipole": [[1745, "psivar-ACPF-DIPOLE"]], "acpf doubles energy": [[1745, "psivar-ACPF-DOUBLES-ENERGY"]], "acpf opposite-spin correlation energy": [[1745, "psivar-ACPF-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "acpf quadrupole": [[1745, "psivar-ACPF-QUADRUPOLE"]], "acpf same-spin correlation energy": [[1745, "psivar-ACPF-SAME-SPIN-CORRELATION-ENERGY"]], "acpf singles energy": [[1745, "psivar-ACPF-SINGLES-ENERGY"]], "acpf total energy": [[1745, "psivar-ACPF-TOTAL-ENERGY"]], "adc iterations": [[1745, "psivar-ADC-ITERATIONS"]], "adc root 0 (in h) -> root n (in i) electric transition dipole moment (len)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN"]], "adc root 0 (in h) -> root n (in i) excitation energy": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY"]], "adc root 0 (in h) -> root n (in i) oscillator strength (len)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN"]], "adc root 0 (in h) -> root n (in i) oscillator strength (vel)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL"]], "adc root 0 (in h) -> root n (in i) rotatory strength (vel)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL"]], "adc root 0 (h) -> root n (i) electric transition dipole moment (len)": [[1745, "psivar-ADC-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN"]], "adc root 0 (h) -> root n (i) excitation energy": [[1745, "psivar-ADC-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY"]], "adc root 0 (h) -> root n (i) oscillator strength (len)": [[1745, "psivar-ADC-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN"]], "adc root 0 (h) -> root n (i) oscillator strength (vel)": [[1745, "psivar-ADC-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL"]], "adc root 0 (h) -> root n (i) rotatory strength (vel)": [[1745, "psivar-ADC-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL"]], "adc root 0 -> root n electric transition dipole moment (len)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN"]], "adc root 0 -> root n electric transition dipole moment (len) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION"]], "adc root 0 -> root n excitation energy": [[1745, "psivar-ADC-ROOT-0-ROOT-n-EXCITATION-ENERGY"]], "adc root 0 -> root n excitation energy - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION"]], "adc root 0 -> root n oscillator strength (len)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN"]], "adc root 0 -> root n oscillator strength (len) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION"]], "adc root 0 -> root n oscillator strength (vel)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL"]], "adc root 0 -> root n oscillator strength (vel) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION"]], "adc root 0 -> root n rotatory strength (vel)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL"]], "adc root 0 -> root n rotatory strength (vel) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION"]], "aqcc correlation energy": [[1745, "psivar-AQCC-CORRELATION-ENERGY"]], "aqcc dipole": [[1745, "psivar-AQCC-DIPOLE"]], "aqcc doubles energy": [[1745, "psivar-AQCC-DOUBLES-ENERGY"]], "aqcc opposite-spin correlation energy": [[1745, "psivar-AQCC-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "aqcc quadrupole": [[1745, "psivar-AQCC-QUADRUPOLE"]], "aqcc same-spin correlation energy": [[1745, "psivar-AQCC-SAME-SPIN-CORRELATION-ENERGY"]], "aqcc singles energy": [[1745, "psivar-AQCC-SINGLES-ENERGY"]], "aqcc total energy": [[1745, "psivar-AQCC-TOTAL-ENERGY"]], "bbb (t) correction energy": [[1745, "psivar-BBB-T-CORRECTION-ENERGY"]], "brueckner converged": [[1745, "psivar-BRUECKNER-CONVERGED"]], "cbs correlation energy": [[1745, "psivar-CBS-CORRELATION-ENERGY"]], "cbs number": [[1745, "psivar-CBS-NUMBER"]], "cbs reference energy": [[1745, "psivar-CBS-REFERENCE-ENERGY"]], "cbs total energy": [[1745, "psivar-CBS-TOTAL-ENERGY"]], "cc alpha-alpha pair energies": [[1745, "psivar-CC-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc alpha-beta pair energies": [[1745, "psivar-CC-ALPHA-BETA-PAIR-ENERGIES"]], "cc correlation energy": [[1745, "psivar-CC-CORRELATION-ENERGY"]], "cc correlation kinetic energy": [[1745, "psivar-CC-CORRELATION-KINETIC-ENERGY"]], "cc correlation potential energy": [[1745, "psivar-CC-CORRELATION-POTENTIAL-ENERGY"]], "cc correlation virial ratio": [[1745, "psivar-CC-CORRELATION-VIRIAL-RATIO"]], "cc d1 diagnostic": [[1745, "psivar-CC-D1-DIAGNOSTIC"]], "cc d2 diagnostic": [[1745, "psivar-CC-D2-DIAGNOSTIC"]], "cc dipole": [[1745, "psivar-CC-DIPOLE"]], "cc new d1 diagnostic": [[1745, "psivar-CC-NEW-D1-DIAGNOSTIC"]], "cc singlet pair energies": [[1745, "psivar-CC-SINGLET-PAIR-ENERGIES"]], "cc t1 diagnostic": [[1745, "psivar-CC-T1-DIAGNOSTIC"]], "cc total energy": [[1745, "psivar-CC-TOTAL-ENERGY"]], "cc triplet pair energies": [[1745, "psivar-CC-TRIPLET-PAIR-ENERGIES"]], "cc virial ratio": [[1745, "psivar-CC-VIRIAL-RATIO"]], "cc(n-1)(n) correlation energy": [[1745, "psivar-CC-n-1-n-CORRELATION-ENERGY"]], "cc(n-1)(n) total energy": [[1745, "psivar-CC-n-1-n-TOTAL-ENERGY"]], "cc(n-1)(n)_l correlation energy": [[1745, "psivar-CC-n-1-n-_L-CORRELATION-ENERGY"]], "cc(n-1)(n)_l total energy": [[1745, "psivar-CC-n-1-n-_L-TOTAL-ENERGY"]], "cc2 alpha-alpha pair energies": [[1745, "psivar-CC2-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc2 alpha-beta pair energies": [[1745, "psivar-CC2-ALPHA-BETA-PAIR-ENERGIES"]], "cc2 correlation energy": [[1745, "psivar-CC2-CORRELATION-ENERGY"]], "cc2 dipole polarizability @ xnm": [[1745, "psivar-CC2-DIPOLE-POLARIZABILITY-xNM"]], "cc2 dipole polarizability tensor @ xnm": [[1745, "psivar-CC2-DIPOLE-POLARIZABILITY-TENSOR-xNM"]], "cc2 quadrupole polarizability @ xnm": [[1745, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-xNM"]], "cc2 quadrupole polarizability tensor @ xnm": [[1745, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM"]], "cc2 rotation (len) origin-dependence @ xnm": [[1745, "psivar-CC2-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM"]], "cc2 singlet pair energies": [[1745, "psivar-CC2-SINGLET-PAIR-ENERGIES"]], "cc2 specific rotation (len) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-LEN-xNM"]], "cc2 specific rotation (mvg) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-MVG-xNM"]], "cc2 specific rotation (vel) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-VEL-xNM"]], "cc2 total energy": [[1745, "psivar-CC2-TOTAL-ENERGY"]], "cc2 triplet pair energies": [[1745, "psivar-CC2-TRIPLET-PAIR-ENERGIES"]], "cc3 alpha-alpha pair energies": [[1745, "psivar-CC3-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc3 alpha-beta pair energies": [[1745, "psivar-CC3-ALPHA-BETA-PAIR-ENERGIES"]], "cc3 correlation energy": [[1745, "psivar-CC3-CORRELATION-ENERGY"]], "cc3 singlet pair energies": [[1745, "psivar-CC3-SINGLET-PAIR-ENERGIES"]], "cc3 total energy": [[1745, "psivar-CC3-TOTAL-ENERGY"]], "cc3 triplet pair energies": [[1745, "psivar-CC3-TRIPLET-PAIR-ENERGIES"]], "cc4 correlation energy": [[1745, "psivar-CC4-CORRELATION-ENERGY"]], "cc4 total energy": [[1745, "psivar-CC4-TOTAL-ENERGY"]], "ccd correlation energy": [[1745, "psivar-CCD-CORRELATION-ENERGY"]], "ccd doubles energy": [[1745, "psivar-CCD-DOUBLES-ENERGY"]], "ccd opposite-spin correlation energy": [[1745, "psivar-CCD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "ccd same-spin correlation energy": [[1745, "psivar-CCD-SAME-SPIN-CORRELATION-ENERGY"]], "ccd singles energy": [[1745, "psivar-CCD-SINGLES-ENERGY"]], "ccd total energy": [[1745, "psivar-CCD-TOTAL-ENERGY"]], "ccsd alpha-alpha pair energies": [[1745, "psivar-CCSD-ALPHA-ALPHA-PAIR-ENERGIES"]], "ccsd alpha-beta pair energies": [[1745, "psivar-CCSD-ALPHA-BETA-PAIR-ENERGIES"]], "ccsd correlation energy": [[1745, "psivar-CCSD-CORRELATION-ENERGY"]], "ccsd dipole polarizability @ xnm": [[1745, "psivar-CCSD-DIPOLE-POLARIZABILITY-xNM"]], "ccsd dipole polarizability tensor @ xnm": [[1745, "psivar-CCSD-DIPOLE-POLARIZABILITY-TENSOR-xNM"]], "ccsd doubles energy": [[1745, "psivar-CCSD-DOUBLES-ENERGY"]], "ccsd iterations": [[1745, "psivar-CCSD-ITERATIONS"]], "ccsd opposite-spin correlation energy": [[1745, "psivar-CCSD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "ccsd quadrupole polarizability @ xnm": [[1745, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-xNM"]], "ccsd quadrupole polarizability tensor @ xnm": [[1745, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM"]], "ccsd rotation (len) origin-dependence @ xnm": [[1745, "psivar-CCSD-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM"]], "ccsd same-spin correlation energy": [[1745, "psivar-CCSD-SAME-SPIN-CORRELATION-ENERGY"]], "ccsd singles energy": [[1745, "psivar-CCSD-SINGLES-ENERGY"]], "ccsd singlet pair energies": [[1745, "psivar-CCSD-SINGLET-PAIR-ENERGIES"]], "ccsd specific rotation (len) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-LEN-xNM"]], "ccsd specific rotation (mvg) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-MVG-xNM"]], "ccsd specific rotation (vel) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-VEL-xNM"]], "ccsd total energy": [[1745, "psivar-CCSD-TOTAL-ENERGY"]], "ccsd triplet pair energies": [[1745, "psivar-CCSD-TRIPLET-PAIR-ENERGIES"]], "ccsd(at) correlation energy": [[1745, "psivar-CCSD-AT-CORRELATION-ENERGY"]], "ccsd(at) total energy": [[1745, "psivar-CCSD-AT-TOTAL-ENERGY"]], "ccsd(t) correlation energy": [[1745, "psivar-CCSD-T-CORRELATION-ENERGY"]], "ccsd(t) total energy": [[1745, "psivar-CCSD-T-TOTAL-ENERGY"]], "ccsd(t)_l correlation energy": [[1745, "psivar-CCSD-T-_L-CORRELATION-ENERGY"]], "ccsd(t)_l total energy": [[1745, "psivar-CCSD-T-_L-TOTAL-ENERGY"]], "ccsdt correlation energy": [[1745, "psivar-CCSDT-CORRELATION-ENERGY"]], "ccsdt total energy": [[1745, "psivar-CCSDT-TOTAL-ENERGY"]], "ccsdt(q) correlation energy": [[1745, "psivar-CCSDT-Q-CORRELATION-ENERGY"]], "ccsdt(q) total energy": [[1745, "psivar-CCSDT-Q-TOTAL-ENERGY"]], "ccsdt(q)/a correlation energy": [[1745, "psivar-CCSDT-Q-A-CORRELATION-ENERGY"]], "ccsdt(q)/a total energy": [[1745, "psivar-CCSDT-Q-A-TOTAL-ENERGY"]], "ccsdt(q)/b correlation energy": [[1745, "psivar-CCSDT-Q-B-CORRELATION-ENERGY"]], "ccsdt(q)/b total energy": [[1745, "psivar-CCSDT-Q-B-TOTAL-ENERGY"]], "ccsdt(q)_l correlation energy": [[1745, "psivar-CCSDT-Q-_L-CORRELATION-ENERGY"]], "ccsdt(q)_l total energy": [[1745, "psivar-CCSDT-Q-_L-TOTAL-ENERGY"]], "ccsdt-1a correlation energy": [[1745, "psivar-CCSDT-1a-CORRELATION-ENERGY"]], "ccsdt-1a total energy": [[1745, "psivar-CCSDT-1a-TOTAL-ENERGY"]], "ccsdt-1b correlation energy": [[1745, "psivar-CCSDT-1b-CORRELATION-ENERGY"]], "ccsdt-1b total energy": [[1745, "psivar-CCSDT-1b-TOTAL-ENERGY"]], "ccsdt-3 correlation energy": [[1745, "psivar-CCSDT-3-CORRELATION-ENERGY"]], "ccsdt-3 total energy": [[1745, "psivar-CCSDT-3-TOTAL-ENERGY"]], "ccsdtq correlation energy": [[1745, "psivar-CCSDTQ-CORRELATION-ENERGY"]], "ccsdtq total energy": [[1745, "psivar-CCSDTQ-TOTAL-ENERGY"]], "ccsdtq-1a correlation energy": [[1745, "psivar-CCSDTQ-1a-CORRELATION-ENERGY"]], "ccsdtq-1a total energy": [[1745, "psivar-CCSDTQ-1a-TOTAL-ENERGY"]], "ccsdtq-1b correlation energy": [[1745, "psivar-CCSDTQ-1b-CORRELATION-ENERGY"]], "ccsdtq-1b total energy": [[1745, "psivar-CCSDTQ-1b-TOTAL-ENERGY"]], "ccsdtq-3 correlation energy": [[1745, "psivar-CCSDTQ-3-CORRELATION-ENERGY"]], "ccsdtq-3 total energy": [[1745, "psivar-CCSDTQ-3-TOTAL-ENERGY"]], "ccn correlation energy": [[1745, "psivar-CCn-CORRELATION-ENERGY"]], "ccn total energy": [[1745, "psivar-CCn-TOTAL-ENERGY"]], "ccn-1a correlation energy": [[1745, "psivar-CCn-1a-CORRELATION-ENERGY"]], "ccn-1a total energy": [[1745, "psivar-CCn-1a-TOTAL-ENERGY"]], "ccn-1b correlation energy": [[1745, "psivar-CCn-1b-CORRELATION-ENERGY"]], "ccn-1b total energy": [[1745, "psivar-CCn-1b-TOTAL-ENERGY"]], "ccn-3 correlation energy": [[1745, "psivar-CCn-3-CORRELATION-ENERGY"]], "ccn-3 total energy": [[1745, "psivar-CCn-3-TOTAL-ENERGY"]], "ccname root m (in h) -> root n (in i) einstein a (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-A-LEN"]], "ccname root m (in h) -> root n (in i) einstein b (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-B-LEN"]], "ccname root m (in h) -> root n (in i) oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN"]], "ccname root m (in h) -> root n (in i) rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN"]], "ccname root m (in h) -> root n (in i) rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL"]], "ccname root m (h) -> root n (i) einstein a (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-A-LEN"]], "ccname root m (h) -> root n (i) einstein b (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-B-LEN"]], "ccname root m (h) -> root n (i) oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN"]], "ccname root m (h) -> root n (i) rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-LEN"]], "ccname root m (h) -> root n (i) rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-VEL"]], "ccname root m -> root n einstein a (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN"]], "ccname root m -> root n einstein a (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN-h-TRANSITION"]], "ccname root m -> root n einstein b (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN"]], "ccname root m -> root n einstein b (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN-h-TRANSITION"]], "ccname root m -> root n oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN"]], "ccname root m -> root n oscillator strength (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION"]], "ccname root m -> root n rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN"]], "ccname root m -> root n rotatory strength (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION"]], "ccname root m -> root n rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL"]], "ccname root m -> root n rotatory strength (vel) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION"]], "ccname root n (in h) correlation energy": [[1745, "psivar-CCname-ROOT-n-IN-h-CORRELATION-ENERGY"]], "ccname root n (in h) dipole": [[1745, "psivar-CCname-ROOT-n-IN-h-DIPOLE"]], "ccname root n (in h) quadrupole": [[1745, "psivar-CCname-ROOT-n-IN-h-QUADRUPOLE"]], "ccname root n (in h) total energy": [[1745, "psivar-CCname-ROOT-n-IN-h-TOTAL-ENERGY"]], "ccname root n (h) correlation energy": [[1745, "psivar-CCname-ROOT-n-h-CORRELATION-ENERGY"]], "ccname root n (h) dipole": [[1745, "psivar-CCname-ROOT-n-h-DIPOLE"]], "ccname root n (h) quadrupole": [[1745, "psivar-CCname-ROOT-n-h-QUADRUPOLE"]], "ccname root n (h) total energy": [[1745, "psivar-CCname-ROOT-n-h-TOTAL-ENERGY"]], "ccname root n correlation energy": [[1745, "psivar-CCname-ROOT-n-CORRELATION-ENERGY"]], "ccname root n correlation energy - h transition": [[1745, "psivar-CCname-ROOT-n-CORRELATION-ENERGY-h-TRANSITION"]], "ccname root n dipole": [[1745, "psivar-CCname-ROOT-n-DIPOLE"]], "ccname root n dipole - h transition": [[1745, "psivar-CCname-ROOT-n-DIPOLE-h-TRANSITION"]], "ccname root n quadrupole": [[1745, "psivar-CCname-ROOT-n-QUADRUPOLE"]], "ccname root n quadrupole - h transition": [[1745, "psivar-CCname-ROOT-n-QUADRUPOLE-h-TRANSITION"]], "ccname root n total energy": [[1745, "psivar-CCname-ROOT-n-TOTAL-ENERGY"]], "ccname root n total energy - h transition": [[1745, "psivar-CCname-ROOT-n-TOTAL-ENERGY-h-TRANSITION"]], "ccnn correlation energy": [[1745, "psivar-CCnn-CORRELATION-ENERGY"]], "ccnn total energy": [[1745, "psivar-CCnn-TOTAL-ENERGY"]], "cepa(0) correlation energy": [[1745, "psivar-CEPA-0-CORRELATION-ENERGY"]], "cepa(0) dipole": [[1745, "psivar-CEPA-0-DIPOLE"]], "cepa(0) doubles energy": [[1745, "psivar-CEPA-0-DOUBLES-ENERGY"]], "cepa(0) opposite-spin correlation energy": [[1745, "psivar-CEPA-0-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(0) quadrupole": [[1745, "psivar-CEPA-0-QUADRUPOLE"]], "cepa(0) same-spin correlation energy": [[1745, "psivar-CEPA-0-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(0) singles energy": [[1745, "psivar-CEPA-0-SINGLES-ENERGY"]], "cepa(0) total energy": [[1745, "psivar-CEPA-0-TOTAL-ENERGY"]], "cepa(1) correlation energy": [[1745, "psivar-CEPA-1-CORRELATION-ENERGY"]], "cepa(1) doubles energy": [[1745, "psivar-CEPA-1-DOUBLES-ENERGY"]], "cepa(1) opposite-spin correlation energy": [[1745, "psivar-CEPA-1-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(1) same-spin correlation energy": [[1745, "psivar-CEPA-1-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(1) singles energy": [[1745, "psivar-CEPA-1-SINGLES-ENERGY"]], "cepa(1) total energy": [[1745, "psivar-CEPA-1-TOTAL-ENERGY"]], "cepa(2) correlation energy": [[1745, "psivar-CEPA-2-CORRELATION-ENERGY"]], "cepa(2) doubles energy": [[1745, "psivar-CEPA-2-DOUBLES-ENERGY"]], "cepa(2) opposite-spin correlation energy": [[1745, "psivar-CEPA-2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(2) same-spin correlation energy": [[1745, "psivar-CEPA-2-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(2) singles energy": [[1745, "psivar-CEPA-2-SINGLES-ENERGY"]], "cepa(2) total energy": [[1745, "psivar-CEPA-2-TOTAL-ENERGY"]], "cepa(3) correlation energy": [[1745, "psivar-CEPA-3-CORRELATION-ENERGY"]], "cepa(3) doubles energy": [[1745, "psivar-CEPA-3-DOUBLES-ENERGY"]], "cepa(3) opposite-spin correlation energy": [[1745, "psivar-CEPA-3-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(3) same-spin correlation energy": [[1745, "psivar-CEPA-3-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(3) singles energy": [[1745, "psivar-CEPA-3-SINGLES-ENERGY"]], "cepa(3) total energy": [[1745, "psivar-CEPA-3-TOTAL-ENERGY"]], "cfour error code": [[1745, "psivar-CFOUR-ERROR-CODE"]], "ci correlation energy": [[1745, "psivar-CI-CORRELATION-ENERGY"]], "ci dipole": [[1745, "psivar-CI-DIPOLE"]], "ci quadrupole": [[1745, "psivar-CI-QUADRUPOLE"]], "ci root n -> root m dipole": [[1745, "psivar-CI-ROOT-n-ROOT-m-DIPOLE"]], "ci root n -> root m quadrupole": [[1745, "psivar-CI-ROOT-n-ROOT-m-QUADRUPOLE"]], "ci root n correlation energy": [[1745, "psivar-CI-ROOT-n-CORRELATION-ENERGY"]], "ci root n dipole": [[1745, "psivar-CI-ROOT-n-DIPOLE"]], "ci root n quadrupole": [[1745, "psivar-CI-ROOT-n-QUADRUPOLE"]], "ci root n total energy": [[1745, "psivar-CI-ROOT-n-TOTAL-ENERGY"]], "ci state-averaged correlation energy": [[1745, "psivar-CI-STATE-AVERAGED-CORRELATION-ENERGY"]], "ci state-averaged total energy": [[1745, "psivar-CI-STATE-AVERAGED-TOTAL-ENERGY"]], "ci total energy": [[1745, "psivar-CI-TOTAL-ENERGY"]], "cisd correlation energy": [[1745, "psivar-CISD-CORRELATION-ENERGY"]], "cisd dipole": [[1745, "psivar-CISD-DIPOLE"]], "cisd doubles energy": [[1745, "psivar-CISD-DOUBLES-ENERGY"]], "cisd opposite-spin correlation energy": [[1745, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cisd quadrupole": [[1745, "psivar-CISD-QUADRUPOLE"]], "cisd same-spin correlation energy": [[1745, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY"]], "cisd singles energy": [[1745, "psivar-CISD-SINGLES-ENERGY"]], "cisd total energy": [[1745, "psivar-CISD-TOTAL-ENERGY"]], "cisdt correlation energy": [[1745, "psivar-CISDT-CORRELATION-ENERGY"]], "cisdt total energy": [[1745, "psivar-CISDT-TOTAL-ENERGY"]], "cisdtq correlation energy": [[1745, "psivar-CISDTQ-CORRELATION-ENERGY"]], "cisdtq total energy": [[1745, "psivar-CISDTQ-TOTAL-ENERGY"]], "cin correlation energy": [[1745, "psivar-CIn-CORRELATION-ENERGY"]], "cin total energy": [[1745, "psivar-CIn-TOTAL-ENERGY"]], "cp-corrected 2-body interaction energy": [[1745, "psivar-CP-CORRECTED-2-BODY-INTERACTION-ENERGY"]], "current correlation energy": [[1745, "psivar-CURRENT-CORRELATION-ENERGY"]], "current dipole": [[1745, "psivar-CURRENT-DIPOLE"]], "current dipole gradient": [[1745, "psivar-CURRENT-DIPOLE-GRADIENT"]], "current energy": [[1745, "psivar-CURRENT-ENERGY"]], "current gradient": [[1745, "psivar-CURRENT-GRADIENT"]], "current hessian": [[1745, "psivar-CURRENT-HESSIAN"]], "current reference energy": [[1745, "psivar-CURRENT-REFERENCE-ENERGY"]], "custom scs-lccd correlation energy": [[1745, "psivar-CUSTOM-SCS-LCCD-CORRELATION-ENERGY"]], "custom scs-lccd total energy": [[1745, "psivar-CUSTOM-SCS-LCCD-TOTAL-ENERGY"]], "custom scs-mp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY"]], "custom scs-mp2 total energy": [[1745, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY"]], "custom scs-mp2.5 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY"]], "custom scs-mp2.5 total energy": [[1745, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY"]], "custom scs-mp3 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY"]], "custom scs-mp3 total energy": [[1745, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY"]], "custom scs-olccd correlation energy": [[1745, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY"]], "custom scs-olccd total energy": [[1745, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY"]], "custom scs-omp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY"]], "custom scs-omp2 total energy": [[1745, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY"]], "custom scs-omp2.5 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY"]], "custom scs-omp2.5 total energy": [[1745, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY"]], "custom scs-omp3 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY"]], "custom scs-omp3 total energy": [[1745, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY"]], "custom scs-oremp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY"]], "custom scs-oremp2 total energy": [[1745, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY"]], "custom scs-remp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY"]], "custom scs-remp2 total energy": [[1745, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY"]], "dct lambda energy": [[1745, "psivar-DCT-LAMBDA-ENERGY"]], "dct scf energy": [[1745, "psivar-DCT-SCF-ENERGY"]], "dct three-particle energy": [[1745, "psivar-DCT-THREE-PARTICLE-ENERGY"]], "dct total energy": [[1745, "psivar-DCT-TOTAL-ENERGY"]], "dd solvation energy": [[1745, "psivar-DD-SOLVATION-ENERGY"]], "detci avg dvec norm": [[1745, "psivar-DETCI-AVG-DVEC-NORM"]], "dft dipole gradient": [[1745, "psivar-DFT-DIPOLE-GRADIENT"]], "dft functional total energy": [[1745, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY"]], "dft total energy": [[1745, "psivar-DFT-TOTAL-ENERGY"]], "dft total gradient": [[1745, "psivar-DFT-TOTAL-GRADIENT"]], "dft total hessian": [[1745, "psivar-DFT-TOTAL-HESSIAN"]], "dft vv10 energy": [[1745, "psivar-DFT-VV10-ENERGY"]], "dft xc energy": [[1745, "psivar-DFT-XC-ENERGY"]], "dispersion correction energy": [[1745, "psivar-DISPERSION-CORRECTION-ENERGY"]], "dma distributed multipoles": [[1745, "psivar-DMA-DISTRIBUTED-MULTIPOLES"]], "dma total multipoles": [[1745, "psivar-DMA-TOTAL-MULTIPOLES"]], "dmrg-caspt2 total energy": [[1745, "psivar-DMRG-CASPT2-TOTAL-ENERGY"]], "dmrg-scf total energy": [[1745, "psivar-DMRG-SCF-TOTAL-ENERGY"]], "double-hybrid correction energy": [[1745, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY"]], "efp disp energy": [[1745, "psivar-EFP-DISP-ENERGY"]], "efp elst energy": [[1745, "psivar-EFP-ELST-ENERGY"]], "efp exch energy": [[1745, "psivar-EFP-EXCH-ENERGY"]], "efp ind energy": [[1745, "psivar-EFP-IND-ENERGY"]], "efp torque": [[1745, "psivar-EFP-TORQUE"]], "efp total energy": [[1745, "psivar-EFP-TOTAL-ENERGY"]], "enthalpy": [[1745, "psivar-ENTHALPY"]], "enthalpy correction": [[1745, "psivar-ENTHALPY-CORRECTION"]], "esp at center n": [[1745, "psivar-ESP-AT-CENTER-n"]], "fci correlation energy": [[1745, "psivar-FCI-CORRELATION-ENERGY"]], "fci total energy": [[1745, "psivar-FCI-TOTAL-ENERGY"]], "findif number": [[1745, "psivar-FINDIF-NUMBER"]], "gibbs free energy": [[1745, "psivar-GIBBS-FREE-ENERGY"]], "gibbs free energy correction": [[1745, "psivar-GIBBS-FREE-ENERGY-CORRECTION"]], "grid electrons alpha": [[1745, "psivar-GRID-ELECTRONS-ALPHA"]], "grid electrons beta": [[1745, "psivar-GRID-ELECTRONS-BETA"]], "grid electrons total": [[1745, "psivar-GRID-ELECTRONS-TOTAL"]], "hf dipole gradient": [[1745, "psivar-HF-DIPOLE-GRADIENT"]], "hf kinetic energy": [[1745, "psivar-HF-KINETIC-ENERGY"]], "hf potential energy": [[1745, "psivar-HF-POTENTIAL-ENERGY"]], "hf total energy": [[1745, "psivar-HF-TOTAL-ENERGY"]], "hf total gradient": [[1745, "psivar-HF-TOTAL-GRADIENT"]], "hf total hessian": [[1745, "psivar-HF-TOTAL-HESSIAN"]], "hf virial ratio": [[1745, "psivar-HF-VIRIAL-RATIO"]], "lcc2 (+lmp2) total energy": [[1745, "psivar-LCC2-LMP2-TOTAL-ENERGY"]], "lccd correlation energy": [[1745, 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energies": [[1745, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES"]], "mp2 alpha-beta pair energies": [[1745, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES"]], "mp2 correlation energy": [[1745, "psivar-MP2-CORRELATION-ENERGY"]], "mp2 dipole gradient": [[1745, "psivar-MP2-DIPOLE-GRADIENT"]], "mp2 doubles energy": [[1745, "psivar-MP2-DOUBLES-ENERGY"]], "mp2 opposite-spin correlation energy": [[1745, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp2 same-spin correlation energy": [[1745, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY"]], "mp2 singles energy": [[1745, "psivar-MP2-SINGLES-ENERGY"]], "mp2 singlet pair energies": [[1745, "psivar-MP2-SINGLET-PAIR-ENERGIES"]], "mp2 total energy": [[1745, "psivar-MP2-TOTAL-ENERGY"]], "mp2 total gradient": [[1745, "psivar-MP2-TOTAL-GRADIENT"]], "mp2 total hessian": [[1745, "psivar-MP2-TOTAL-HESSIAN"]], "mp2 triplet pair energies": [[1745, "psivar-MP2-TRIPLET-PAIR-ENERGIES"]], "mp2-ccsd total energy": [[1745, "psivar-MP2-CCSD-TOTAL-ENERGY"]], "mp2.5 correlation energy": [[1745, "psivar-MP2.5-CORRELATION-ENERGY"]], "mp2.5 doubles energy": [[1745, "psivar-MP2.5-DOUBLES-ENERGY"]], "mp2.5 opposite-spin correlation energy": [[1745, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp2.5 same-spin correlation energy": [[1745, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY"]], "mp2.5 singles energy": [[1745, "psivar-MP2.5-SINGLES-ENERGY"]], "mp2.5 total energy": [[1745, "psivar-MP2.5-TOTAL-ENERGY"]], "mp3 correlation energy": [[1745, "psivar-MP3-CORRELATION-ENERGY"]], "mp3 doubles energy": [[1745, "psivar-MP3-DOUBLES-ENERGY"]], "mp3 opposite-spin correlation energy": [[1745, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp3 same-spin correlation energy": [[1745, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY"]], "mp3 singles energy": [[1745, "psivar-MP3-SINGLES-ENERGY"]], "mp3 total energy": [[1745, "psivar-MP3-TOTAL-ENERGY"]], "mp4 correlation energy": [[1745, "psivar-MP4-CORRELATION-ENERGY"]], "mp4 total energy": [[1745, "psivar-MP4-TOTAL-ENERGY"]], 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correlation energy": [[1745, "psivar-OCEPA-0-CORRELATION-ENERGY"]], "ocepa(0) total energy": [[1745, "psivar-OCEPA-0-TOTAL-ENERGY"]], "olccd correlation energy": [[1745, "psivar-OLCCD-CORRELATION-ENERGY"]], "olccd doubles energy": [[1745, "psivar-OLCCD-DOUBLES-ENERGY"]], "olccd opposite-spin correlation energy": [[1745, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "olccd reference correction energy": [[1745, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY"]], "olccd same-spin correlation energy": [[1745, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY"]], "olccd singles energy": [[1745, "psivar-OLCCD-SINGLES-ENERGY"]], "olccd total energy": [[1745, "psivar-OLCCD-TOTAL-ENERGY"]], "omp2 correlation energy": [[1745, "psivar-OMP2-CORRELATION-ENERGY"]], "omp2 doubles energy": [[1745, "psivar-OMP2-DOUBLES-ENERGY"]], "omp2 opposite-spin correlation energy": [[1745, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "omp2 reference correction energy": [[1745, 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"psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY"]], "remp2 singles energy": [[1745, "psivar-REMP2-SINGLES-ENERGY"]], "remp2 total energy": [[1745, "psivar-REMP2-TOTAL-ENERGY"]], "sapt alpha": [[1745, "psivar-SAPT-ALPHA"]], "sapt ct energy": [[1745, "psivar-SAPT-CT-ENERGY"]], "sapt disp energy": [[1745, "psivar-SAPT-DISP-ENERGY"]], "sapt disp2(ccd) energy": [[1745, "psivar-SAPT-DISP2-CCD-ENERGY"]], "sapt disp20 energy": [[1745, "psivar-SAPT-DISP20-ENERGY"]], "sapt disp21 energy": [[1745, "psivar-SAPT-DISP21-ENERGY"]], "sapt disp22(s)(ccd) energy": [[1745, "psivar-SAPT-DISP22-S-CCD-ENERGY"]], "sapt disp22(sdq) energy": [[1745, "psivar-SAPT-DISP22-SDQ-ENERGY"]], "sapt disp22(t) energy": [[1745, "psivar-SAPT-DISP22-T-ENERGY"]], "sapt disp22(t)(ccd) energy": [[1745, "psivar-SAPT-DISP22-T-CCD-ENERGY"]], "sapt disp30 energy": [[1745, "psivar-SAPT-DISP30-ENERGY"]], "sapt elst energy": [[1745, "psivar-SAPT-ELST-ENERGY"]], "sapt elst extern-extern energy": [[1745, 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"psivar-SAPT-HF-2-ENERGY-AC-HF"]], "sapt hf(2) energy b(0)": [[1745, "psivar-SAPT-HF-2-ENERGY-B-0"]], "sapt hf(2) energy b(hf)": [[1745, "psivar-SAPT-HF-2-ENERGY-B-HF"]], "sapt hf(2) energy bc(0)": [[1745, "psivar-SAPT-HF-2-ENERGY-BC-0"]], "sapt hf(2) energy bc(hf)": [[1745, "psivar-SAPT-HF-2-ENERGY-BC-HF"]], "sapt hf(2) energy c": [[1745, "psivar-SAPT-HF-2-ENERGY-C"]], "sapt hf(2) energy hf": [[1745, "psivar-SAPT-HF-2-ENERGY-HF"]], "sapt ind energy": [[1745, "psivar-SAPT-IND-ENERGY"]], "sapt ind-disp30 energy": [[1745, "psivar-SAPT-IND-DISP30-ENERGY"]], "sapt ind20,r energy": [[1745, "psivar-SAPT-IND20-R-ENERGY"]], "sapt ind20,u energy": [[1745, "psivar-SAPT-IND20-U-ENERGY"]], "sapt ind22 energy": [[1745, "psivar-SAPT-IND22-ENERGY"]], "sapt ind30,r energy": [[1745, "psivar-SAPT-IND30-R-ENERGY"]], "sapt mp2 correlation energy": [[1745, "psivar-SAPT-MP2-CORRELATION-ENERGY"]], "sapt same-spin disp20 energy": [[1745, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY"]], "sapt same-spin exch-disp20 energy": [[1745, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY"]], "sapt total energy": [[1745, "psivar-SAPT-TOTAL-ENERGY"]], "sapt0 disp energy": [[1745, "psivar-SAPT0-DISP-ENERGY"]], "sapt0 elst energy": [[1745, "psivar-SAPT0-ELST-ENERGY"]], "sapt0 exch energy": [[1745, "psivar-SAPT0-EXCH-ENERGY"]], "sapt0 ind energy": [[1745, "psivar-SAPT0-IND-ENERGY"]], "sapt0 total energy": [[1745, "psivar-SAPT0-TOTAL-ENERGY"]], "sapt2 disp energy": [[1745, "psivar-SAPT2-DISP-ENERGY"]], "sapt2 elst energy": [[1745, "psivar-SAPT2-ELST-ENERGY"]], "sapt2 exch energy": [[1745, "psivar-SAPT2-EXCH-ENERGY"]], "sapt2 ind energy": [[1745, "psivar-SAPT2-IND-ENERGY"]], "sapt2 total energy": [[1745, "psivar-SAPT2-TOTAL-ENERGY"]], "sapt2+ disp energy": [[1745, "psivar-1"]], "sapt2+ elst energy": [[1745, "psivar-2"]], "sapt2+ exch energy": [[1745, "psivar-3"]], "sapt2+ ind energy": [[1745, "psivar-4"]], "sapt2+ total energy": [[1745, "psivar-9"]], "sapt2+(3) disp energy": [[1745, "psivar-SAPT2-3-DISP-ENERGY"]], 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[[1745, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY"]], "sapt2+(3)dmp2 disp energy": [[1745, "psivar-SAPT2-3-DMP2-DISP-ENERGY"]], "sapt2+(3)dmp2 elst energy": [[1745, "psivar-SAPT2-3-DMP2-ELST-ENERGY"]], "sapt2+(3)dmp2 exch energy": [[1745, "psivar-SAPT2-3-DMP2-EXCH-ENERGY"]], "sapt2+(3)dmp2 ind energy": [[1745, "psivar-SAPT2-3-DMP2-IND-ENERGY"]], "sapt2+(3)dmp2 total energy": [[1745, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY"]], "sapt2+(ccd) disp energy": [[1745, "psivar-SAPT2-CCD-DISP-ENERGY"]], "sapt2+(ccd) elst energy": [[1745, "psivar-SAPT2-CCD-ELST-ENERGY"]], "sapt2+(ccd) exch energy": [[1745, "psivar-SAPT2-CCD-EXCH-ENERGY"]], "sapt2+(ccd) ind energy": [[1745, "psivar-SAPT2-CCD-IND-ENERGY"]], "sapt2+(ccd) total energy": [[1745, "psivar-SAPT2-CCD-TOTAL-ENERGY"]], "sapt2+(ccd)dmp2 disp energy": [[1745, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY"]], "sapt2+(ccd)dmp2 elst energy": [[1745, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY"]], "sapt2+(ccd)dmp2 exch energy": [[1745, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY"]], "sapt2+(ccd)dmp2 ind energy": [[1745, "psivar-SAPT2-CCD-DMP2-IND-ENERGY"]], "sapt2+(ccd)dmp2 total energy": [[1745, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY"]], "sapt2+3 disp energy": [[1745, "psivar-5"]], "sapt2+3 elst energy": [[1745, "psivar-6"]], "sapt2+3 exch energy": [[1745, "psivar-7"]], "sapt2+3 ind energy": [[1745, "psivar-8"]], "sapt2+3 total energy": [[1745, "psivar-10"]], "sapt2+3(ccd) disp energy": [[1745, "psivar-11"]], "sapt2+3(ccd) elst energy": [[1745, "psivar-12"]], "sapt2+3(ccd) exch energy": [[1745, "psivar-13"]], "sapt2+3(ccd) ind energy": [[1745, "psivar-14"]], "sapt2+3(ccd) total energy": [[1745, "psivar-15"]], "sapt2+3(ccd)dmp2 disp energy": [[1745, "psivar-16"]], "sapt2+3(ccd)dmp2 elst energy": [[1745, "psivar-17"]], "sapt2+3(ccd)dmp2 exch energy": [[1745, "psivar-18"]], "sapt2+3(ccd)dmp2 ind energy": [[1745, "psivar-19"]], "sapt2+3(ccd)dmp2 total energy": [[1745, "psivar-20"]], "sapt2+3dmp2 disp energy": [[1745, "psivar-SAPT2-3DMP2-DISP-ENERGY"]], "sapt2+3dmp2 elst energy": [[1745, "psivar-SAPT2-3DMP2-ELST-ENERGY"]], "sapt2+3dmp2 exch energy": [[1745, "psivar-SAPT2-3DMP2-EXCH-ENERGY"]], "sapt2+3dmp2 ind energy": [[1745, "psivar-SAPT2-3DMP2-IND-ENERGY"]], "sapt2+3dmp2 total energy": [[1745, "psivar-SAPT2-3DMP2-TOTAL-ENERGY"]], "sapt2+dmp2 disp energy": [[1745, "psivar-SAPT2-DMP2-DISP-ENERGY"]], "sapt2+dmp2 elst energy": [[1745, "psivar-SAPT2-DMP2-ELST-ENERGY"]], "sapt2+dmp2 exch energy": [[1745, "psivar-SAPT2-DMP2-EXCH-ENERGY"]], "sapt2+dmp2 ind energy": [[1745, "psivar-SAPT2-DMP2-IND-ENERGY"]], "sapt2+dmp2 total energy": [[1745, "psivar-SAPT2-DMP2-TOTAL-ENERGY"]], "scf dipole": [[1745, "psivar-SCF-DIPOLE"]], "scf dipole gradient": [[1745, "psivar-SCF-DIPOLE-GRADIENT"]], "scf iterations": [[1745, "psivar-SCF-ITERATIONS"]], "scf quadrupole": [[1745, "psivar-SCF-QUADRUPOLE"]], "scf stability eigenvalues": [[1745, "psivar-SCF-STABILITY-EIGENVALUES"]], "scf total energy": [[1745, "psivar-SCF-TOTAL-ENERGY"]], "scf total gradient": [[1745, "psivar-SCF-TOTAL-GRADIENT"]], "scf total hessian": [[1745, "psivar-SCF-TOTAL-HESSIAN"]], "scs(n)-mp2 correlation energy": [[1745, "psivar-SCS-N-MP2-CORRELATION-ENERGY"]], "scs(n)-mp2 total energy": [[1745, "psivar-SCS-N-MP2-TOTAL-ENERGY"]], "scs(n)-omp2 correlation energy": [[1745, "psivar-SCS-N-OMP2-CORRELATION-ENERGY"]], "scs(n)-omp2 total energy": [[1745, "psivar-SCS-N-OMP2-TOTAL-ENERGY"]], "scs-ccsd correlation energy": [[1745, "psivar-SCS-CCSD-CORRELATION-ENERGY"]], "scs-ccsd total energy": [[1745, "psivar-SCS-CCSD-TOTAL-ENERGY"]], "scs-mp2 correlation energy": [[1745, "psivar-SCS-MP2-CORRELATION-ENERGY"]], "scs-mp2 total energy": [[1745, "psivar-SCS-MP2-TOTAL-ENERGY"]], "scs-mp2-vdw correlation energy": [[1745, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY"]], "scs-mp2-vdw total energy": [[1745, "psivar-SCS-MP2-VDW-TOTAL-ENERGY"]], "scs-mp3 correlation energy": [[1745, "psivar-SCS-MP3-CORRELATION-ENERGY"]], "scs-mp3 total energy": [[1745, "psivar-SCS-MP3-TOTAL-ENERGY"]], "scs-omp2 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"psivar-SOS-PI-MP2-TOTAL-ENERGY"]], "ssapt0 disp energy": [[1745, "psivar-SSAPT0-DISP-ENERGY"]], "ssapt0 elst energy": [[1745, "psivar-SSAPT0-ELST-ENERGY"]], "ssapt0 exch energy": [[1745, "psivar-SSAPT0-EXCH-ENERGY"]], "ssapt0 ind energy": [[1745, "psivar-SSAPT0-IND-ENERGY"]], "ssapt0 total energy": [[1745, "psivar-SSAPT0-TOTAL-ENERGY"]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (len)": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN"]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (vel)": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL"]], "td-fctl root 0 (in h) -> root n (in i) excitation energy": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY"]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector alpha": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-ALPHA"]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector beta": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA"]], "td-fctl root 0 (in h) -> root n (in i) magnetic transition dipole moment": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT"]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (len)": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN"]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (vel)": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL"]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector alpha": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-ALPHA"]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector beta": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA"]], "td-fctl root 0 (in h) -> root n (in i) rotatory strength (len)": [[1745, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN"]], "td-fctl root 0 (in h) -> root n 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"psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION"]], "td-fctl root 0 -> root n electric transition dipole moment (vel)": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL"]], "td-fctl root 0 -> root n electric transition dipole moment (vel) - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION"]], "td-fctl root 0 -> root n excitation energy": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY"]], "td-fctl root 0 -> root n excitation energy - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION"]], "td-fctl root 0 -> root n left eigenvector alpha": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA"]], "td-fctl root 0 -> root n left eigenvector alpha - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION"]], "td-fctl root 0 -> root n left eigenvector beta": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA"]], "td-fctl root 0 -> root n left eigenvector beta - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION"]], "td-fctl root 0 -> root n magnetic transition dipole moment": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT"]], "td-fctl root 0 -> root n magnetic transition dipole moment - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION"]], "td-fctl root 0 -> root n oscillator strength (len)": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN"]], "td-fctl root 0 -> root n oscillator strength (len) - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION"]], "td-fctl root 0 -> root n oscillator strength (vel)": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL"]], "td-fctl root 0 -> root n oscillator strength (vel) - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION"]], "td-fctl root 0 -> root n right eigenvector alpha": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA"]], "td-fctl root 0 -> root n right eigenvector alpha - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION"]], "td-fctl root 0 -> root n right eigenvector beta": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA"]], "td-fctl root 0 -> root n right eigenvector beta - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION"]], "td-fctl root 0 -> root n rotatory strength (len)": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN"]], "td-fctl root 0 -> root n rotatory strength (len) - h transition": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION"]], "td-fctl root 0 -> root n rotatory strength (vel)": [[1745, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL"]], "td-fctl root 0 -> root n 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\ No newline at end of file
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"api/psi4.driver.p4util.array_to_matrix", "api/psi4.driver.p4util.banner", "api/psi4.driver.p4util.basis_helper", "api/psi4.driver.p4util.block_diagonal_array", "api/psi4.driver.p4util.cg_solver", "api/psi4.driver.p4util.compare_fchkfiles", "api/psi4.driver.p4util.compare_fcidumps", "api/psi4.driver.p4util.compare_moldenfiles", "api/psi4.driver.p4util.copy_file_from_scratch", "api/psi4.driver.p4util.copy_file_to_scratch", "api/psi4.driver.p4util.cubeprop", "api/psi4.driver.p4util.davidson_solver", "api/psi4.driver.p4util.docs_table_link", "api/psi4.driver.p4util.drop_duplicates", "api/psi4.driver.p4util.energies_from_fcidump", "api/psi4.driver.p4util.expand_psivars", "api/psi4.driver.p4util.fcidump", "api/psi4.driver.p4util.fcidump_from_file", "api/psi4.driver.p4util.find_approximate_string_matches", "api/psi4.driver.p4util.format_molecule_for_input", "api/psi4.driver.p4util.format_options_for_input", "api/psi4.driver.p4util.free_atom_volumes", "api/psi4.driver.p4util.get_memory", "api/psi4.driver.p4util.get_psifile", "api/psi4.driver.p4util.getattr_ignorecase", "api/psi4.driver.p4util.hamiltonian_solver", "api/psi4.driver.p4util.hold_options_state", "api/psi4.driver.p4util.import_ignorecase", "api/psi4.driver.p4util.kwargs_lower", "api/psi4.driver.p4util.levenshtein", "api/psi4.driver.p4util.libint2_configuration", "api/psi4.driver.p4util.libint2_print_out", "api/psi4.driver.p4util.mat2arr", "api/psi4.driver.p4util.message_box", "api/psi4.driver.p4util.oeprop", "api/psi4.driver.p4util.pcm_helper", "api/psi4.driver.p4util.plump_qcvar", "api/psi4.driver.p4util.prefactor_ecd", "api/psi4.driver.p4util.prefactor_opa", "api/psi4.driver.p4util.prepare_options_for_modules", "api/psi4.driver.p4util.prepare_options_for_set_options", "api/psi4.driver.p4util.provenance_stamp", "api/psi4.driver.p4util.sanitize_method", "api/psi4.driver.p4util.set_memory", "api/psi4.driver.p4util.set_module_options", "api/psi4.driver.p4util.set_options", "api/psi4.driver.p4util.spectrum", "api/psi4.driver.p4util.state_to_atomicinput", "api/psi4.driver.pcm_helper", "api/psi4.driver.process_input", "api/psi4.driver.prop", "api/psi4.driver.properties", "api/psi4.driver.qcdb.vib.compare_vibinfos", "api/psi4.driver.qcdb.vib.filter_nonvib", "api/psi4.driver.qcdb.vib.filter_omega_to_real", "api/psi4.driver.qcdb.vib.harmonic_analysis", "api/psi4.driver.qcdb.vib.hessian_symmetrize", "api/psi4.driver.qcdb.vib.print_molden_vibs", "api/psi4.driver.qcdb.vib.print_vibs", "api/psi4.driver.qcdb.vib.thermo", "api/psi4.driver.sanitize_method", "api/psi4.driver.sanitize_name", "api/psi4.driver.scf_helper", "api/psi4.driver.scf_wavefunction_factory", "api/psi4.driver.set_memory", "api/psi4.driver.set_module_options", "api/psi4.driver.set_options", "api/psi4.driver.tdscf", "api/psi4.driver.vibanal_wfn", "appendices", "autodir_options_c/adc__cutoff_amps_print", "autodir_options_c/adc__gauge", "autodir_options_c/adc__kind", "autodir_options_c/adc__max_num_vecs", "autodir_options_c/adc__maxiter", "autodir_options_c/adc__num_core_orbitals", "autodir_options_c/adc__num_guesses", "autodir_options_c/adc__r_convergence", "autodir_options_c/adc__reference", "autodir_options_c/adc__roots_per_irrep", "autodir_options_c/ccdensity__ao_basis", "autodir_options_c/ccdensity__cachelevel", "autodir_options_c/ccdensity__debug", "autodir_options_c/ccdensity__gauge", "autodir_options_c/ccdensity__ints_tolerance", "autodir_options_c/ccdensity__opdm_only", "autodir_options_c/ccdensity__opdm_relax", "autodir_options_c/ccdensity__prop_all", "autodir_options_c/ccdensity__prop_root", "autodir_options_c/ccdensity__prop_sym", "autodir_options_c/ccdensity__reference", "autodir_options_c/ccdensity__roots_per_irrep", "autodir_options_c/ccdensity__wfn", "autodir_options_c/ccdensity__write_nos", "autodir_options_c/ccdensity__xi", "autodir_options_c/ccdensity__xi_connect", "autodir_options_c/ccdensity__zeta", "autodir_options_c/ccenergy__abcd", "autodir_options_c/ccenergy__analyze", "autodir_options_c/ccenergy__ao_basis", "autodir_options_c/ccenergy__bccd_maxiter", "autodir_options_c/ccenergy__brueckner_orbs_r_convergence", "autodir_options_c/ccenergy__cachelevel", "autodir_options_c/ccenergy__cachetype", "autodir_options_c/ccenergy__cc_num_threads", "autodir_options_c/ccenergy__cc_os_scale", "autodir_options_c/ccenergy__cc_ss_scale", "autodir_options_c/ccenergy__diis", "autodir_options_c/ccenergy__e_convergence", "autodir_options_c/ccenergy__force_restart", "autodir_options_c/ccenergy__local", "autodir_options_c/ccenergy__local_cphf_cutoff", "autodir_options_c/ccenergy__local_cutoff", "autodir_options_c/ccenergy__local_method", "autodir_options_c/ccenergy__local_pairdef", "autodir_options_c/ccenergy__local_weakp", "autodir_options_c/ccenergy__maxiter", "autodir_options_c/ccenergy__mp2_amps_print", "autodir_options_c/ccenergy__mp2_os_scale", "autodir_options_c/ccenergy__mp2_ss_scale", "autodir_options_c/ccenergy__new_triples", "autodir_options_c/ccenergy__num_amps_print", "autodir_options_c/ccenergy__pair_energies_print", "autodir_options_c/ccenergy__property", "autodir_options_c/ccenergy__r_convergence", "autodir_options_c/ccenergy__reference", "autodir_options_c/ccenergy__restart", "autodir_options_c/ccenergy__scs_ccsd", "autodir_options_c/ccenergy__scs_mp2", "autodir_options_c/ccenergy__scsn_mp2", "autodir_options_c/ccenergy__semicanonical", "autodir_options_c/ccenergy__t2_coupled", "autodir_options_c/ccenergy__t3_ws_incore", "autodir_options_c/ccenergy__wfn", "autodir_options_c/cceom__abcd", "autodir_options_c/cceom__cachelevel", "autodir_options_c/cceom__cachetype", "autodir_options_c/cceom__cc3_follow_root", "autodir_options_c/cceom__cc_num_threads", "autodir_options_c/cceom__collapse_with_last", "autodir_options_c/cceom__collapse_with_last_cc3", "autodir_options_c/cceom__complex_tolerance", "autodir_options_c/cceom__e_convergence", "autodir_options_c/cceom__eom_guess", "autodir_options_c/cceom__eom_reference", "autodir_options_c/cceom__excitation_range", "autodir_options_c/cceom__full_matrix", "autodir_options_c/cceom__local", "autodir_options_c/cceom__local_cutoff", "autodir_options_c/cceom__local_do_singles", "autodir_options_c/cceom__local_filter_singles", "autodir_options_c/cceom__local_method", "autodir_options_c/cceom__local_preconditioner", "autodir_options_c/cceom__local_weakp", "autodir_options_c/cceom__maxiter", "autodir_options_c/cceom__new_triples", "autodir_options_c/cceom__num_amps_print", "autodir_options_c/cceom__overlap_check", "autodir_options_c/cceom__prop_root", "autodir_options_c/cceom__prop_sym", "autodir_options_c/cceom__r_convergence", "autodir_options_c/cceom__reference", "autodir_options_c/cceom__restart_eom_cc3", "autodir_options_c/cceom__rhf_triplets", "autodir_options_c/cceom__roots_per_irrep", "autodir_options_c/cceom__schmidt_add_residual_tolerance", "autodir_options_c/cceom__semicanonical", "autodir_options_c/cceom__singles_print", "autodir_options_c/cceom__ss_e_convergence", "autodir_options_c/cceom__ss_r_convergence", "autodir_options_c/cceom__ss_skip_diag", "autodir_options_c/cceom__ss_vecs_per_root", "autodir_options_c/cceom__t3_ws_incore", "autodir_options_c/cceom__vecs_cc3", "autodir_options_c/cceom__vecs_per_root", "autodir_options_c/cceom__wfn", "autodir_options_c/cchbar__cachelevel", "autodir_options_c/cchbar__eom_reference", "autodir_options_c/cchbar__t_amps", "autodir_options_c/cchbar__wabei_lowdisk", "autodir_options_c/cchbar__wfn", "autodir_options_c/cclambda__abcd", "autodir_options_c/cclambda__ao_basis", "autodir_options_c/cclambda__cachelevel", "autodir_options_c/cclambda__diis", "autodir_options_c/cclambda__jobtype", "autodir_options_c/cclambda__local", "autodir_options_c/cclambda__local_cphf_cutoff", "autodir_options_c/cclambda__local_cutoff", "autodir_options_c/cclambda__local_filter_singles", "autodir_options_c/cclambda__local_method", "autodir_options_c/cclambda__local_pairdef", "autodir_options_c/cclambda__local_weakp", "autodir_options_c/cclambda__maxiter", "autodir_options_c/cclambda__num_amps_print", "autodir_options_c/cclambda__prop_all", "autodir_options_c/cclambda__prop_root", "autodir_options_c/cclambda__prop_sym", "autodir_options_c/cclambda__r_convergence", "autodir_options_c/cclambda__restart", "autodir_options_c/cclambda__roots_per_irrep", "autodir_options_c/cclambda__sekino", "autodir_options_c/cclambda__wfn", "autodir_options_c/cclambda__zeta", "autodir_options_c/ccresponse__abcd", "autodir_options_c/ccresponse__analyze", "autodir_options_c/ccresponse__cachelevel", "autodir_options_c/ccresponse__diis", "autodir_options_c/ccresponse__gauge", "autodir_options_c/ccresponse__linear", "autodir_options_c/ccresponse__local", "autodir_options_c/ccresponse__local_cphf_cutoff", "autodir_options_c/ccresponse__local_cutoff", "autodir_options_c/ccresponse__local_filter_singles", "autodir_options_c/ccresponse__local_method", "autodir_options_c/ccresponse__local_pairdef", "autodir_options_c/ccresponse__local_weakp", "autodir_options_c/ccresponse__maxiter", "autodir_options_c/ccresponse__num_amps_print", "autodir_options_c/ccresponse__omega", "autodir_options_c/ccresponse__property", "autodir_options_c/ccresponse__r_convergence", "autodir_options_c/ccresponse__reference", "autodir_options_c/ccresponse__restart", "autodir_options_c/ccresponse__sekino", "autodir_options_c/ccresponse__wfn", "autodir_options_c/cctransort__ao_basis", "autodir_options_c/cctransort__cachelevel", "autodir_options_c/cctransort__delete_tei", "autodir_options_c/cctransort__reference", "autodir_options_c/cctransort__run_cctransort", "autodir_options_c/cctransort__semicanonical", "autodir_options_c/cctransort__wfn", "autodir_options_c/cctriples__cc_num_threads", "autodir_options_c/cctriples__reference", "autodir_options_c/cctriples__semicanonical", "autodir_options_c/cctriples__wfn", "autodir_options_c/cfour__cfour_abcdtype", "autodir_options_c/cfour__cfour_active_orbi", "autodir_options_c/cfour__cfour_anh_algorithm", "autodir_options_c/cfour__cfour_anh_derivatives", "autodir_options_c/cfour__cfour_anh_stepsize", "autodir_options_c/cfour__cfour_anh_symmetry", "autodir_options_c/cfour__cfour_anharmonic", "autodir_options_c/cfour__cfour_ao_ladders", "autodir_options_c/cfour__cfour_av_scf", "autodir_options_c/cfour__cfour_basis", "autodir_options_c/cfour__cfour_bruck_conv", "autodir_options_c/cfour__cfour_brueckner", "autodir_options_c/cfour__cfour_cache_recs", "autodir_options_c/cfour__cfour_calc_level", "autodir_options_c/cfour__cfour_cc_conv", "autodir_options_c/cfour__cfour_cc_exporder", "autodir_options_c/cfour__cfour_cc_extrapolation", "autodir_options_c/cfour__cfour_cc_maxcyc", "autodir_options_c/cfour__cfour_cc_program", "autodir_options_c/cfour__cfour_charge", "autodir_options_c/cfour__cfour_cis_conv", "autodir_options_c/cfour__cfour_continuum", "autodir_options_c/cfour__cfour_contraction", "autodir_options_c/cfour__cfour_convergence", "autodir_options_c/cfour__cfour_coordinates", "autodir_options_c/cfour__cfour_core_orbitals", "autodir_options_c/cfour__cfour_cphf_conver", "autodir_options_c/cfour__cfour_cphf_maxcyc", "autodir_options_c/cfour__cfour_curvilinear", "autodir_options_c/cfour__cfour_dboc", "autodir_options_c/cfour__cfour_dct", "autodir_options_c/cfour__cfour_deriv_level", "autodir_options_c/cfour__cfour_diff_type", "autodir_options_c/cfour__cfour_dropmo", "autodir_options_c/cfour__cfour_ecp", "autodir_options_c/cfour__cfour_eigenvector", "autodir_options_c/cfour__cfour_el_anharm", "autodir_options_c/cfour__cfour_eom_nonit", "autodir_options_c/cfour__cfour_estate_conv", "autodir_options_c/cfour__cfour_estate_maxcyc", "autodir_options_c/cfour__cfour_estate_prop", "autodir_options_c/cfour__cfour_estate_sym", "autodir_options_c/cfour__cfour_estate_trans", "autodir_options_c/cfour__cfour_eval_hess", "autodir_options_c/cfour__cfour_excitation", "autodir_options_c/cfour__cfour_excite", "autodir_options_c/cfour__cfour_fc_field", "autodir_options_c/cfour__cfour_fd_calctype", "autodir_options_c/cfour__cfour_fd_irreps", "autodir_options_c/cfour__cfour_fd_project", "autodir_options_c/cfour__cfour_fd_stepsize", "autodir_options_c/cfour__cfour_fd_usegroup", "autodir_options_c/cfour__cfour_file_recsiz", "autodir_options_c/cfour__cfour_file_stripe", "autodir_options_c/cfour__cfour_finite_perturbation", "autodir_options_c/cfour__cfour_fock", "autodir_options_c/cfour__cfour_freq_algorithm", "autodir_options_c/cfour__cfour_frozen_core", "autodir_options_c/cfour__cfour_frozen_virt", "autodir_options_c/cfour__cfour_gamma_abcd", "autodir_options_c/cfour__cfour_genbas_1", "autodir_options_c/cfour__cfour_genbas_2", "autodir_options_c/cfour__cfour_genbas_3", "autodir_options_c/cfour__cfour_genbas_4", "autodir_options_c/cfour__cfour_geo_conv", "autodir_options_c/cfour__cfour_geo_maxcyc", "autodir_options_c/cfour__cfour_geo_maxstep", "autodir_options_c/cfour__cfour_geo_method", "autodir_options_c/cfour__cfour_giao", "autodir_options_c/cfour__cfour_grid", "autodir_options_c/cfour__cfour_guess", "autodir_options_c/cfour__cfour_hbar", "autodir_options_c/cfour__cfour_hfstability", "autodir_options_c/cfour__cfour_incore", "autodir_options_c/cfour__cfour_input_mrcc", "autodir_options_c/cfour__cfour_integrals", "autodir_options_c/cfour__cfour_joda_print", "autodir_options_c/cfour__cfour_lineq_conv", "autodir_options_c/cfour__cfour_lineq_maxcy", "autodir_options_c/cfour__cfour_lineq_type", "autodir_options_c/cfour__cfour_lock_orbocc", "autodir_options_c/cfour__cfour_maxstep", "autodir_options_c/cfour__cfour_mem_unit", "autodir_options_c/cfour__cfour_memory_size", "autodir_options_c/cfour__cfour_method", "autodir_options_c/cfour__cfour_mrcc", "autodir_options_c/cfour__cfour_multiplicity", "autodir_options_c/cfour__cfour_nacoupling", "autodir_options_c/cfour__cfour_negeval", "autodir_options_c/cfour__cfour_newnorm", "autodir_options_c/cfour__cfour_nonhf", "autodir_options_c/cfour__cfour_ntop_tamp", "autodir_options_c/cfour__cfour_occupation", "autodir_options_c/cfour__cfour_omp_num_threads", "autodir_options_c/cfour__cfour_open-shell", "autodir_options_c/cfour__cfour_opt_maxcyc", "autodir_options_c/cfour__cfour_orbitals", "autodir_options_c/cfour__cfour_pert_orb", "autodir_options_c/cfour__cfour_points", "autodir_options_c/cfour__cfour_print", "autodir_options_c/cfour__cfour_prop_integral", "autodir_options_c/cfour__cfour_props", "autodir_options_c/cfour__cfour_qrhf_general", "autodir_options_c/cfour__cfour_qrhf_orbital", "autodir_options_c/cfour__cfour_qrhfgues", "autodir_options_c/cfour__cfour_raman_int", "autodir_options_c/cfour__cfour_raman_orb", "autodir_options_c/cfour__cfour_rdo", "autodir_options_c/cfour__cfour_reference", "autodir_options_c/cfour__cfour_relativistic", "autodir_options_c/cfour__cfour_relax_dens", "autodir_options_c/cfour__cfour_res_raman", "autodir_options_c/cfour__cfour_restart_cc", "autodir_options_c/cfour__cfour_rot_evec", "autodir_options_c/cfour__cfour_save_ints", "autodir_options_c/cfour__cfour_scale_on", "autodir_options_c/cfour__cfour_scf_conv", "autodir_options_c/cfour__cfour_scf_damping", "autodir_options_c/cfour__cfour_scf_exporder", "autodir_options_c/cfour__cfour_scf_expstart", "autodir_options_c/cfour__cfour_scf_extrapolation", "autodir_options_c/cfour__cfour_scf_maxcyc", "autodir_options_c/cfour__cfour_sd_field", "autodir_options_c/cfour__cfour_spherical", "autodir_options_c/cfour__cfour_spin_flip", "autodir_options_c/cfour__cfour_spin_orbit", "autodir_options_c/cfour__cfour_spin_scal", "autodir_options_c/cfour__cfour_spinrotation", "autodir_options_c/cfour__cfour_subgroup", "autodir_options_c/cfour__cfour_sym_check", "autodir_options_c/cfour__cfour_symmetry", "autodir_options_c/cfour__cfour_t3_extrapol", "autodir_options_c/cfour__cfour_tamp_sum", "autodir_options_c/cfour__cfour_thermochemistry", "autodir_options_c/cfour__cfour_trans_inv", "autodir_options_c/cfour__cfour_treat_pert", "autodir_options_c/cfour__cfour_uij_threshold", "autodir_options_c/cfour__cfour_units", "autodir_options_c/cfour__cfour_update_hessian", "autodir_options_c/cfour__cfour_vibration", "autodir_options_c/cfour__cfour_vtran", "autodir_options_c/cfour__cfour_xfield", "autodir_options_c/cfour__cfour_xform_tol", "autodir_options_c/cfour__cfour_yfield", "autodir_options_c/cfour__cfour_zfield", "autodir_options_c/cfour__translate_psi4", "autodir_options_c/cphf__cphf_mem_safety_factor", "autodir_options_c/cphf__cphf_tasks", "autodir_options_c/cphf__debug", "autodir_options_c/cphf__df_basis_scf", "autodir_options_c/cphf__explicit_hamiltonian", "autodir_options_c/cphf__module", "autodir_options_c/cphf__print", "autodir_options_c/cphf__scf_type", "autodir_options_c/cphf__solver_convergence", "autodir_options_c/cphf__solver_maxiter", "autodir_options_c/cphf__solver_n_guess", "autodir_options_c/cphf__solver_precondition", "autodir_options_c/dct__algorithm", "autodir_options_c/dct__ao_basis", "autodir_options_c/dct__cachelevel", "autodir_options_c/dct__damping_percentage", "autodir_options_c/dct__dct_functional", "autodir_options_c/dct__dct_guess", "autodir_options_c/dct__dct_type", "autodir_options_c/dct__df_basis_dct", "autodir_options_c/dct__diis_max_vecs", "autodir_options_c/dct__diis_min_vecs", "autodir_options_c/dct__diis_start_convergence", "autodir_options_c/dct__e_convergence", "autodir_options_c/dct__energy_level_shift", "autodir_options_c/dct__guess_r_convergence", "autodir_options_c/dct__ints_tolerance", "autodir_options_c/dct__maxiter", "autodir_options_c/dct__odc_guess", "autodir_options_c/dct__opdm", "autodir_options_c/dct__orbital_level_shift", "autodir_options_c/dct__qc_coupling", "autodir_options_c/dct__qc_type", "autodir_options_c/dct__r_convergence", "autodir_options_c/dct__reference", "autodir_options_c/dct__relax_guess_orbitals", "autodir_options_c/dct__response_algorithm", "autodir_options_c/dct__stability_add_vectors", "autodir_options_c/dct__stability_augment_space_tol", "autodir_options_c/dct__stability_check", "autodir_options_c/dct__stability_convergence", "autodir_options_c/dct__stability_max_space_size", "autodir_options_c/dct__stability_n_eigenvalues", "autodir_options_c/dct__stability_n_guess_vectors", "autodir_options_c/dct__three_particle", "autodir_options_c/dct__tikhonow_omega", "autodir_options_c/ddx__ddx_diis_max_vecs", "autodir_options_c/ddx__ddx_eta", "autodir_options_c/ddx__ddx_fmm", "autodir_options_c/ddx__ddx_fmm_local_lmax", "autodir_options_c/ddx__ddx_fmm_multipole_lmax", "autodir_options_c/ddx__ddx_incore", "autodir_options_c/ddx__ddx_lmax", "autodir_options_c/ddx__ddx_logfile", "autodir_options_c/ddx__ddx_maxiter", "autodir_options_c/ddx__ddx_model", "autodir_options_c/ddx__ddx_n_lebedev", "autodir_options_c/ddx__ddx_radii", "autodir_options_c/ddx__ddx_radii_scaling", "autodir_options_c/ddx__ddx_radii_set", "autodir_options_c/ddx__ddx_shift", "autodir_options_c/ddx__ddx_solute_radial_points", "autodir_options_c/ddx__ddx_solute_spherical_points", "autodir_options_c/ddx__ddx_solvation_convergence", "autodir_options_c/ddx__ddx_solvent", "autodir_options_c/ddx__ddx_solvent_epsilon", "autodir_options_c/ddx__ddx_solvent_epsilon_optical", "autodir_options_c/ddx__ddx_solvent_kappa", "autodir_options_c/detci__a_ras3_max", "autodir_options_c/detci__avg_states", "autodir_options_c/detci__avg_weights", "autodir_options_c/detci__b_ras3_max", "autodir_options_c/detci__bendazzoli", "autodir_options_c/detci__calc_s_squared", "autodir_options_c/detci__cc", "autodir_options_c/detci__cc_a_ras3_max", "autodir_options_c/detci__cc_b_ras3_max", "autodir_options_c/detci__cc_ex_level", "autodir_options_c/detci__cc_fix_external", "autodir_options_c/detci__cc_fix_external_min", "autodir_options_c/detci__cc_macro", "autodir_options_c/detci__cc_mixed", "autodir_options_c/detci__cc_ras34_max", "autodir_options_c/detci__cc_ras3_max", "autodir_options_c/detci__cc_ras4_max", "autodir_options_c/detci__cc_update_eps", "autodir_options_c/detci__cc_val_ex_level", "autodir_options_c/detci__cc_variational", "autodir_options_c/detci__cc_vecs_read", "autodir_options_c/detci__cc_vecs_write", "autodir_options_c/detci__ci_file_start", "autodir_options_c/detci__ci_maxiter", "autodir_options_c/detci__ci_num_threads", "autodir_options_c/detci__ciblks_print", "autodir_options_c/detci__collapse_size", "autodir_options_c/detci__detci_freeze_core", "autodir_options_c/detci__df_basis_mcscf", "autodir_options_c/detci__diag_method", "autodir_options_c/detci__diis", "autodir_options_c/detci__diis_freq", "autodir_options_c/detci__diis_max_vecs", "autodir_options_c/detci__diis_min_vecs", "autodir_options_c/detci__diis_start_iter", "autodir_options_c/detci__dipmom", "autodir_options_c/detci__e_convergence", "autodir_options_c/detci__ex_allow", "autodir_options_c/detci__ex_level", "autodir_options_c/detci__fci", "autodir_options_c/detci__fci_strings", "autodir_options_c/detci__filter_guess", "autodir_options_c/detci__filter_guess_det1", "autodir_options_c/detci__filter_guess_det2", "autodir_options_c/detci__filter_guess_sign", "autodir_options_c/detci__filter_zero_det", "autodir_options_c/detci__follow_root", "autodir_options_c/detci__follow_vector", "autodir_options_c/detci__guess_vector", "autodir_options_c/detci__h0_block_coupling", "autodir_options_c/detci__h0_block_coupling_size", "autodir_options_c/detci__h0_blocksize", "autodir_options_c/detci__h0_guess_size", "autodir_options_c/detci__hd_avg", "autodir_options_c/detci__hd_otf", "autodir_options_c/detci__icore", "autodir_options_c/detci__istop", "autodir_options_c/detci__lse", "autodir_options_c/detci__lse_collapse", "autodir_options_c/detci__lse_tolerance", "autodir_options_c/detci__max_num_vecs", "autodir_options_c/detci__mcscf_algorithm", "autodir_options_c/detci__mcscf_ci_cleanup", "autodir_options_c/detci__mcscf_diis_error_type", "autodir_options_c/detci__mcscf_diis_freq", "autodir_options_c/detci__mcscf_diis_max_vecs", "autodir_options_c/detci__mcscf_diis_start", "autodir_options_c/detci__mcscf_dpd_cleanup", "autodir_options_c/detci__mcscf_e_convergence", "autodir_options_c/detci__mcscf_guess", "autodir_options_c/detci__mcscf_max_rot", "autodir_options_c/detci__mcscf_maxiter", "autodir_options_c/detci__mcscf_r_convergence", "autodir_options_c/detci__mcscf_rotate", "autodir_options_c/detci__mcscf_so_start_e", "autodir_options_c/detci__mcscf_so_start_grad", "autodir_options_c/detci__mcscf_type", "autodir_options_c/detci__mixed", "autodir_options_c/detci__mixed4", "autodir_options_c/detci__mpn", "autodir_options_c/detci__mpn_order_save", "autodir_options_c/detci__mpn_schmidt", "autodir_options_c/detci__mpn_wigner", "autodir_options_c/detci__ms0", "autodir_options_c/detci__nat_orbs", "autodir_options_c/detci__no_dfile", "autodir_options_c/detci__num_amps_print", "autodir_options_c/detci__num_dets_print", "autodir_options_c/detci__num_init_vecs", "autodir_options_c/detci__num_roots", "autodir_options_c/detci__opdm", "autodir_options_c/detci__perturb_magnitude", "autodir_options_c/detci__preconditioner", "autodir_options_c/detci__r4s", "autodir_options_c/detci__r_convergence", "autodir_options_c/detci__ras34_max", "autodir_options_c/detci__ras3_max", "autodir_options_c/detci__ras4_max", "autodir_options_c/detci__reference", "autodir_options_c/detci__reference_sym", "autodir_options_c/detci__repl_otf", "autodir_options_c/detci__restart", "autodir_options_c/detci__s", "autodir_options_c/detci__sf_restrict", "autodir_options_c/detci__sigma_overlap", "autodir_options_c/detci__tdm", "autodir_options_c/detci__tpdm", "autodir_options_c/detci__update", "autodir_options_c/detci__val_ex_level", "autodir_options_c/detci__wfn", "autodir_options_c/dfep2__df_basis_ep2", "autodir_options_c/dfep2__ep2_convergence", "autodir_options_c/dfep2__ep2_maxiter", "autodir_options_c/dfep2__ep2_num_ea", "autodir_options_c/dfep2__ep2_num_ip", "autodir_options_c/dfep2__ep2_orbitals", "autodir_options_c/dfmp2__basis", "autodir_options_c/dfmp2__df_basis_mp2", "autodir_options_c/dfmp2__df_ints_io", "autodir_options_c/dfmp2__df_ints_num_threads", "autodir_options_c/dfmp2__dfmp2_mem_factor", "autodir_options_c/dfmp2__dfmp2_p2_tolerance", "autodir_options_c/dfmp2__dfmp2_p_tolerance", "autodir_options_c/dfmp2__ints_tolerance", "autodir_options_c/dfmp2__madmp2_sleep", "autodir_options_c/dfmp2__mp2_os_scale", "autodir_options_c/dfmp2__mp2_ss_scale", "autodir_options_c/dfmp2__onepdm", "autodir_options_c/dfmp2__opdm_relax", "autodir_options_c/dfocc__cc_diis_max_vecs", "autodir_options_c/dfocc__cc_diis_min_vecs", "autodir_options_c/dfocc__cc_lambda", "autodir_options_c/dfocc__cc_maxiter", "autodir_options_c/dfocc__cholesky", "autodir_options_c/dfocc__cholesky_tolerance", "autodir_options_c/dfocc__comput_s2", "autodir_options_c/dfocc__cutoff", "autodir_options_c/dfocc__do_diis", "autodir_options_c/dfocc__do_level_shift", "autodir_options_c/dfocc__do_scs", "autodir_options_c/dfocc__do_sos", "autodir_options_c/dfocc__e3_scale", "autodir_options_c/dfocc__e_convergence", "autodir_options_c/dfocc__ekt_ip", "autodir_options_c/dfocc__hess_type", "autodir_options_c/dfocc__integral_cutoff", "autodir_options_c/dfocc__level_shift", "autodir_options_c/dfocc__lineq_solver", "autodir_options_c/dfocc__max_mograd_convergence", "autodir_options_c/dfocc__mo_diis_num_vecs", "autodir_options_c/dfocc__mo_maxiter", "autodir_options_c/dfocc__mo_step_max", "autodir_options_c/dfocc__molden_write", "autodir_options_c/dfocc__mp2_amp_type", "autodir_options_c/dfocc__mp2_os_scale", "autodir_options_c/dfocc__mp2_sos_scale", "autodir_options_c/dfocc__mp2_sos_scale2", "autodir_options_c/dfocc__mp2_ss_scale", "autodir_options_c/dfocc__nat_orbs", "autodir_options_c/dfocc__occ_orbs_print", "autodir_options_c/dfocc__oeprop", "autodir_options_c/dfocc__oo_scale", "autodir_options_c/dfocc__opt_method", "autodir_options_c/dfocc__orb_opt", "autodir_options_c/dfocc__orb_resp_solver", "autodir_options_c/dfocc__orth_type", "autodir_options_c/dfocc__pcg_beta_type", "autodir_options_c/dfocc__pcg_convergence", "autodir_options_c/dfocc__pcg_maxiter", "autodir_options_c/dfocc__ppl_type", "autodir_options_c/dfocc__qchf", "autodir_options_c/dfocc__r_convergence", "autodir_options_c/dfocc__read_scf_3index", "autodir_options_c/dfocc__reg_param", "autodir_options_c/dfocc__regularization", "autodir_options_c/dfocc__remp_a", "autodir_options_c/dfocc__rms_mograd_convergence", "autodir_options_c/dfocc__scs_type", "autodir_options_c/dfocc__sos_type", "autodir_options_c/dfocc__triples_iabc_type", "autodir_options_c/dfocc__wfn_type", "autodir_options_c/dlpno__df_basis_mp2", "autodir_options_c/dlpno__dlpno_local_orbitals", "autodir_options_c/dlpno__dlpno_maxiter", "autodir_options_c/dlpno__e_convergence", "autodir_options_c/dlpno__f_cut", "autodir_options_c/dlpno__local_convergence", "autodir_options_c/dlpno__local_maxiter", "autodir_options_c/dlpno__pno_convergence", "autodir_options_c/dlpno__r_convergence", "autodir_options_c/dlpno__s_cut", "autodir_options_c/dlpno__t_cut_clmo", "autodir_options_c/dlpno__t_cut_cpao", "autodir_options_c/dlpno__t_cut_do", "autodir_options_c/dlpno__t_cut_do_ij", "autodir_options_c/dlpno__t_cut_do_pre", "autodir_options_c/dlpno__t_cut_mkn", "autodir_options_c/dlpno__t_cut_pno", "autodir_options_c/dlpno__t_cut_pre", "autodir_options_c/dmrg__dmrg_caspt2_calc", "autodir_options_c/dmrg__dmrg_caspt2_imag", "autodir_options_c/dmrg__dmrg_caspt2_ipea", "autodir_options_c/dmrg__dmrg_caspt2_orbs", "autodir_options_c/dmrg__dmrg_diis", "autodir_options_c/dmrg__dmrg_diis_write", "autodir_options_c/dmrg__dmrg_excitation", "autodir_options_c/dmrg__dmrg_irrep", "autodir_options_c/dmrg__dmrg_local_init", "autodir_options_c/dmrg__dmrg_molden_write", "autodir_options_c/dmrg__dmrg_mps_write", "autodir_options_c/dmrg__dmrg_multiplicity", "autodir_options_c/dmrg__dmrg_opdm_ao_print", "autodir_options_c/dmrg__dmrg_print_corr", "autodir_options_c/dmrg__dmrg_scf_active_space", "autodir_options_c/dmrg__dmrg_scf_diis_thr", "autodir_options_c/dmrg__dmrg_scf_grad_thr", "autodir_options_c/dmrg__dmrg_scf_max_iter", "autodir_options_c/dmrg__dmrg_scf_state_avg", "autodir_options_c/dmrg__dmrg_sweep_dvdson_rtol", "autodir_options_c/dmrg__dmrg_sweep_energy_conv", "autodir_options_c/dmrg__dmrg_sweep_max_sweeps", "autodir_options_c/dmrg__dmrg_sweep_noise_prefac", "autodir_options_c/dmrg__dmrg_sweep_states", "autodir_options_c/dmrg__dmrg_unitary_write", "autodir_options_c/efp__dertype", "autodir_options_c/efp__efp_disp", "autodir_options_c/efp__efp_disp_damping", "autodir_options_c/efp__efp_elst", "autodir_options_c/efp__efp_elst_damping", "autodir_options_c/efp__efp_exch", "autodir_options_c/efp__efp_ind", "autodir_options_c/efp__efp_ind_damping", "autodir_options_c/efp__efp_qm_elst", "autodir_options_c/efp__efp_qm_ind", "autodir_options_c/efp__print", "autodir_options_c/efp__qmefp", "autodir_options_c/findif__disp_size", "autodir_options_c/findif__fd_project", "autodir_options_c/findif__gradient_write", "autodir_options_c/findif__hessian_write", "autodir_options_c/findif__normal_modes_write", "autodir_options_c/findif__points", "autodir_options_c/fisapt__cubic_basis_tolerance", "autodir_options_c/fisapt__cubic_block_max_points", "autodir_options_c/fisapt__cubic_grid_overage", "autodir_options_c/fisapt__cubic_grid_spacing", "autodir_options_c/fisapt__d_convergence", "autodir_options_c/fisapt__fisapt_charge_completeness", "autodir_options_c/fisapt__fisapt_cube_densmat", "autodir_options_c/fisapt__fisapt_cube_linkibos", "autodir_options_c/fisapt__fisapt_cube_linkihos", "autodir_options_c/fisapt__fisapt_do_fsapt", "autodir_options_c/fisapt__fisapt_do_fsapt_disp", "autodir_options_c/fisapt__fisapt_do_plot", "autodir_options_c/fisapt__fisapt_exch_parperp", "autodir_options_c/fisapt__fisapt_fsapt_exch_scale", "autodir_options_c/fisapt__fisapt_fsapt_filepath", "autodir_options_c/fisapt__fisapt_fsapt_ind_response", "autodir_options_c/fisapt__fisapt_fsapt_ind_scale", "autodir_options_c/fisapt__fisapt_fssapt_filepath", "autodir_options_c/fisapt__fisapt_link_assignment", "autodir_options_c/fisapt__fisapt_link_ortho", "autodir_options_c/fisapt__fisapt_link_selection", "autodir_options_c/fisapt__fisapt_manual_links", "autodir_options_c/fisapt__fisapt_mem_safety_factor", "autodir_options_c/fisapt__fisapt_plot_filepath", "autodir_options_c/fisapt__ints_tolerance", "autodir_options_c/fisapt__local_convergence", "autodir_options_c/fisapt__local_ibo_condition", "autodir_options_c/fisapt__local_ibo_power", "autodir_options_c/fisapt__local_ibo_stars", "autodir_options_c/fisapt__local_ibo_stars_completeness", "autodir_options_c/fisapt__local_ibo_use_stars", "autodir_options_c/fisapt__local_maxiter", "autodir_options_c/fisapt__local_use_ghosts", "autodir_options_c/fisapt__maxiter", "autodir_options_c/fisapt__minao_basis", "autodir_options_c/fisapt__ssapt0_scale", "autodir_options_c/fnocc__active_nat_orbs", "autodir_options_c/fnocc__brueckner_maxiter", "autodir_options_c/fnocc__cc_scale_os", "autodir_options_c/fnocc__cc_scale_ss", "autodir_options_c/fnocc__cc_timings", "autodir_options_c/fnocc__cepa_level", "autodir_options_c/fnocc__cepa_no_singles", "autodir_options_c/fnocc__cholesky_tolerance", "autodir_options_c/fnocc__compute_mp4_triples", "autodir_options_c/fnocc__compute_triples", "autodir_options_c/fnocc__df_basis_cc", "autodir_options_c/fnocc__dfcc", "autodir_options_c/fnocc__diis_max_vecs", "autodir_options_c/fnocc__dipmom", "autodir_options_c/fnocc__e_convergence", "autodir_options_c/fnocc__maxiter", "autodir_options_c/fnocc__mp2_scale_os", "autodir_options_c/fnocc__mp2_scale_ss", "autodir_options_c/fnocc__nat_orbs", "autodir_options_c/fnocc__occ_percentage", "autodir_options_c/fnocc__occ_tolerance", "autodir_options_c/fnocc__r_convergence", "autodir_options_c/fnocc__run_ccsd", "autodir_options_c/fnocc__run_cepa", "autodir_options_c/fnocc__run_mp2", "autodir_options_c/fnocc__run_mp3", "autodir_options_c/fnocc__run_mp4", "autodir_options_c/fnocc__scs_ccsd", "autodir_options_c/fnocc__scs_cepa", "autodir_options_c/fnocc__scs_mp2", "autodir_options_c/fnocc__triples_low_memory", "autodir_options_c/fnocc__use_df_ints", "autodir_options_c/gdma__gdma_limit", "autodir_options_c/gdma__gdma_multipole_units", "autodir_options_c/gdma__gdma_origin", "autodir_options_c/gdma__gdma_radius", "autodir_options_c/gdma__gdma_switch", "autodir_options_c/globals__active", "autodir_options_c/globals__basis_relativistic", "autodir_options_c/globals__bench", "autodir_options_c/globals__brianqc_enable", "autodir_options_c/globals__cc_type", "autodir_options_c/globals__ci_type", "autodir_options_c/globals__cubeprop_basis_functions", "autodir_options_c/globals__cubeprop_filepath", "autodir_options_c/globals__cubeprop_isocontour_threshold", "autodir_options_c/globals__cubeprop_orbitals", "autodir_options_c/globals__cubeprop_tasks", "autodir_options_c/globals__cubic_basis_tolerance", "autodir_options_c/globals__cubic_block_max_points", "autodir_options_c/globals__cubic_grid_overage", "autodir_options_c/globals__cubic_grid_spacing", "autodir_options_c/globals__ddx", "autodir_options_c/globals__debug", "autodir_options_c/globals__dertype", "autodir_options_c/globals__df_basis_cc", "autodir_options_c/globals__die_if_not_converged", "autodir_options_c/globals__dkh_order", "autodir_options_c/globals__docc", "autodir_options_c/globals__external_potential_symmetry", "autodir_options_c/globals__freeze_core", "autodir_options_c/globals__freeze_core_policy", "autodir_options_c/globals__frozen_docc", "autodir_options_c/globals__frozen_uocc", "autodir_options_c/globals__integral_package", "autodir_options_c/globals__literal_cfour", "autodir_options_c/globals__mat_num_column_print", "autodir_options_c/globals__max_radial_moment", "autodir_options_c/globals__mbis_d_convergence", "autodir_options_c/globals__mbis_maxiter", "autodir_options_c/globals__mbis_pruning_scheme", "autodir_options_c/globals__mbis_radial_points", "autodir_options_c/globals__mbis_spherical_points", "autodir_options_c/globals__molden_with_virtual", "autodir_options_c/globals__mp2_type", "autodir_options_c/globals__mp_type", "autodir_options_c/globals__num_frozen_docc", "autodir_options_c/globals__num_frozen_uocc", "autodir_options_c/globals__parent_symmetry", "autodir_options_c/globals__pcm", "autodir_options_c/globals__pe", "autodir_options_c/globals__print", "autodir_options_c/globals__print_noons", "autodir_options_c/globals__properties", "autodir_options_c/globals__properties_origin", "autodir_options_c/globals__puream", "autodir_options_c/globals__qc_module", "autodir_options_c/globals__ras1", "autodir_options_c/globals__ras2", "autodir_options_c/globals__ras3", "autodir_options_c/globals__ras4", "autodir_options_c/globals__relativistic", "autodir_options_c/globals__restricted_docc", "autodir_options_c/globals__restricted_uocc", "autodir_options_c/globals__scf_type", "autodir_options_c/globals__screening", "autodir_options_c/globals__socc", "autodir_options_c/globals__wfn", "autodir_options_c/globals__writer_file_label", "autodir_options_c/mcscf__canonicalize_active_favg", "autodir_options_c/mcscf__canonicalize_inactive_favg", "autodir_options_c/mcscf__ci_diis", "autodir_options_c/mcscf__d_convergence", "autodir_options_c/mcscf__diis", "autodir_options_c/mcscf__diis_max_vecs", "autodir_options_c/mcscf__docc", "autodir_options_c/mcscf__e_convergence", "autodir_options_c/mcscf__favg", "autodir_options_c/mcscf__favg_start", "autodir_options_c/mcscf__follow_root", "autodir_options_c/mcscf__force_twocon", "autodir_options_c/mcscf__internal_rotations", "autodir_options_c/mcscf__level_shift", "autodir_options_c/mcscf__maxiter", "autodir_options_c/mcscf__mo_read", "autodir_options_c/mcscf__reference", "autodir_options_c/mcscf__rotate_mo_angle", "autodir_options_c/mcscf__rotate_mo_irrep", "autodir_options_c/mcscf__rotate_mo_p", "autodir_options_c/mcscf__rotate_mo_q", "autodir_options_c/mcscf__socc", "autodir_options_c/mcscf__turn_on_actv", "autodir_options_c/mcscf__wfn_sym", "autodir_options_c/mints__basis", "autodir_options_c/mints__omega_erf", "autodir_options_c/module__adc", "autodir_options_c/module__ccdensity", "autodir_options_c/module__ccenergy", "autodir_options_c/module__cceom", "autodir_options_c/module__cchbar", "autodir_options_c/module__cclambda", "autodir_options_c/module__ccresponse", "autodir_options_c/module__cctransort", "autodir_options_c/module__cctriples", "autodir_options_c/module__cfour", "autodir_options_c/module__cphf", "autodir_options_c/module__dct", "autodir_options_c/module__ddx", "autodir_options_c/module__detci", "autodir_options_c/module__dfep2", "autodir_options_c/module__dfmp2", "autodir_options_c/module__dfocc", "autodir_options_c/module__dlpno", "autodir_options_c/module__dmrg", "autodir_options_c/module__efp", "autodir_options_c/module__findif", "autodir_options_c/module__fisapt", "autodir_options_c/module__fnocc", "autodir_options_c/module__gdma", "autodir_options_c/module__globals", "autodir_options_c/module__mcscf", "autodir_options_c/module__mints", "autodir_options_c/module__mrcc", "autodir_options_c/module__occ", "autodir_options_c/module__optking", "autodir_options_c/module__pcm", "autodir_options_c/module__pe", "autodir_options_c/module__psimrcc", "autodir_options_c/module__sapt", "autodir_options_c/module__scf", "autodir_options_c/module__thermo", "autodir_options_c/mrcc__e_convergence", "autodir_options_c/mrcc__ints_tolerance", "autodir_options_c/mrcc__mrcc_level", "autodir_options_c/mrcc__mrcc_method", "autodir_options_c/mrcc__mrcc_num_doublet_roots", "autodir_options_c/mrcc__mrcc_num_singlet_roots", "autodir_options_c/mrcc__mrcc_num_triplet_roots", "autodir_options_c/mrcc__mrcc_omp_num_threads", "autodir_options_c/mrcc__mrcc_restart", "autodir_options_c/occ__cachelevel", "autodir_options_c/occ__cc_maxiter", "autodir_options_c/occ__ccl_energy", "autodir_options_c/occ__cepa_os_scale", "autodir_options_c/occ__cepa_sos_scale", "autodir_options_c/occ__cepa_ss_scale", "autodir_options_c/occ__cepa_type", "autodir_options_c/occ__cutoff", "autodir_options_c/occ__diis_max_vecs", "autodir_options_c/occ__diis_min_vecs", "autodir_options_c/occ__do_diis", "autodir_options_c/occ__do_level_shift", "autodir_options_c/occ__do_scs", "autodir_options_c/occ__do_sos", "autodir_options_c/occ__e3_scale", "autodir_options_c/occ__e_convergence", "autodir_options_c/occ__ea_poles", "autodir_options_c/occ__ekt_ea", "autodir_options_c/occ__ekt_ip", "autodir_options_c/occ__ep_ea_poles", "autodir_options_c/occ__ep_ip_poles", "autodir_options_c/occ__ep_maxiter", "autodir_options_c/occ__ip_poles", "autodir_options_c/occ__level_shift", "autodir_options_c/occ__max_mograd_convergence", "autodir_options_c/occ__mo_maxiter", "autodir_options_c/occ__mo_read", "autodir_options_c/occ__mo_step_max", "autodir_options_c/occ__mo_write", "autodir_options_c/occ__mograd_damping", "autodir_options_c/occ__mp2_os_scale", "autodir_options_c/occ__mp2_sos_scale", "autodir_options_c/occ__mp2_sos_scale2", "autodir_options_c/occ__mp2_ss_scale", "autodir_options_c/occ__nat_orbs", "autodir_options_c/occ__occ_orbs_print", "autodir_options_c/occ__oeprop", "autodir_options_c/occ__opt_method", "autodir_options_c/occ__orb_opt", "autodir_options_c/occ__orb_resp_solver", "autodir_options_c/occ__orth_type", "autodir_options_c/occ__os_scale", "autodir_options_c/occ__pcg_beta_type", "autodir_options_c/occ__pcg_convergence", "autodir_options_c/occ__pcg_maxiter", "autodir_options_c/occ__r_convergence", "autodir_options_c/occ__relaxed", "autodir_options_c/occ__remp_a", "autodir_options_c/occ__rms_mograd_convergence", "autodir_options_c/occ__scs_type", "autodir_options_c/occ__sos_type", "autodir_options_c/occ__spin_scale_type", "autodir_options_c/occ__ss_scale", "autodir_options_c/occ__symmetrize", "autodir_options_c/occ__tpdm_abcd_type", "autodir_options_c/occ__wfn_type", "autodir_options_c/optking__add_auxiliary_bonds", "autodir_options_c/optking__auxiliary_bond_factor", "autodir_options_c/optking__cart_hess_read", "autodir_options_c/optking__cartesian_sym_tolerance", "autodir_options_c/optking__consecutive_backsteps", "autodir_options_c/optking__covalent_connect", "autodir_options_c/optking__dynamic_level", "autodir_options_c/optking__ensure_bt_convergence", "autodir_options_c/optking__ext_force_bend", "autodir_options_c/optking__ext_force_cartesian", "autodir_options_c/optking__ext_force_dihedral", "autodir_options_c/optking__ext_force_distance", "autodir_options_c/optking__ext_force_oofp", "autodir_options_c/optking__flexible_g_convergence", "autodir_options_c/optking__frag_mode", "autodir_options_c/optking__frag_ref_atoms", "autodir_options_c/optking__freeze_interfrag", "autodir_options_c/optking__freeze_intrafrag", "autodir_options_c/optking__frozen_bend", "autodir_options_c/optking__frozen_cartesian", "autodir_options_c/optking__frozen_dihedral", "autodir_options_c/optking__frozen_distance", "autodir_options_c/optking__frozen_oofp", "autodir_options_c/optking__full_hess_every", "autodir_options_c/optking__g_convergence", "autodir_options_c/optking__geom_maxiter", "autodir_options_c/optking__h_bond_connect", "autodir_options_c/optking__h_guess_every", "autodir_options_c/optking__h_update_den_tol", "autodir_options_c/optking__hess_update", "autodir_options_c/optking__hess_update_limit", "autodir_options_c/optking__hess_update_limit_max", "autodir_options_c/optking__hess_update_limit_scale", "autodir_options_c/optking__hess_update_use_last", "autodir_options_c/optking__intcos_generate_exit", "autodir_options_c/optking__interfrag_collinear_tol", "autodir_options_c/optking__interfrag_coords", "autodir_options_c/optking__interfrag_dist_inv", "autodir_options_c/optking__interfrag_hess", "autodir_options_c/optking__interfrag_mode", "autodir_options_c/optking__interfrag_step_limit", "autodir_options_c/optking__interfragment_connect", "autodir_options_c/optking__intrafrag_hess", "autodir_options_c/optking__intrafrag_step_limit", "autodir_options_c/optking__intrafrag_step_limit_max", "autodir_options_c/optking__intrafrag_step_limit_min", "autodir_options_c/optking__irc_direction", "autodir_options_c/optking__irc_points", "autodir_options_c/optking__irc_step_size", "autodir_options_c/optking__max_disp_g_convergence", "autodir_options_c/optking__max_energy_g_convergence", "autodir_options_c/optking__max_force_g_convergence", "autodir_options_c/optking__opt_coordinates", "autodir_options_c/optking__opt_restart", "autodir_options_c/optking__opt_type", "autodir_options_c/optking__print_opt_params", "autodir_options_c/optking__print_trajectory_xyz_file", "autodir_options_c/optking__ranged_bend", "autodir_options_c/optking__ranged_dihedral", "autodir_options_c/optking__ranged_distance", "autodir_options_c/optking__ranged_oofp", "autodir_options_c/optking__rfo_follow_root", "autodir_options_c/optking__rfo_normalization_max", "autodir_options_c/optking__rfo_root", "autodir_options_c/optking__rms_disp_g_convergence", "autodir_options_c/optking__rms_force_g_convergence", "autodir_options_c/optking__rsrfo_alpha_max", "autodir_options_c/optking__save_optimization", "autodir_options_c/optking__step_type", "autodir_options_c/optking__test_b", "autodir_options_c/optking__test_derivative_b", "autodir_options_c/optking__write_opt_history", "autodir_options_c/optking__write_opt_result", "autodir_options_c/optking__write_trajectory", "autodir_options_c/pcm__pcm_cc_type", "autodir_options_c/pcm__pcm_scf_type", "autodir_options_c/pcm__pcmsolver_parsed_fname", "autodir_options_c/pe__border", "autodir_options_c/pe__border_n_redist", "autodir_options_c/pe__border_redist_order", "autodir_options_c/pe__border_redist_pol", "autodir_options_c/pe__border_rmin", "autodir_options_c/pe__border_rmin_unit", "autodir_options_c/pe__border_type", "autodir_options_c/pe__damp_induced", "autodir_options_c/pe__damp_multipole", "autodir_options_c/pe__damping_factor_induced", "autodir_options_c/pe__damping_factor_multipole", "autodir_options_c/pe__induced_convergence", "autodir_options_c/pe__isotropic_pol", "autodir_options_c/pe__maxiter", "autodir_options_c/pe__pe_ecp", "autodir_options_c/pe__potfile", "autodir_options_c/pe__summation_fields", "autodir_options_c/pe__tree_expansion_order", "autodir_options_c/pe__tree_theta", "autodir_options_c/psimrcc__cc_num_threads", "autodir_options_c/psimrcc__corr_ansatz", "autodir_options_c/psimrcc__corr_ccsd_t", "autodir_options_c/psimrcc__corr_charge", "autodir_options_c/psimrcc__corr_multp", "autodir_options_c/psimrcc__corr_wfn", "autodir_options_c/psimrcc__coupling", "autodir_options_c/psimrcc__coupling_terms", "autodir_options_c/psimrcc__damping_percentage", "autodir_options_c/psimrcc__diagonal_ccsd_t", "autodir_options_c/psimrcc__diagonalize_heff", "autodir_options_c/psimrcc__diis_max_vecs", "autodir_options_c/psimrcc__diis_start", "autodir_options_c/psimrcc__e_convergence", "autodir_options_c/psimrcc__favg_ccsd_t", "autodir_options_c/psimrcc__follow_root", "autodir_options_c/psimrcc__heff4", "autodir_options_c/psimrcc__heff_print", "autodir_options_c/psimrcc__lock_singlet", "autodir_options_c/psimrcc__maxiter", "autodir_options_c/psimrcc__mp2_ccsd_method", "autodir_options_c/psimrcc__mp2_guess", "autodir_options_c/psimrcc__no_singles", "autodir_options_c/psimrcc__offdiagonal_ccsd_t", "autodir_options_c/psimrcc__perturb_cbs", "autodir_options_c/psimrcc__perturb_cbs_coupling", "autodir_options_c/psimrcc__pt_energy", "autodir_options_c/psimrcc__r_convergence", "autodir_options_c/psimrcc__small_cutoff", "autodir_options_c/psimrcc__tikhonow_max", "autodir_options_c/psimrcc__tikhonow_omega", "autodir_options_c/psimrcc__tikhonow_triples", "autodir_options_c/psimrcc__triples_algorithm", "autodir_options_c/psimrcc__triples_diis", "autodir_options_c/psimrcc__use_spin_sym", "autodir_options_c/psimrcc__use_spin_symmetry", "autodir_options_c/psimrcc__wfn_sym", "autodir_options_c/psimrcc__zero_internal_amps", "autodir_options_c/sapt__aio_cphf", "autodir_options_c/sapt__aio_df_ints", "autodir_options_c/sapt__basis", "autodir_options_c/sapt__ccd_e_convergence", "autodir_options_c/sapt__ccd_maxiter", "autodir_options_c/sapt__ccd_t_convergence", "autodir_options_c/sapt__coupled_induction", "autodir_options_c/sapt__d_convergence", "autodir_options_c/sapt__denominator_algorithm", "autodir_options_c/sapt__denominator_delta", "autodir_options_c/sapt__df_basis_elst", "autodir_options_c/sapt__df_basis_sapt", "autodir_options_c/sapt__do_ccd_disp", "autodir_options_c/sapt__do_disp_exch_sinf", "autodir_options_c/sapt__do_ind30_exch_sinf", "autodir_options_c/sapt__do_ind_exch_sinf", "autodir_options_c/sapt__do_mbpt_disp", "autodir_options_c/sapt__do_third_order", "autodir_options_c/sapt__e_convergence", "autodir_options_c/sapt__exch_scale_alpha", "autodir_options_c/sapt__freeze_core", "autodir_options_c/sapt__ints_tolerance", "autodir_options_c/sapt__max_ccd_diisvecs", "autodir_options_c/sapt__maxiter", "autodir_options_c/sapt__min_ccd_diisvecs", "autodir_options_c/sapt__nat_orbs_t2", "autodir_options_c/sapt__nat_orbs_t3", "autodir_options_c/sapt__nat_orbs_v4", "autodir_options_c/sapt__occ_tolerance", "autodir_options_c/sapt__print", "autodir_options_c/sapt__sapt0_e10", "autodir_options_c/sapt__sapt0_e20disp", "autodir_options_c/sapt__sapt0_e20ind", "autodir_options_c/sapt__sapt_dft_do_dhf", "autodir_options_c/sapt__sapt_dft_do_hybrid", "autodir_options_c/sapt__sapt_dft_exch_disp_fixed_scale", "autodir_options_c/sapt__sapt_dft_exch_disp_scale_scheme", "autodir_options_c/sapt__sapt_dft_functional", "autodir_options_c/sapt__sapt_dft_grac_determination", "autodir_options_c/sapt__sapt_dft_grac_shift_a", "autodir_options_c/sapt__sapt_dft_grac_shift_b", "autodir_options_c/sapt__sapt_dft_mp2_disp_alg", "autodir_options_c/sapt__sapt_fdds_disp_leg_lambda", "autodir_options_c/sapt__sapt_fdds_disp_num_points", "autodir_options_c/sapt__sapt_fdds_v2_rho_cutoff", "autodir_options_c/sapt__sapt_level", "autodir_options_c/sapt__sapt_mem_check", "autodir_options_c/sapt__sapt_mem_factor", "autodir_options_c/sapt__sapt_mem_safety", "autodir_options_c/sapt__sapt_quiet", "autodir_options_c/scf__basis", "autodir_options_c/scf__basis_guess", "autodir_options_c/scf__cholesky_tolerance", "autodir_options_c/scf__cosx_basis_tolerance", "autodir_options_c/scf__cosx_density_tolerance", "autodir_options_c/scf__cosx_ints_tolerance", "autodir_options_c/scf__cosx_maxiter_final", "autodir_options_c/scf__cosx_overlap_fitting", "autodir_options_c/scf__cosx_pruning_scheme", "autodir_options_c/scf__cosx_radial_points_final", "autodir_options_c/scf__cosx_radial_points_initial", "autodir_options_c/scf__cosx_spherical_points_final", "autodir_options_c/scf__cosx_spherical_points_initial", "autodir_options_c/scf__d_convergence", "autodir_options_c/scf__damping_convergence", "autodir_options_c/scf__damping_percentage", "autodir_options_c/scf__df_basis_guess", "autodir_options_c/scf__df_basis_sad", "autodir_options_c/scf__df_basis_scf", "autodir_options_c/scf__df_bump_r0", "autodir_options_c/scf__df_bump_r1", "autodir_options_c/scf__df_domains", "autodir_options_c/scf__df_fitting_condition", "autodir_options_c/scf__df_ints_io", "autodir_options_c/scf__df_ints_num_threads", "autodir_options_c/scf__df_metric", "autodir_options_c/scf__df_scf_guess", "autodir_options_c/scf__df_theta", "autodir_options_c/scf__dft_alpha", "autodir_options_c/scf__dft_alpha_c", "autodir_options_c/scf__dft_basis_tolerance", "autodir_options_c/scf__dft_block_max_points", "autodir_options_c/scf__dft_block_max_radius", "autodir_options_c/scf__dft_block_min_points", "autodir_options_c/scf__dft_block_scheme", "autodir_options_c/scf__dft_bs_radius_alpha", "autodir_options_c/scf__dft_density_tolerance", "autodir_options_c/scf__dft_dispersion_parameters", "autodir_options_c/scf__dft_grac_alpha", "autodir_options_c/scf__dft_grac_beta", "autodir_options_c/scf__dft_grac_c_func", "autodir_options_c/scf__dft_grac_shift", "autodir_options_c/scf__dft_grac_x_func", "autodir_options_c/scf__dft_grid_name", "autodir_options_c/scf__dft_nuclear_scheme", "autodir_options_c/scf__dft_omega", "autodir_options_c/scf__dft_omega_c", "autodir_options_c/scf__dft_pruning_alpha", "autodir_options_c/scf__dft_pruning_scheme", "autodir_options_c/scf__dft_radial_points", "autodir_options_c/scf__dft_radial_scheme", "autodir_options_c/scf__dft_remove_distant_points", "autodir_options_c/scf__dft_spherical_points", "autodir_options_c/scf__dft_spherical_scheme", "autodir_options_c/scf__dft_v2_rho_cutoff", "autodir_options_c/scf__dft_vv10_b", "autodir_options_c/scf__dft_vv10_c", "autodir_options_c/scf__dft_vv10_postscf", "autodir_options_c/scf__dft_vv10_radial_points", "autodir_options_c/scf__dft_vv10_rho_cutoff", "autodir_options_c/scf__dft_vv10_spherical_points", "autodir_options_c/scf__dft_weights_tolerance", "autodir_options_c/scf__diis", "autodir_options_c/scf__diis_max_vecs", "autodir_options_c/scf__diis_min_vecs", "autodir_options_c/scf__diis_rms_error", "autodir_options_c/scf__diis_start", "autodir_options_c/scf__distributed_matrix", "autodir_options_c/scf__e_convergence", "autodir_options_c/scf__extern", 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"UKSFunctions", "VBase", "Vector", "Vector3", "Wavefunction", "array_variable", "array_variables", "be_quiet", "benchmark_blas1", "benchmark_blas2", "benchmark_blas3", "benchmark_disk", "benchmark_integrals", "benchmark_math", "ccdensity", "ccenergy", "cceom", "cchbar", "cclambda", "ccresponse", "cctransort", "cctriples", "clean", "clean_options", "clean_timers", "clean_variables", "close_outfile", "dct", "del_array_variable", "del_scalar_variable", "del_variable", "detci", "dfmp2", "dfocc", "dlpno", "dmrg", "doublet", "dpdbuf4", "dpdfile2", "dummy_einsums", "fcidump_tei_helper", "finalize", "flush_outfile", "fnocc", "get_active_molecule", "get_array_variable", "get_array_variables", "get_datadir", "get_global_option", "get_global_option_list", "get_local_option", "get_memory", "get_num_threads", "get_option", "get_options", "get_output_file", "get_variable", "get_variables", "get_writer_file_prefix", "git_version", "has_array_variable", "has_global_option_changed", 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"set_options", "spectrum", "state_to_atomicinput", "pcm_helper", "process_input", "prop", "properties", "compare_vibinfos", "filter_nonvib", "filter_omega_to_real", "harmonic_analysis", "hessian_symmetrize", "print_molden_vibs", "print_vibs", "thermo", "sanitize_method", "sanitize_name", "scf_helper", "scf_wavefunction_factory", "set_memory", "set_module_options", "set_options", "tdscf", "vibanal_wfn", "Appendices", "<span class=\"xref std std-term\">CUTOFF_AMPS_PRINT</span>", "<span class=\"xref std std-term\">GAUGE</span>", "<span class=\"xref std std-term\">KIND</span>", "<span class=\"xref std std-term\">MAX_NUM_VECS</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NUM_CORE_ORBITALS</span>", "<span class=\"xref std std-term\">NUM_GUESSES</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DEBUG</span>", "<span class=\"xref std std-term\">GAUGE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">OPDM_ONLY</span>", "<span class=\"xref std std-term\">OPDM_RELAX</span>", "<span class=\"xref std std-term\">PROP_ALL</span>", "<span class=\"xref std std-term\">PROP_ROOT</span>", "<span class=\"xref std std-term\">PROP_SYM</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">WRITE_NOS</span>", "<span class=\"xref std std-term\">XI</span>", "<span class=\"xref std std-term\">XI_CONNECT</span>", "<span class=\"xref std std-term\">ZETA</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">ANALYZE</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">BCCD_MAXITER</span>", "<span class=\"xref std std-term\">BRUECKNER_ORBS_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">CACHETYPE</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">CC_OS_SCALE</span>", "<span class=\"xref std std-term\">CC_SS_SCALE</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">FORCE_RESTART</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CPHF_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PAIRDEF</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_AMPS_PRINT</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NEW_TRIPLES</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">PAIR_ENERGIES_PRINT</span>", "<span class=\"xref std std-term\">PROPERTY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">SCS_CCSD</span>", "<span class=\"xref std std-term\">SCS_MP2</span>", "<span class=\"xref std std-term\">SCSN_MP2</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">T2_COUPLED</span>", "<span class=\"xref std std-term\">T3_WS_INCORE</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">CACHETYPE</span>", "<span class=\"xref std std-term\">CC3_FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">COLLAPSE_WITH_LAST</span>", "<span class=\"xref std std-term\">COLLAPSE_WITH_LAST_CC3</span>", "<span class=\"xref std std-term\">COMPLEX_TOLERANCE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EOM_GUESS</span>", "<span class=\"xref std std-term\">EOM_REFERENCE</span>", "<span class=\"xref std std-term\">EXCITATION_RANGE</span>", "<span class=\"xref std std-term\">FULL_MATRIX</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_DO_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PRECONDITIONER</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NEW_TRIPLES</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">OVERLAP_CHECK</span>", "<span class=\"xref std std-term\">PROP_ROOT</span>", "<span class=\"xref std std-term\">PROP_SYM</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART_EOM_CC3</span>", "<span class=\"xref std std-term\">RHF_TRIPLETS</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SCHMIDT_ADD_RESIDUAL_TOLERANCE</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">SINGLES_PRINT</span>", "<span class=\"xref std std-term\">SS_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">SS_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">SS_SKIP_DIAG</span>", "<span class=\"xref std std-term\">SS_VECS_PER_ROOT</span>", "<span class=\"xref std std-term\">T3_WS_INCORE</span>", "<span class=\"xref std std-term\">VECS_CC3</span>", "<span class=\"xref std std-term\">VECS_PER_ROOT</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">EOM_REFERENCE</span>", "<span class=\"xref std std-term\">T_AMPS</span>", "<span class=\"xref std std-term\">WABEI_LOWDISK</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">JOBTYPE</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CPHF_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PAIRDEF</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">PROP_ALL</span>", "<span class=\"xref std std-term\">PROP_ROOT</span>", "<span class=\"xref std std-term\">PROP_SYM</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SEKINO</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">ZETA</span>", "<span class=\"xref std std-term\">ABCD</span>", "<span class=\"xref std std-term\">ANALYZE</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">GAUGE</span>", "<span class=\"xref std std-term\">LINEAR</span>", "<span class=\"xref std std-term\">LOCAL</span>", "<span class=\"xref std std-term\">LOCAL_CPHF_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_CUTOFF</span>", "<span class=\"xref std std-term\">LOCAL_FILTER_SINGLES</span>", "<span class=\"xref std std-term\">LOCAL_METHOD</span>", "<span class=\"xref std std-term\">LOCAL_PAIRDEF</span>", "<span class=\"xref std std-term\">LOCAL_WEAKP</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">OMEGA</span>", "<span class=\"xref std std-term\">PROPERTY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">SEKINO</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DELETE_TEI</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RUN_CCTRANSORT</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">SEMICANONICAL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">CFOUR_ABCDTYPE</span>", "<span class=\"xref std std-term\">CFOUR_ACTIVE_ORBI</span>", "<span class=\"xref std std-term\">CFOUR_ANH_ALGORITHM</span>", "<span class=\"xref std std-term\">CFOUR_ANH_DERIVATIVES</span>", "<span class=\"xref std std-term\">CFOUR_ANH_STEPSIZE</span>", "<span class=\"xref std std-term\">CFOUR_ANH_SYMMETRY</span>", "<span class=\"xref std std-term\">CFOUR_ANHARMONIC</span>", "<span class=\"xref std std-term\">CFOUR_AO_LADDERS</span>", "<span class=\"xref std std-term\">CFOUR_AV_SCF</span>", "<span class=\"xref std std-term\">CFOUR_BASIS</span>", "<span class=\"xref std std-term\">CFOUR_BRUCK_CONV</span>", "<span class=\"xref std std-term\">CFOUR_BRUECKNER</span>", "<span class=\"xref std std-term\">CFOUR_CACHE_RECS</span>", "<span class=\"xref std std-term\">CFOUR_CALC_LEVEL</span>", "<span class=\"xref std std-term\">CFOUR_CC_CONV</span>", "<span class=\"xref std std-term\">CFOUR_CC_EXPORDER</span>", "<span class=\"xref std std-term\">CFOUR_CC_EXTRAPOLATION</span>", "<span class=\"xref std std-term\">CFOUR_CC_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_CC_PROGRAM</span>", "<span class=\"xref std std-term\">CFOUR_CHARGE</span>", "<span class=\"xref std std-term\">CFOUR_CIS_CONV</span>", "<span class=\"xref std std-term\">CFOUR_CONTINUUM</span>", "<span class=\"xref std std-term\">CFOUR_CONTRACTION</span>", "<span class=\"xref std std-term\">CFOUR_CONVERGENCE</span>", "<span class=\"xref std std-term\">CFOUR_COORDINATES</span>", "<span class=\"xref std std-term\">CFOUR_CORE_ORBITALS</span>", "<span class=\"xref std std-term\">CFOUR_CPHF_CONVER</span>", "<span class=\"xref std std-term\">CFOUR_CPHF_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_CURVILINEAR</span>", "<span class=\"xref std std-term\">CFOUR_DBOC</span>", "<span class=\"xref std std-term\">CFOUR_DCT</span>", "<span class=\"xref std std-term\">CFOUR_DERIV_LEVEL</span>", "<span class=\"xref std std-term\">CFOUR_DIFF_TYPE</span>", "<span class=\"xref std std-term\">CFOUR_DROPMO</span>", "<span class=\"xref std std-term\">CFOUR_ECP</span>", "<span class=\"xref std std-term\">CFOUR_EIGENVECTOR</span>", "<span class=\"xref std std-term\">CFOUR_EL_ANHARM</span>", "<span class=\"xref std std-term\">CFOUR_EOM_NONIT</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_CONV</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_PROP</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_SYM</span>", "<span class=\"xref std std-term\">CFOUR_ESTATE_TRANS</span>", "<span class=\"xref std std-term\">CFOUR_EVAL_HESS</span>", "<span class=\"xref std std-term\">CFOUR_EXCITATION</span>", "<span class=\"xref std std-term\">CFOUR_EXCITE</span>", "<span class=\"xref std std-term\">CFOUR_FC_FIELD</span>", "<span class=\"xref std std-term\">CFOUR_FD_CALCTYPE</span>", "<span class=\"xref std std-term\">CFOUR_FD_IRREPS</span>", "<span class=\"xref std std-term\">CFOUR_FD_PROJECT</span>", "<span class=\"xref std std-term\">CFOUR_FD_STEPSIZE</span>", "<span class=\"xref std std-term\">CFOUR_FD_USEGROUP</span>", "<span class=\"xref std std-term\">CFOUR_FILE_RECSIZ</span>", "<span class=\"xref std std-term\">CFOUR_FILE_STRIPE</span>", "<span class=\"xref std std-term\">CFOUR_FINITE_PERTURBATION</span>", "<span class=\"xref std std-term\">CFOUR_FOCK</span>", "<span class=\"xref std std-term\">CFOUR_FREQ_ALGORITHM</span>", "<span class=\"xref std std-term\">CFOUR_FROZEN_CORE</span>", "<span class=\"xref std std-term\">CFOUR_FROZEN_VIRT</span>", "<span class=\"xref std std-term\">CFOUR_GAMMA_ABCD</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_1</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_2</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_3</span>", "<span class=\"xref std std-term\">CFOUR_GENBAS_4</span>", "<span class=\"xref std std-term\">CFOUR_GEO_CONV</span>", "<span class=\"xref std std-term\">CFOUR_GEO_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_GEO_MAXSTEP</span>", "<span class=\"xref std std-term\">CFOUR_GEO_METHOD</span>", "<span class=\"xref std std-term\">CFOUR_GIAO</span>", "<span class=\"xref std std-term\">CFOUR_GRID</span>", "<span class=\"xref std std-term\">CFOUR_GUESS</span>", "<span class=\"xref std std-term\">CFOUR_HBAR</span>", "<span class=\"xref std std-term\">CFOUR_HFSTABILITY</span>", "<span class=\"xref std std-term\">CFOUR_INCORE</span>", "<span class=\"xref std std-term\">CFOUR_INPUT_MRCC</span>", "<span class=\"xref std std-term\">CFOUR_INTEGRALS</span>", "<span class=\"xref std std-term\">CFOUR_JODA_PRINT</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_CONV</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_MAXCY</span>", "<span class=\"xref std std-term\">CFOUR_LINEQ_TYPE</span>", "<span class=\"xref std std-term\">CFOUR_LOCK_ORBOCC</span>", "<span class=\"xref std std-term\">CFOUR_MAXSTEP</span>", "<span class=\"xref std std-term\">CFOUR_MEM_UNIT</span>", "<span class=\"xref std std-term\">CFOUR_MEMORY_SIZE</span>", "<span class=\"xref std std-term\">CFOUR_METHOD</span>", "<span class=\"xref std std-term\">CFOUR_MRCC</span>", "<span class=\"xref std std-term\">CFOUR_MULTIPLICITY</span>", "<span class=\"xref std std-term\">CFOUR_NACOUPLING</span>", "<span class=\"xref std std-term\">CFOUR_NEGEVAL</span>", "<span class=\"xref std std-term\">CFOUR_NEWNORM</span>", "<span class=\"xref std std-term\">CFOUR_NONHF</span>", "<span class=\"xref std std-term\">CFOUR_NTOP_TAMP</span>", "<span class=\"xref std std-term\">CFOUR_OCCUPATION</span>", "<span class=\"xref std std-term\">CFOUR_OMP_NUM_THREADS</span>", "<span class=\"xref std std-term\">CFOUR_OPEN-SHELL</span>", "<span class=\"xref std std-term\">CFOUR_OPT_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_ORBITALS</span>", "<span class=\"xref std std-term\">CFOUR_PERT_ORB</span>", "<span class=\"xref std std-term\">CFOUR_POINTS</span>", "<span class=\"xref std std-term\">CFOUR_PRINT</span>", "<span class=\"xref std std-term\">CFOUR_PROP_INTEGRAL</span>", "<span class=\"xref std std-term\">CFOUR_PROPS</span>", "<span class=\"xref std std-term\">CFOUR_QRHF_GENERAL</span>", "<span class=\"xref std std-term\">CFOUR_QRHF_ORBITAL</span>", "<span class=\"xref std std-term\">CFOUR_QRHFGUES</span>", "<span class=\"xref std std-term\">CFOUR_RAMAN_INT</span>", "<span class=\"xref std std-term\">CFOUR_RAMAN_ORB</span>", "<span class=\"xref std std-term\">CFOUR_RDO</span>", "<span class=\"xref std std-term\">CFOUR_REFERENCE</span>", "<span class=\"xref std std-term\">CFOUR_RELATIVISTIC</span>", "<span class=\"xref std std-term\">CFOUR_RELAX_DENS</span>", "<span class=\"xref std std-term\">CFOUR_RES_RAMAN</span>", "<span class=\"xref std std-term\">CFOUR_RESTART_CC</span>", "<span class=\"xref std std-term\">CFOUR_ROT_EVEC</span>", "<span class=\"xref std std-term\">CFOUR_SAVE_INTS</span>", "<span class=\"xref std std-term\">CFOUR_SCALE_ON</span>", "<span class=\"xref std std-term\">CFOUR_SCF_CONV</span>", "<span class=\"xref std std-term\">CFOUR_SCF_DAMPING</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXPORDER</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXPSTART</span>", "<span class=\"xref std std-term\">CFOUR_SCF_EXTRAPOLATION</span>", "<span class=\"xref std std-term\">CFOUR_SCF_MAXCYC</span>", "<span class=\"xref std std-term\">CFOUR_SD_FIELD</span>", "<span class=\"xref std std-term\">CFOUR_SPHERICAL</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_FLIP</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_ORBIT</span>", "<span class=\"xref std std-term\">CFOUR_SPIN_SCAL</span>", "<span class=\"xref std std-term\">CFOUR_SPINROTATION</span>", "<span class=\"xref std std-term\">CFOUR_SUBGROUP</span>", "<span class=\"xref std std-term\">CFOUR_SYM_CHECK</span>", "<span class=\"xref std std-term\">CFOUR_SYMMETRY</span>", "<span class=\"xref std std-term\">CFOUR_T3_EXTRAPOL</span>", "<span class=\"xref std std-term\">CFOUR_TAMP_SUM</span>", "<span class=\"xref std std-term\">CFOUR_THERMOCHEMISTRY</span>", "<span class=\"xref std std-term\">CFOUR_TRANS_INV</span>", "<span class=\"xref std std-term\">CFOUR_TREAT_PERT</span>", "<span class=\"xref std std-term\">CFOUR_UIJ_THRESHOLD</span>", "<span class=\"xref std std-term\">CFOUR_UNITS</span>", "<span class=\"xref std std-term\">CFOUR_UPDATE_HESSIAN</span>", "<span class=\"xref std std-term\">CFOUR_VIBRATION</span>", "<span class=\"xref std std-term\">CFOUR_VTRAN</span>", "<span class=\"xref std std-term\">CFOUR_XFIELD</span>", "<span class=\"xref std std-term\">CFOUR_XFORM_TOL</span>", "<span class=\"xref std std-term\">CFOUR_YFIELD</span>", "<span class=\"xref std std-term\">CFOUR_ZFIELD</span>", "<span class=\"xref std std-term\">TRANSLATE_PSI4</span>", "<span class=\"xref std std-term\">CPHF_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">CPHF_TASKS</span>", "<span class=\"xref std std-term\">DEBUG</span>", "<span class=\"xref std std-term\">DF_BASIS_SCF</span>", "<span class=\"xref std std-term\">EXPLICIT_HAMILTONIAN</span>", "<span class=\"xref std std-term\">MODULE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">SCF_TYPE</span>", "<span class=\"xref std std-term\">SOLVER_CONVERGENCE</span>", "<span class=\"xref std std-term\">SOLVER_MAXITER</span>", "<span class=\"xref std std-term\">SOLVER_N_GUESS</span>", "<span class=\"xref std std-term\">SOLVER_PRECONDITION</span>", "<span class=\"xref std std-term\">ALGORITHM</span>", "<span class=\"xref std std-term\">AO_BASIS</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DCT_FUNCTIONAL</span>", "<span class=\"xref std std-term\">DCT_GUESS</span>", "<span class=\"xref std std-term\">DCT_TYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_DCT</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_START_CONVERGENCE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">ENERGY_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">GUESS_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">ODC_GUESS</span>", "<span class=\"xref std std-term\">OPDM</span>", "<span class=\"xref std std-term\">ORBITAL_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">QC_COUPLING</span>", "<span class=\"xref std std-term\">QC_TYPE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">RELAX_GUESS_ORBITALS</span>", "<span class=\"xref std std-term\">RESPONSE_ALGORITHM</span>", "<span class=\"xref std std-term\">STABILITY_ADD_VECTORS</span>", "<span class=\"xref std std-term\">STABILITY_AUGMENT_SPACE_TOL</span>", "<span class=\"xref std std-term\">STABILITY_CHECK</span>", "<span class=\"xref std std-term\">STABILITY_CONVERGENCE</span>", "<span class=\"xref std std-term\">STABILITY_MAX_SPACE_SIZE</span>", "<span class=\"xref std std-term\">STABILITY_N_EIGENVALUES</span>", "<span class=\"xref std std-term\">STABILITY_N_GUESS_VECTORS</span>", "<span class=\"xref std std-term\">THREE_PARTICLE</span>", "<span class=\"xref std std-term\">TIKHONOW_OMEGA</span>", "<span class=\"xref std std-term\">DDX_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DDX_ETA</span>", "<span class=\"xref std std-term\">DDX_FMM</span>", "<span class=\"xref std std-term\">DDX_FMM_LOCAL_LMAX</span>", "<span class=\"xref std std-term\">DDX_FMM_MULTIPOLE_LMAX</span>", "<span class=\"xref std std-term\">DDX_INCORE</span>", "<span class=\"xref std std-term\">DDX_LMAX</span>", "<span class=\"xref std std-term\">DDX_LOGFILE</span>", "<span class=\"xref std std-term\">DDX_MAXITER</span>", "<span class=\"xref std std-term\">DDX_MODEL</span>", "<span class=\"xref std std-term\">DDX_N_LEBEDEV</span>", "<span class=\"xref std std-term\">DDX_RADII</span>", "<span class=\"xref std std-term\">DDX_RADII_SCALING</span>", "<span class=\"xref std std-term\">DDX_RADII_SET</span>", "<span class=\"xref std std-term\">DDX_SHIFT</span>", "<span class=\"xref std std-term\">DDX_SOLUTE_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DDX_SOLUTE_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DDX_SOLVATION_CONVERGENCE</span>", "<span class=\"xref std std-term\">DDX_SOLVENT</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_EPSILON</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_EPSILON_OPTICAL</span>", "<span class=\"xref std std-term\">DDX_SOLVENT_KAPPA</span>", "<span class=\"xref std std-term\">A_RAS3_MAX</span>", "<span class=\"xref std std-term\">AVG_STATES</span>", "<span class=\"xref std std-term\">AVG_WEIGHTS</span>", "<span class=\"xref std std-term\">B_RAS3_MAX</span>", "<span class=\"xref std std-term\">BENDAZZOLI</span>", "<span class=\"xref std std-term\">CALC_S_SQUARED</span>", "<span class=\"xref std std-term\">CC</span>", "<span class=\"xref std std-term\">CC_A_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_B_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_EX_LEVEL</span>", "<span class=\"xref std std-term\">CC_FIX_EXTERNAL</span>", "<span class=\"xref std std-term\">CC_FIX_EXTERNAL_MIN</span>", "<span class=\"xref std std-term\">CC_MACRO</span>", "<span class=\"xref std std-term\">CC_MIXED</span>", "<span class=\"xref std std-term\">CC_RAS34_MAX</span>", "<span class=\"xref std std-term\">CC_RAS3_MAX</span>", "<span class=\"xref std std-term\">CC_RAS4_MAX</span>", "<span class=\"xref std std-term\">CC_UPDATE_EPS</span>", "<span class=\"xref std std-term\">CC_VAL_EX_LEVEL</span>", "<span class=\"xref std std-term\">CC_VARIATIONAL</span>", "<span class=\"xref std std-term\">CC_VECS_READ</span>", "<span class=\"xref std std-term\">CC_VECS_WRITE</span>", "<span class=\"xref std std-term\">CI_FILE_START</span>", "<span class=\"xref std std-term\">CI_MAXITER</span>", "<span class=\"xref std std-term\">CI_NUM_THREADS</span>", "<span class=\"xref std std-term\">CIBLKS_PRINT</span>", "<span class=\"xref std std-term\">COLLAPSE_SIZE</span>", "<span class=\"xref std std-term\">DETCI_FREEZE_CORE</span>", "<span class=\"xref std std-term\">DF_BASIS_MCSCF</span>", "<span class=\"xref std std-term\">DIAG_METHOD</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_FREQ</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_START_ITER</span>", "<span class=\"xref std std-term\">DIPMOM</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EX_ALLOW</span>", "<span class=\"xref std std-term\">EX_LEVEL</span>", "<span class=\"xref std std-term\">FCI</span>", "<span class=\"xref std std-term\">FCI_STRINGS</span>", "<span class=\"xref std std-term\">FILTER_GUESS</span>", "<span class=\"xref std std-term\">FILTER_GUESS_DET1</span>", "<span class=\"xref std std-term\">FILTER_GUESS_DET2</span>", "<span class=\"xref std std-term\">FILTER_GUESS_SIGN</span>", "<span class=\"xref std std-term\">FILTER_ZERO_DET</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">FOLLOW_VECTOR</span>", "<span class=\"xref std std-term\">GUESS_VECTOR</span>", "<span class=\"xref std std-term\">H0_BLOCK_COUPLING</span>", "<span class=\"xref std std-term\">H0_BLOCK_COUPLING_SIZE</span>", "<span class=\"xref std std-term\">H0_BLOCKSIZE</span>", "<span class=\"xref std std-term\">H0_GUESS_SIZE</span>", "<span class=\"xref std std-term\">HD_AVG</span>", "<span class=\"xref std std-term\">HD_OTF</span>", "<span class=\"xref std std-term\">ICORE</span>", "<span class=\"xref std std-term\">ISTOP</span>", "<span class=\"xref std std-term\">LSE</span>", "<span class=\"xref std std-term\">LSE_COLLAPSE</span>", "<span class=\"xref std std-term\">LSE_TOLERANCE</span>", "<span class=\"xref std std-term\">MAX_NUM_VECS</span>", "<span class=\"xref std std-term\">MCSCF_ALGORITHM</span>", "<span class=\"xref std std-term\">MCSCF_CI_CLEANUP</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_ERROR_TYPE</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_FREQ</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">MCSCF_DIIS_START</span>", "<span class=\"xref std std-term\">MCSCF_DPD_CLEANUP</span>", "<span class=\"xref std std-term\">MCSCF_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">MCSCF_GUESS</span>", "<span class=\"xref std std-term\">MCSCF_MAX_ROT</span>", "<span class=\"xref std std-term\">MCSCF_MAXITER</span>", "<span class=\"xref std std-term\">MCSCF_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">MCSCF_ROTATE</span>", "<span class=\"xref std std-term\">MCSCF_SO_START_E</span>", "<span class=\"xref std std-term\">MCSCF_SO_START_GRAD</span>", "<span class=\"xref std std-term\">MCSCF_TYPE</span>", "<span class=\"xref std std-term\">MIXED</span>", "<span class=\"xref std std-term\">MIXED4</span>", "<span class=\"xref std std-term\">MPN</span>", "<span class=\"xref std std-term\">MPN_ORDER_SAVE</span>", "<span class=\"xref std std-term\">MPN_SCHMIDT</span>", "<span class=\"xref std std-term\">MPN_WIGNER</span>", "<span class=\"xref std std-term\">MS0</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">NO_DFILE</span>", "<span class=\"xref std std-term\">NUM_AMPS_PRINT</span>", "<span class=\"xref std std-term\">NUM_DETS_PRINT</span>", "<span class=\"xref std std-term\">NUM_INIT_VECS</span>", "<span class=\"xref std std-term\">NUM_ROOTS</span>", "<span class=\"xref std std-term\">OPDM</span>", "<span class=\"xref std std-term\">PERTURB_MAGNITUDE</span>", "<span class=\"xref std std-term\">PRECONDITIONER</span>", "<span class=\"xref std std-term\">R4S</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RAS34_MAX</span>", "<span class=\"xref std std-term\">RAS3_MAX</span>", "<span class=\"xref std std-term\">RAS4_MAX</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">REFERENCE_SYM</span>", "<span class=\"xref std std-term\">REPL_OTF</span>", "<span class=\"xref std std-term\">RESTART</span>", "<span class=\"xref std std-term\">S</span>", "<span class=\"xref std std-term\">SF_RESTRICT</span>", "<span class=\"xref std std-term\">SIGMA_OVERLAP</span>", "<span class=\"xref std std-term\">TDM</span>", "<span class=\"xref std std-term\">TPDM</span>", "<span class=\"xref std std-term\">UPDATE</span>", "<span class=\"xref std std-term\">VAL_EX_LEVEL</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">DF_BASIS_EP2</span>", "<span class=\"xref std std-term\">EP2_CONVERGENCE</span>", "<span class=\"xref std std-term\">EP2_MAXITER</span>", "<span class=\"xref std std-term\">EP2_NUM_EA</span>", "<span class=\"xref std std-term\">EP2_NUM_IP</span>", "<span class=\"xref std std-term\">EP2_ORBITALS</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">DF_BASIS_MP2</span>", "<span class=\"xref std std-term\">DF_INTS_IO</span>", "<span class=\"xref std std-term\">DF_INTS_NUM_THREADS</span>", "<span class=\"xref std std-term\">DFMP2_MEM_FACTOR</span>", "<span class=\"xref std std-term\">DFMP2_P2_TOLERANCE</span>", "<span class=\"xref std std-term\">DFMP2_P_TOLERANCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MADMP2_SLEEP</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">ONEPDM</span>", "<span class=\"xref std std-term\">OPDM_RELAX</span>", "<span class=\"xref std std-term\">CC_DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">CC_DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">CC_LAMBDA</span>", "<span class=\"xref std std-term\">CC_MAXITER</span>", "<span class=\"xref std std-term\">CHOLESKY</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COMPUT_S2</span>", "<span class=\"xref std std-term\">CUTOFF</span>", "<span class=\"xref std std-term\">DO_DIIS</span>", "<span class=\"xref std std-term\">DO_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">DO_SCS</span>", "<span class=\"xref std std-term\">DO_SOS</span>", "<span class=\"xref std std-term\">E3_SCALE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EKT_IP</span>", "<span class=\"xref std std-term\">HESS_TYPE</span>", "<span class=\"xref std std-term\">INTEGRAL_CUTOFF</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">LINEQ_SOLVER</span>", "<span class=\"xref std std-term\">MAX_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">MO_DIIS_NUM_VECS</span>", "<span class=\"xref std std-term\">MO_MAXITER</span>", "<span class=\"xref std std-term\">MO_STEP_MAX</span>", "<span class=\"xref std std-term\">MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">MP2_AMP_TYPE</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE2</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_ORBS_PRINT</span>", "<span class=\"xref std std-term\">OEPROP</span>", "<span class=\"xref std std-term\">OO_SCALE</span>", "<span class=\"xref std std-term\">OPT_METHOD</span>", "<span class=\"xref std std-term\">ORB_OPT</span>", "<span class=\"xref std std-term\">ORB_RESP_SOLVER</span>", "<span class=\"xref std std-term\">ORTH_TYPE</span>", "<span class=\"xref std std-term\">PCG_BETA_TYPE</span>", "<span class=\"xref std std-term\">PCG_CONVERGENCE</span>", "<span class=\"xref std std-term\">PCG_MAXITER</span>", "<span class=\"xref std std-term\">PPL_TYPE</span>", "<span class=\"xref std std-term\">QCHF</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">READ_SCF_3INDEX</span>", "<span class=\"xref std std-term\">REG_PARAM</span>", "<span class=\"xref std std-term\">REGULARIZATION</span>", "<span class=\"xref std std-term\">REMP_A</span>", "<span class=\"xref std std-term\">RMS_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">SCS_TYPE</span>", "<span class=\"xref std std-term\">SOS_TYPE</span>", "<span class=\"xref std std-term\">TRIPLES_IABC_TYPE</span>", "<span class=\"xref std std-term\">WFN_TYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_MP2</span>", "<span class=\"xref std std-term\">DLPNO_LOCAL_ORBITALS</span>", "<span class=\"xref std std-term\">DLPNO_MAXITER</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">F_CUT</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">PNO_CONVERGENCE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">S_CUT</span>", "<span class=\"xref std std-term\">T_CUT_CLMO</span>", "<span class=\"xref std std-term\">T_CUT_CPAO</span>", "<span class=\"xref std std-term\">T_CUT_DO</span>", "<span class=\"xref std std-term\">T_CUT_DO_IJ</span>", "<span class=\"xref std std-term\">T_CUT_DO_PRE</span>", "<span class=\"xref std std-term\">T_CUT_MKN</span>", "<span class=\"xref std std-term\">T_CUT_PNO</span>", "<span class=\"xref std std-term\">T_CUT_PRE</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_CALC</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_IMAG</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_IPEA</span>", "<span class=\"xref std std-term\">DMRG_CASPT2_ORBS</span>", "<span class=\"xref std std-term\">DMRG_DIIS</span>", "<span class=\"xref std std-term\">DMRG_DIIS_WRITE</span>", "<span class=\"xref std std-term\">DMRG_EXCITATION</span>", "<span class=\"xref std std-term\">DMRG_IRREP</span>", "<span class=\"xref std std-term\">DMRG_LOCAL_INIT</span>", "<span class=\"xref std std-term\">DMRG_MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">DMRG_MPS_WRITE</span>", "<span class=\"xref std std-term\">DMRG_MULTIPLICITY</span>", "<span class=\"xref std std-term\">DMRG_OPDM_AO_PRINT</span>", "<span class=\"xref std std-term\">DMRG_PRINT_CORR</span>", "<span class=\"xref std std-term\">DMRG_SCF_ACTIVE_SPACE</span>", "<span class=\"xref std std-term\">DMRG_SCF_DIIS_THR</span>", "<span class=\"xref std std-term\">DMRG_SCF_GRAD_THR</span>", "<span class=\"xref std std-term\">DMRG_SCF_MAX_ITER</span>", "<span class=\"xref std std-term\">DMRG_SCF_STATE_AVG</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_DVDSON_RTOL</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_ENERGY_CONV</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_MAX_SWEEPS</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_NOISE_PREFAC</span>", "<span class=\"xref std std-term\">DMRG_SWEEP_STATES</span>", "<span class=\"xref std std-term\">DMRG_UNITARY_WRITE</span>", "<span class=\"xref std std-term\">DERTYPE</span>", "<span class=\"xref std std-term\">EFP_DISP</span>", "<span class=\"xref std std-term\">EFP_DISP_DAMPING</span>", "<span class=\"xref std std-term\">EFP_ELST</span>", "<span class=\"xref std std-term\">EFP_ELST_DAMPING</span>", "<span class=\"xref std std-term\">EFP_EXCH</span>", "<span class=\"xref std std-term\">EFP_IND</span>", "<span class=\"xref std std-term\">EFP_IND_DAMPING</span>", "<span class=\"xref std std-term\">EFP_QM_ELST</span>", "<span class=\"xref std std-term\">EFP_QM_IND</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">QMEFP</span>", "<span class=\"xref std std-term\">DISP_SIZE</span>", "<span class=\"xref std std-term\">FD_PROJECT</span>", "<span class=\"xref std std-term\">GRADIENT_WRITE</span>", "<span class=\"xref std std-term\">HESSIAN_WRITE</span>", "<span class=\"xref std std-term\">NORMAL_MODES_WRITE</span>", "<span class=\"xref std std-term\">POINTS</span>", "<span class=\"xref std std-term\">CUBIC_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">CUBIC_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">CUBIC_GRID_OVERAGE</span>", "<span class=\"xref std std-term\">CUBIC_GRID_SPACING</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">FISAPT_CHARGE_COMPLETENESS</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_DENSMAT</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_LINKIBOS</span>", "<span class=\"xref std std-term\">FISAPT_CUBE_LINKIHOS</span>", "<span class=\"xref std std-term\">FISAPT_DO_FSAPT</span>", "<span class=\"xref std std-term\">FISAPT_DO_FSAPT_DISP</span>", "<span class=\"xref std std-term\">FISAPT_DO_PLOT</span>", "<span class=\"xref std std-term\">FISAPT_EXCH_PARPERP</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_EXCH_SCALE</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_FILEPATH</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_IND_RESPONSE</span>", "<span class=\"xref std std-term\">FISAPT_FSAPT_IND_SCALE</span>", "<span class=\"xref std std-term\">FISAPT_FSSAPT_FILEPATH</span>", "<span class=\"xref std std-term\">FISAPT_LINK_ASSIGNMENT</span>", "<span class=\"xref std std-term\">FISAPT_LINK_ORTHO</span>", "<span class=\"xref std std-term\">FISAPT_LINK_SELECTION</span>", "<span class=\"xref std std-term\">FISAPT_MANUAL_LINKS</span>", "<span class=\"xref std std-term\">FISAPT_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">FISAPT_PLOT_FILEPATH</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_IBO_CONDITION</span>", "<span class=\"xref std std-term\">LOCAL_IBO_POWER</span>", "<span class=\"xref std std-term\">LOCAL_IBO_STARS</span>", "<span class=\"xref std std-term\">LOCAL_IBO_STARS_COMPLETENESS</span>", "<span class=\"xref std std-term\">LOCAL_IBO_USE_STARS</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">LOCAL_USE_GHOSTS</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MINAO_BASIS</span>", "<span class=\"xref std std-term\">SSAPT0_SCALE</span>", "<span class=\"xref std std-term\">ACTIVE_NAT_ORBS</span>", "<span class=\"xref std std-term\">BRUECKNER_MAXITER</span>", "<span class=\"xref std std-term\">CC_SCALE_OS</span>", "<span class=\"xref std std-term\">CC_SCALE_SS</span>", "<span class=\"xref std std-term\">CC_TIMINGS</span>", "<span class=\"xref std std-term\">CEPA_LEVEL</span>", "<span class=\"xref std std-term\">CEPA_NO_SINGLES</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COMPUTE_MP4_TRIPLES</span>", "<span class=\"xref std std-term\">COMPUTE_TRIPLES</span>", "<span class=\"xref std std-term\">DF_BASIS_CC</span>", "<span class=\"xref std std-term\">DFCC</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIPMOM</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_SCALE_OS</span>", "<span class=\"xref std std-term\">MP2_SCALE_SS</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_PERCENTAGE</span>", "<span class=\"xref std std-term\">OCC_TOLERANCE</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RUN_CCSD</span>", "<span class=\"xref std std-term\">RUN_CEPA</span>", "<span class=\"xref std std-term\">RUN_MP2</span>", "<span class=\"xref std std-term\">RUN_MP3</span>", "<span class=\"xref std std-term\">RUN_MP4</span>", "<span class=\"xref std std-term\">SCS_CCSD</span>", "<span class=\"xref std std-term\">SCS_CEPA</span>", "<span class=\"xref std std-term\">SCS_MP2</span>", "<span class=\"xref std std-term\">TRIPLES_LOW_MEMORY</span>", "<span class=\"xref std std-term\">USE_DF_INTS</span>", "<span class=\"xref std std-term\">GDMA_LIMIT</span>", "<span class=\"xref std std-term\">GDMA_MULTIPOLE_UNITS</span>", "<span class=\"xref std std-term\">GDMA_ORIGIN</span>", "<span class=\"xref std std-term\">GDMA_RADIUS</span>", "<span class=\"xref std std-term\">GDMA_SWITCH</span>", "<span class=\"xref std std-term\">ACTIVE</span>", "<span class=\"xref std std-term\">BASIS_RELATIVISTIC</span>", "<span class=\"xref std std-term\">BENCH</span>", "<span class=\"xref std std-term\">BRIANQC_ENABLE</span>", "<span class=\"xref std std-term\">CC_TYPE</span>", "<span class=\"xref std std-term\">CI_TYPE</span>", "<span class=\"xref std std-term\">CUBEPROP_BASIS_FUNCTIONS</span>", "<span class=\"xref std std-term\">CUBEPROP_FILEPATH</span>", "<span class=\"xref std std-term\">CUBEPROP_ISOCONTOUR_THRESHOLD</span>", "<span class=\"xref std std-term\">CUBEPROP_ORBITALS</span>", "<span class=\"xref std std-term\">CUBEPROP_TASKS</span>", "<span class=\"xref std std-term\">CUBIC_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">CUBIC_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">CUBIC_GRID_OVERAGE</span>", "<span class=\"xref std std-term\">CUBIC_GRID_SPACING</span>", "<span class=\"xref std std-term\">DDX</span>", "<span class=\"xref std std-term\">DEBUG</span>", "<span class=\"xref std std-term\">DERTYPE</span>", "<span class=\"xref std std-term\">DF_BASIS_CC</span>", "<span class=\"xref std std-term\">DIE_IF_NOT_CONVERGED</span>", "<span class=\"xref std std-term\">DKH_ORDER</span>", "<span class=\"xref std std-term\">DOCC</span>", "<span class=\"xref std std-term\">EXTERNAL_POTENTIAL_SYMMETRY</span>", "<span class=\"xref std std-term\">FREEZE_CORE</span>", "<span class=\"xref std std-term\">FREEZE_CORE_POLICY</span>", "<span class=\"xref std std-term\">FROZEN_DOCC</span>", "<span class=\"xref std std-term\">FROZEN_UOCC</span>", "<span class=\"xref std std-term\">INTEGRAL_PACKAGE</span>", "<span class=\"xref std std-term\">LITERAL_CFOUR</span>", "<span class=\"xref std std-term\">MAT_NUM_COLUMN_PRINT</span>", "<span class=\"xref std std-term\">MAX_RADIAL_MOMENT</span>", "<span class=\"xref std std-term\">MBIS_D_CONVERGENCE</span>", "<span class=\"xref std std-term\">MBIS_MAXITER</span>", "<span class=\"xref std std-term\">MBIS_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">MBIS_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">MBIS_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">MOLDEN_WITH_VIRTUAL</span>", "<span class=\"xref std std-term\">MP2_TYPE</span>", "<span class=\"xref std std-term\">MP_TYPE</span>", "<span class=\"xref std std-term\">NUM_FROZEN_DOCC</span>", "<span class=\"xref std std-term\">NUM_FROZEN_UOCC</span>", "<span class=\"xref std std-term\">PARENT_SYMMETRY</span>", "<span class=\"xref std std-term\">PCM</span>", "<span class=\"xref std std-term\">PE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">PRINT_NOONS</span>", "<span class=\"xref std std-term\">PROPERTIES</span>", "<span class=\"xref std std-term\">PROPERTIES_ORIGIN</span>", "<span class=\"xref std std-term\">PUREAM</span>", "<span class=\"xref std std-term\">QC_MODULE</span>", "<span class=\"xref std std-term\">RAS1</span>", "<span class=\"xref std std-term\">RAS2</span>", "<span class=\"xref std std-term\">RAS3</span>", "<span class=\"xref std std-term\">RAS4</span>", "<span class=\"xref std std-term\">RELATIVISTIC</span>", "<span class=\"xref std std-term\">RESTRICTED_DOCC</span>", "<span class=\"xref std std-term\">RESTRICTED_UOCC</span>", "<span class=\"xref std std-term\">SCF_TYPE</span>", "<span class=\"xref std std-term\">SCREENING</span>", "<span class=\"xref std std-term\">SOCC</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">WRITER_FILE_LABEL</span>", "<span class=\"xref std std-term\">CANONICALIZE_ACTIVE_FAVG</span>", "<span class=\"xref std std-term\">CANONICALIZE_INACTIVE_FAVG</span>", "<span class=\"xref std std-term\">CI_DIIS</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DOCC</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">FAVG</span>", "<span class=\"xref std std-term\">FAVG_START</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">FORCE_TWOCON</span>", "<span class=\"xref std std-term\">INTERNAL_ROTATIONS</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MO_READ</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">ROTATE_MO_ANGLE</span>", "<span class=\"xref std std-term\">ROTATE_MO_IRREP</span>", "<span class=\"xref std std-term\">ROTATE_MO_P</span>", "<span class=\"xref std std-term\">ROTATE_MO_Q</span>", "<span class=\"xref std std-term\">SOCC</span>", "<span class=\"xref std std-term\">TURN_ON_ACTV</span>", "<span class=\"xref std std-term\">WFN_SYM</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">OMEGA_ERF</span>", "ADC", "CCDENSITY", "CCENERGY", "CCEOM", "CCHBAR", "CCLAMBDA", "CCRESPONSE", "CCTRANSORT", "CCTRIPLES", "CFOUR", "CPHF", "DCT", "DDX", "DETCI", "DFEP2", "DFMP2", "DFOCC", "DLPNO", "DMRG", "EFP", "FINDIF", "FISAPT", "FNOCC", "GDMA", "GLOBALS", "MCSCF", "MINTS", "MRCC", "OCC", "OPTKING", "PCM", "PE", "PSIMRCC", "SAPT", "SCF", "THERMO", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MRCC_LEVEL</span>", "<span class=\"xref std std-term\">MRCC_METHOD</span>", "<span class=\"xref std std-term\">MRCC_NUM_DOUBLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_NUM_SINGLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_NUM_TRIPLET_ROOTS</span>", "<span class=\"xref std std-term\">MRCC_OMP_NUM_THREADS</span>", "<span class=\"xref std std-term\">MRCC_RESTART</span>", "<span class=\"xref std std-term\">CACHELEVEL</span>", "<span class=\"xref std std-term\">CC_MAXITER</span>", "<span class=\"xref std std-term\">CCL_ENERGY</span>", "<span class=\"xref std std-term\">CEPA_OS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_SOS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_SS_SCALE</span>", "<span class=\"xref std std-term\">CEPA_TYPE</span>", "<span class=\"xref std std-term\">CUTOFF</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DO_DIIS</span>", "<span class=\"xref std std-term\">DO_LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">DO_SCS</span>", "<span class=\"xref std std-term\">DO_SOS</span>", "<span class=\"xref std std-term\">E3_SCALE</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EA_POLES</span>", "<span class=\"xref std std-term\">EKT_EA</span>", "<span class=\"xref std std-term\">EKT_IP</span>", "<span class=\"xref std std-term\">EP_EA_POLES</span>", "<span class=\"xref std std-term\">EP_IP_POLES</span>", "<span class=\"xref std std-term\">EP_MAXITER</span>", "<span class=\"xref std std-term\">IP_POLES</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">MAX_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">MO_MAXITER</span>", "<span class=\"xref std std-term\">MO_READ</span>", "<span class=\"xref std std-term\">MO_STEP_MAX</span>", "<span class=\"xref std std-term\">MO_WRITE</span>", "<span class=\"xref std std-term\">MOGRAD_DAMPING</span>", "<span class=\"xref std std-term\">MP2_OS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE</span>", "<span class=\"xref std std-term\">MP2_SOS_SCALE2</span>", "<span class=\"xref std std-term\">MP2_SS_SCALE</span>", "<span class=\"xref std std-term\">NAT_ORBS</span>", "<span class=\"xref std std-term\">OCC_ORBS_PRINT</span>", "<span class=\"xref std std-term\">OEPROP</span>", "<span class=\"xref std std-term\">OPT_METHOD</span>", "<span class=\"xref std std-term\">ORB_OPT</span>", "<span class=\"xref std std-term\">ORB_RESP_SOLVER</span>", "<span class=\"xref std std-term\">ORTH_TYPE</span>", "<span class=\"xref std std-term\">OS_SCALE</span>", "<span class=\"xref std std-term\">PCG_BETA_TYPE</span>", "<span class=\"xref std std-term\">PCG_CONVERGENCE</span>", "<span class=\"xref std std-term\">PCG_MAXITER</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">RELAXED</span>", "<span class=\"xref std std-term\">REMP_A</span>", "<span class=\"xref std std-term\">RMS_MOGRAD_CONVERGENCE</span>", "<span class=\"xref std std-term\">SCS_TYPE</span>", "<span class=\"xref std std-term\">SOS_TYPE</span>", "<span class=\"xref std std-term\">SPIN_SCALE_TYPE</span>", "<span class=\"xref std std-term\">SS_SCALE</span>", "<span class=\"xref std std-term\">SYMMETRIZE</span>", "<span class=\"xref std std-term\">TPDM_ABCD_TYPE</span>", "<span class=\"xref std std-term\">WFN_TYPE</span>", "<span class=\"xref std std-term\">ADD_AUXILIARY_BONDS</span>", "<span class=\"xref std std-term\">AUXILIARY_BOND_FACTOR</span>", "<span class=\"xref std std-term\">CART_HESS_READ</span>", "<span class=\"xref std std-term\">CARTESIAN_SYM_TOLERANCE</span>", "<span class=\"xref std std-term\">CONSECUTIVE_BACKSTEPS</span>", "<span class=\"xref std std-term\">COVALENT_CONNECT</span>", "<span class=\"xref std std-term\">DYNAMIC_LEVEL</span>", "<span class=\"xref std std-term\">ENSURE_BT_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXT_FORCE_BEND</span>", "<span class=\"xref std std-term\">EXT_FORCE_CARTESIAN</span>", "<span class=\"xref std std-term\">EXT_FORCE_DIHEDRAL</span>", "<span class=\"xref std std-term\">EXT_FORCE_DISTANCE</span>", "<span class=\"xref std std-term\">EXT_FORCE_OOFP</span>", "<span class=\"xref std std-term\">FLEXIBLE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">FRAG_MODE</span>", "<span class=\"xref std std-term\">FRAG_REF_ATOMS</span>", "<span class=\"xref std std-term\">FREEZE_INTERFRAG</span>", "<span class=\"xref std std-term\">FREEZE_INTRAFRAG</span>", "<span class=\"xref std std-term\">FROZEN_BEND</span>", "<span class=\"xref std std-term\">FROZEN_CARTESIAN</span>", "<span class=\"xref std std-term\">FROZEN_DIHEDRAL</span>", "<span class=\"xref std std-term\">FROZEN_DISTANCE</span>", "<span class=\"xref std std-term\">FROZEN_OOFP</span>", "<span class=\"xref std std-term\">FULL_HESS_EVERY</span>", "<span class=\"xref std std-term\">G_CONVERGENCE</span>", "<span class=\"xref std std-term\">GEOM_MAXITER</span>", "<span class=\"xref std std-term\">H_BOND_CONNECT</span>", "<span class=\"xref std std-term\">H_GUESS_EVERY</span>", "<span class=\"xref std std-term\">H_UPDATE_DEN_TOL</span>", "<span class=\"xref std std-term\">HESS_UPDATE</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT_MAX</span>", "<span class=\"xref std std-term\">HESS_UPDATE_LIMIT_SCALE</span>", "<span class=\"xref std std-term\">HESS_UPDATE_USE_LAST</span>", "<span class=\"xref std std-term\">INTCOS_GENERATE_EXIT</span>", "<span class=\"xref std std-term\">INTERFRAG_COLLINEAR_TOL</span>", "<span class=\"xref std std-term\">INTERFRAG_COORDS</span>", "<span class=\"xref std std-term\">INTERFRAG_DIST_INV</span>", "<span class=\"xref std std-term\">INTERFRAG_HESS</span>", "<span class=\"xref std std-term\">INTERFRAG_MODE</span>", "<span class=\"xref std std-term\">INTERFRAG_STEP_LIMIT</span>", "<span class=\"xref std std-term\">INTERFRAGMENT_CONNECT</span>", "<span class=\"xref std std-term\">INTRAFRAG_HESS</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT_MAX</span>", "<span class=\"xref std std-term\">INTRAFRAG_STEP_LIMIT_MIN</span>", "<span class=\"xref std std-term\">IRC_DIRECTION</span>", "<span class=\"xref std std-term\">IRC_POINTS</span>", "<span class=\"xref std std-term\">IRC_STEP_SIZE</span>", "<span class=\"xref std std-term\">MAX_DISP_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAX_ENERGY_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">MAX_FORCE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">OPT_COORDINATES</span>", "<span class=\"xref std std-term\">OPT_RESTART</span>", "<span class=\"xref std std-term\">OPT_TYPE</span>", "<span class=\"xref std std-term\">PRINT_OPT_PARAMS</span>", "<span class=\"xref std std-term\">PRINT_TRAJECTORY_XYZ_FILE</span>", "<span class=\"xref std std-term\">RANGED_BEND</span>", "<span class=\"xref std std-term\">RANGED_DIHEDRAL</span>", "<span class=\"xref std std-term\">RANGED_DISTANCE</span>", "<span class=\"xref std std-term\">RANGED_OOFP</span>", "<span class=\"xref std std-term\">RFO_FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">RFO_NORMALIZATION_MAX</span>", "<span class=\"xref std std-term\">RFO_ROOT</span>", "<span class=\"xref std std-term\">RMS_DISP_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">RMS_FORCE_G_CONVERGENCE</span>", "<span class=\"xref std std-term\">RSRFO_ALPHA_MAX</span>", "<span class=\"xref std std-term\">SAVE_OPTIMIZATION</span>", "<span class=\"xref std std-term\">STEP_TYPE</span>", "<span class=\"xref std std-term\">TEST_B</span>", "<span class=\"xref std std-term\">TEST_DERIVATIVE_B</span>", "<span class=\"xref std std-term\">WRITE_OPT_HISTORY</span>", "<span class=\"xref std std-term\">WRITE_OPT_RESULT</span>", "<span class=\"xref std std-term\">WRITE_TRAJECTORY</span>", "<span class=\"xref std std-term\">PCM_CC_TYPE</span>", "<span class=\"xref std std-term\">PCM_SCF_TYPE</span>", "<span class=\"xref std std-term\">PCMSOLVER_PARSED_FNAME</span>", "<span class=\"xref std std-term\">BORDER</span>", "<span class=\"xref std std-term\">BORDER_N_REDIST</span>", "<span class=\"xref std std-term\">BORDER_REDIST_ORDER</span>", "<span class=\"xref std std-term\">BORDER_REDIST_POL</span>", "<span class=\"xref std std-term\">BORDER_RMIN</span>", "<span class=\"xref std std-term\">BORDER_RMIN_UNIT</span>", "<span class=\"xref std std-term\">BORDER_TYPE</span>", "<span class=\"xref std std-term\">DAMP_INDUCED</span>", "<span class=\"xref std std-term\">DAMP_MULTIPOLE</span>", "<span class=\"xref std std-term\">DAMPING_FACTOR_INDUCED</span>", "<span class=\"xref std std-term\">DAMPING_FACTOR_MULTIPOLE</span>", "<span class=\"xref std std-term\">INDUCED_CONVERGENCE</span>", "<span class=\"xref std std-term\">ISOTROPIC_POL</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">PE_ECP</span>", "<span class=\"xref std std-term\">POTFILE</span>", "<span class=\"xref std std-term\">SUMMATION_FIELDS</span>", "<span class=\"xref std std-term\">TREE_EXPANSION_ORDER</span>", "<span class=\"xref std std-term\">TREE_THETA</span>", "<span class=\"xref std std-term\">CC_NUM_THREADS</span>", "<span class=\"xref std std-term\">CORR_ANSATZ</span>", "<span class=\"xref std std-term\">CORR_CCSD_T</span>", "<span class=\"xref std std-term\">CORR_CHARGE</span>", "<span class=\"xref std std-term\">CORR_MULTP</span>", "<span class=\"xref std std-term\">CORR_WFN</span>", "<span class=\"xref std std-term\">COUPLING</span>", "<span class=\"xref std std-term\">COUPLING_TERMS</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DIAGONAL_CCSD_T</span>", "<span class=\"xref std std-term\">DIAGONALIZE_HEFF</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_START</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">FAVG_CCSD_T</span>", "<span class=\"xref std std-term\">FOLLOW_ROOT</span>", "<span class=\"xref std std-term\">HEFF4</span>", "<span class=\"xref std std-term\">HEFF_PRINT</span>", "<span class=\"xref std std-term\">LOCK_SINGLET</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MP2_CCSD_METHOD</span>", "<span class=\"xref std std-term\">MP2_GUESS</span>", "<span class=\"xref std std-term\">NO_SINGLES</span>", "<span class=\"xref std std-term\">OFFDIAGONAL_CCSD_T</span>", "<span class=\"xref std std-term\">PERTURB_CBS</span>", "<span class=\"xref std std-term\">PERTURB_CBS_COUPLING</span>", "<span class=\"xref std std-term\">PT_ENERGY</span>", "<span class=\"xref std std-term\">R_CONVERGENCE</span>", "<span class=\"xref std std-term\">SMALL_CUTOFF</span>", "<span class=\"xref std std-term\">TIKHONOW_MAX</span>", "<span class=\"xref std std-term\">TIKHONOW_OMEGA</span>", "<span class=\"xref std std-term\">TIKHONOW_TRIPLES</span>", "<span class=\"xref std std-term\">TRIPLES_ALGORITHM</span>", "<span class=\"xref std std-term\">TRIPLES_DIIS</span>", "<span class=\"xref std std-term\">USE_SPIN_SYM</span>", "<span class=\"xref std std-term\">USE_SPIN_SYMMETRY</span>", "<span class=\"xref std std-term\">WFN_SYM</span>", "<span class=\"xref std std-term\">ZERO_INTERNAL_AMPS</span>", "<span class=\"xref std std-term\">AIO_CPHF</span>", "<span class=\"xref std std-term\">AIO_DF_INTS</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">CCD_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">CCD_MAXITER</span>", "<span class=\"xref std std-term\">CCD_T_CONVERGENCE</span>", "<span class=\"xref std std-term\">COUPLED_INDUCTION</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DENOMINATOR_ALGORITHM</span>", "<span class=\"xref std std-term\">DENOMINATOR_DELTA</span>", "<span class=\"xref std std-term\">DF_BASIS_ELST</span>", "<span class=\"xref std std-term\">DF_BASIS_SAPT</span>", "<span class=\"xref std std-term\">DO_CCD_DISP</span>", "<span class=\"xref std std-term\">DO_DISP_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_IND30_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_IND_EXCH_SINF</span>", "<span class=\"xref std std-term\">DO_MBPT_DISP</span>", "<span class=\"xref std std-term\">DO_THIRD_ORDER</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXCH_SCALE_ALPHA</span>", "<span class=\"xref std std-term\">FREEZE_CORE</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">MAX_CCD_DIISVECS</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MIN_CCD_DIISVECS</span>", "<span class=\"xref std std-term\">NAT_ORBS_T2</span>", "<span class=\"xref std std-term\">NAT_ORBS_T3</span>", "<span class=\"xref std std-term\">NAT_ORBS_V4</span>", "<span class=\"xref std std-term\">OCC_TOLERANCE</span>", "<span class=\"xref std std-term\">PRINT</span>", "<span class=\"xref std std-term\">SAPT0_E10</span>", "<span class=\"xref std std-term\">SAPT0_E20DISP</span>", "<span class=\"xref std std-term\">SAPT0_E20IND</span>", "<span class=\"xref std std-term\">SAPT_DFT_DO_DHF</span>", "<span class=\"xref std std-term\">SAPT_DFT_DO_HYBRID</span>", "<span class=\"xref std std-term\">SAPT_DFT_EXCH_DISP_FIXED_SCALE</span>", "<span class=\"xref std std-term\">SAPT_DFT_EXCH_DISP_SCALE_SCHEME</span>", "<span class=\"xref std std-term\">SAPT_DFT_FUNCTIONAL</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_DETERMINATION</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_SHIFT_A</span>", "<span class=\"xref std std-term\">SAPT_DFT_GRAC_SHIFT_B</span>", "<span class=\"xref std std-term\">SAPT_DFT_MP2_DISP_ALG</span>", "<span class=\"xref std std-term\">SAPT_FDDS_DISP_LEG_LAMBDA</span>", "<span class=\"xref std std-term\">SAPT_FDDS_DISP_NUM_POINTS</span>", "<span class=\"xref std std-term\">SAPT_FDDS_V2_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">SAPT_LEVEL</span>", "<span class=\"xref std std-term\">SAPT_MEM_CHECK</span>", "<span class=\"xref std std-term\">SAPT_MEM_FACTOR</span>", "<span class=\"xref std std-term\">SAPT_MEM_SAFETY</span>", "<span class=\"xref std std-term\">SAPT_QUIET</span>", "<span class=\"xref std std-term\">BASIS</span>", "<span class=\"xref std std-term\">BASIS_GUESS</span>", "<span class=\"xref std std-term\">CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_DENSITY_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">COSX_MAXITER_FINAL</span>", "<span class=\"xref std std-term\">COSX_OVERLAP_FITTING</span>", "<span class=\"xref std std-term\">COSX_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">COSX_RADIAL_POINTS_FINAL</span>", "<span class=\"xref std std-term\">COSX_RADIAL_POINTS_INITIAL</span>", "<span class=\"xref std std-term\">COSX_SPHERICAL_POINTS_FINAL</span>", "<span class=\"xref std std-term\">COSX_SPHERICAL_POINTS_INITIAL</span>", "<span class=\"xref std std-term\">D_CONVERGENCE</span>", "<span class=\"xref std std-term\">DAMPING_CONVERGENCE</span>", "<span class=\"xref std std-term\">DAMPING_PERCENTAGE</span>", "<span class=\"xref std std-term\">DF_BASIS_GUESS</span>", "<span class=\"xref std std-term\">DF_BASIS_SAD</span>", "<span class=\"xref std std-term\">DF_BASIS_SCF</span>", "<span class=\"xref std std-term\">DF_BUMP_R0</span>", "<span class=\"xref std std-term\">DF_BUMP_R1</span>", "<span class=\"xref std std-term\">DF_DOMAINS</span>", "<span class=\"xref std std-term\">DF_FITTING_CONDITION</span>", "<span class=\"xref std std-term\">DF_INTS_IO</span>", "<span class=\"xref std std-term\">DF_INTS_NUM_THREADS</span>", "<span class=\"xref std std-term\">DF_METRIC</span>", "<span class=\"xref std std-term\">DF_SCF_GUESS</span>", "<span class=\"xref std std-term\">DF_THETA</span>", "<span class=\"xref std std-term\">DFT_ALPHA</span>", "<span class=\"xref std std-term\">DFT_ALPHA_C</span>", "<span class=\"xref std std-term\">DFT_BASIS_TOLERANCE</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MAX_POINTS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MAX_RADIUS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_MIN_POINTS</span>", "<span class=\"xref std std-term\">DFT_BLOCK_SCHEME</span>", "<span class=\"xref std std-term\">DFT_BS_RADIUS_ALPHA</span>", "<span class=\"xref std std-term\">DFT_DENSITY_TOLERANCE</span>", "<span class=\"xref std std-term\">DFT_DISPERSION_PARAMETERS</span>", "<span class=\"xref std std-term\">DFT_GRAC_ALPHA</span>", "<span class=\"xref std std-term\">DFT_GRAC_BETA</span>", "<span class=\"xref std std-term\">DFT_GRAC_C_FUNC</span>", "<span class=\"xref std std-term\">DFT_GRAC_SHIFT</span>", "<span class=\"xref std std-term\">DFT_GRAC_X_FUNC</span>", "<span class=\"xref std std-term\">DFT_GRID_NAME</span>", "<span class=\"xref std std-term\">DFT_NUCLEAR_SCHEME</span>", "<span class=\"xref std std-term\">DFT_OMEGA</span>", "<span class=\"xref std std-term\">DFT_OMEGA_C</span>", "<span class=\"xref std std-term\">DFT_PRUNING_ALPHA</span>", "<span class=\"xref std std-term\">DFT_PRUNING_SCHEME</span>", "<span class=\"xref std std-term\">DFT_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_RADIAL_SCHEME</span>", "<span class=\"xref std std-term\">DFT_REMOVE_DISTANT_POINTS</span>", "<span class=\"xref std std-term\">DFT_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_SPHERICAL_SCHEME</span>", "<span class=\"xref std std-term\">DFT_V2_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">DFT_VV10_B</span>", "<span class=\"xref std std-term\">DFT_VV10_C</span>", "<span class=\"xref std std-term\">DFT_VV10_POSTSCF</span>", "<span class=\"xref std std-term\">DFT_VV10_RADIAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_VV10_RHO_CUTOFF</span>", "<span class=\"xref std std-term\">DFT_VV10_SPHERICAL_POINTS</span>", "<span class=\"xref std std-term\">DFT_WEIGHTS_TOLERANCE</span>", "<span class=\"xref std std-term\">DIIS</span>", "<span class=\"xref std std-term\">DIIS_MAX_VECS</span>", "<span class=\"xref std std-term\">DIIS_MIN_VECS</span>", "<span class=\"xref std std-term\">DIIS_RMS_ERROR</span>", "<span class=\"xref std std-term\">DIIS_START</span>", "<span class=\"xref std std-term\">DISTRIBUTED_MATRIX</span>", "<span class=\"xref std std-term\">E_CONVERGENCE</span>", "<span class=\"xref std std-term\">EXTERN</span>", "<span class=\"xref std std-term\">FAIL_ON_MAXITER</span>", "<span class=\"xref std std-term\">FOLLOW_STEP_INCREMENT</span>", "<span class=\"xref std std-term\">FOLLOW_STEP_SCALE</span>", "<span class=\"xref std std-term\">FRAC_DIIS</span>", "<span class=\"xref std std-term\">FRAC_LOAD</span>", "<span class=\"xref std std-term\">FRAC_OCC</span>", "<span class=\"xref std std-term\">FRAC_RENORMALIZE</span>", "<span class=\"xref std std-term\">FRAC_START</span>", "<span class=\"xref std std-term\">FRAC_VAL</span>", "<span class=\"xref std std-term\">GUESS</span>", "<span class=\"xref std std-term\">GUESS_MIX</span>", "<span class=\"xref std std-term\">GUESS_PERSIST</span>", "<span class=\"xref std std-term\">INCFOCK</span>", "<span class=\"xref std std-term\">INCFOCK_CONVERGENCE</span>", "<span class=\"xref std std-term\">INCFOCK_FULL_FOCK_EVERY</span>", "<span class=\"xref std std-term\">INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT</span>", "<span class=\"xref std std-term\">LEVEL_SHIFT_CUTOFF</span>", "<span class=\"xref std std-term\">LINK_INTS_TOLERANCE</span>", "<span class=\"xref std std-term\">LOCAL_CONVERGENCE</span>", "<span class=\"xref std std-term\">LOCAL_MAXITER</span>", "<span class=\"xref std std-term\">MAX_ATTEMPTS</span>", "<span class=\"xref std std-term\">MAX_MEM_BUF</span>", "<span class=\"xref std std-term\">MAXITER</span>", "<span class=\"xref std std-term\">MOLDEN_WRITE</span>", "<span class=\"xref std std-term\">MOM_OCC</span>", "<span class=\"xref std std-term\">MOM_START</span>", "<span class=\"xref std std-term\">MOM_VIR</span>", "<span class=\"xref std std-term\">NL_DISPERSION_PARAMETERS</span>", "<span class=\"xref std std-term\">ONEPOT_GRID_READ</span>", "<span class=\"xref std std-term\">ORBITALS_WRITE</span>", "<span class=\"xref std std-term\">PARALLEL</span>", "<span class=\"xref std std-term\">PERTURB_DIPOLE</span>", "<span class=\"xref std std-term\">PERTURB_H</span>", "<span class=\"xref std std-term\">PERTURB_MAGNITUDE</span>", "<span class=\"xref std std-term\">PERTURB_WITH</span>", "<span class=\"xref std std-term\">PHI_POINTS</span>", "<span class=\"xref std std-term\">PK_ALL_NONSYM</span>", "<span class=\"xref std std-term\">PK_MAX_BUCKETS</span>", "<span class=\"xref std std-term\">PRINT_BASIS</span>", "<span class=\"xref std std-term\">PRINT_MOS</span>", "<span class=\"xref std std-term\">PROCESS_GRID</span>", "<span class=\"xref std std-term\">QCHF</span>", "<span class=\"xref std std-term\">R_POINTS</span>", "<span class=\"xref std std-term\">RADIUS</span>", "<span class=\"xref std std-term\">REFERENCE</span>", "<span class=\"xref std std-term\">S_CHOLESKY_TOLERANCE</span>", "<span class=\"xref std std-term\">S_ORTHOGONALIZATION</span>", "<span class=\"xref std std-term\">S_TOLERANCE</span>", "<span class=\"xref std std-term\">SAD_CHOL_TOLERANCE</span>", "<span class=\"xref std std-term\">SAD_D_CONVERGENCE</span>", "<span class=\"xref std std-term\">SAD_E_CONVERGENCE</span>", "<span class=\"xref std std-term\">SAD_FRAC_OCC</span>", "<span class=\"xref std std-term\">SAD_MAXITER</span>", "<span class=\"xref std std-term\">SAD_PRINT</span>", "<span class=\"xref std std-term\">SAD_SCF_TYPE</span>", "<span class=\"xref std std-term\">SAD_SPIN_AVERAGE</span>", "<span class=\"xref std std-term\">SAPGAU_BASIS</span>", "<span class=\"xref std std-term\">SAPT</span>", "<span class=\"xref std std-term\">SAVE_JK</span>", "<span class=\"xref std std-term\">SAVE_UHF_NOS</span>", "<span class=\"xref std std-term\">SCF_INITIAL_ACCELERATOR</span>", "<span class=\"xref std std-term\">SCF_INITIAL_FINISH_DIIS_TRANSITION</span>", "<span class=\"xref std std-term\">SCF_INITIAL_START_DIIS_TRANSITION</span>", "<span class=\"xref std std-term\">SCF_MEM_SAFETY_FACTOR</span>", "<span class=\"xref std std-term\">SCF_PROPERTIES</span>", "<span class=\"xref std std-term\">SCF_SUBTYPE</span>", "<span class=\"xref std std-term\">SOLVER_CONVERGENCE</span>", "<span class=\"xref std std-term\">SOLVER_MAXITER</span>", "<span class=\"xref std std-term\">SOLVER_N_GUESS</span>", "<span class=\"xref std std-term\">SOLVER_N_ROOT</span>", "<span class=\"xref std std-term\">SOLVER_ROOTS_PER_IRREP</span>", "<span class=\"xref std std-term\">SOSCF</span>", "<span class=\"xref std std-term\">SOSCF_CONV</span>", "<span class=\"xref std std-term\">SOSCF_MAX_ITER</span>", "<span class=\"xref std std-term\">SOSCF_MIN_ITER</span>", "<span class=\"xref std std-term\">SOSCF_PRINT</span>", "<span class=\"xref std std-term\">SOSCF_START_CONVERGENCE</span>", "<span class=\"xref std std-term\">STABILITY_ANALYSIS</span>", "<span class=\"xref std std-term\">TDSCF_COEFF_CUTOFF</span>", "<span class=\"xref std std-term\">TDSCF_GUESS</span>", "<span class=\"xref std std-term\">TDSCF_MAXITER</span>", "<span class=\"xref std std-term\">TDSCF_PRINT</span>", "<span class=\"xref std std-term\">TDSCF_R_CONVERGENCE</span>", "<span class=\"xref std std-term\">TDSCF_STATES</span>", "<span class=\"xref std std-term\">TDSCF_TDA</span>", "<span class=\"xref std std-term\">TDSCF_TDM_PRINT</span>", "<span class=\"xref std std-term\">TDSCF_TRIPLETS</span>", "<span class=\"xref std std-term\">THETA_POINTS</span>", "<span class=\"xref std std-term\">THICKNESS</span>", "<span class=\"xref std std-term\">TILE_SZ</span>", "<span class=\"xref std std-term\">UHF_NOONS</span>", "<span class=\"xref std std-term\">WCOMBINE</span>", "<span class=\"xref std std-term\">WFN</span>", "<span class=\"xref std std-term\">P</span>", "<span class=\"xref std std-term\">ROTATIONAL_SYMMETRY_NUMBER</span>", "<span class=\"xref std std-term\">T</span>", "ADC", "CCENERGY", "CFOUR", "DCT", "DDX", "DETCI", "DFMP2", "DFOCC", "DLPNO", "DMRG", "EFP", "FISAPT", "FNOCC", "GDMA", "MCSCF", "MRCC", "OCC", "OEPROP", "PCM", "PE", "PSIMRCC", "SAPT", "SCF", "THERMO", "NCB31", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "&lt;no title&gt;", "Keywords by Alpha", "Keywords by Module", "Physical Constants", "&lt;no title&gt;", "PSIOH Intermediate Files", "PSI Variables by Module", "BRIANQC", "CFOUR", "CHEMPS2", "COOKBOOK", "&lt;no title&gt;", "DFTD3", "DFTD4", "DKH", "ERD", "GCP", "GDMA", "GPU_DFCC", "JSON", "LIBEFP", "MRCC", "PCMSOLVER", "PSI4NUMPY", "PYTHON", "SIMINT", "SNSMP2", "V2RDM_CASSCF", "Basis Sets", "Basis Sets by Element", "Auxiliary Basis Sets", "Basis Sets by Family", "Bibliography", "Interface to the BrianQC GPU module by the BrianQC team", "Build &amp; Run FAQ", "Obtaining <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Compiling and Installing from Source", "Capabilities and Alternate Implementations", "Complete Basis Set", "&lt;no title&gt;", "CC: Coupled Cluster Theory", "Interface to CFOUR by J. Stanton &amp; J. Gauss", "&lt;no title&gt;", "&lt;no title&gt;", "Interface to CheMPS2 by S. Wouters", "Code style conventions", "Conda Binary Distribution", "Interface to CPPE by M. Scheurer", "Generation of Cube Files \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">cubeprop()</span></code>", "Customization: Adding Simple Extensions", "Database \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">database()</span></code>", "DCT: Density Cumulant Theory", "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst", "CI: Configuration Interaction", "DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory", "DFT: Density Functional Theory", "DFT Functionals", "Interface to DFTD3 by S. Grimme", "DFT-NL", "Spectroscopic Constants for Diatomics", "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess", "DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2", "Updating the <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users\u2019 and Programmers\u2019 Manual", "Interface to LibECPInt by R. Shaw", "Single-Point Energy \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">energy()</span></code>", "Interface to ERD by N. Flocke and V. Lotrich", "Installation and Runtime Configuration", "External API Objects", "Interface to programs through FCHK files \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">fchk()</span></code>", "F/I-SAPT: Functional Group and/or Intramolecular SAPT", "FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4", "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">frequency()</span></code> and <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">hessian()</span></code>", "Interface to gau2grid by D. G. A. Smith", "Interface to gCP by S. Grimme", "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">gdma()</span></code>", "PSI Variables by Alpha", "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>: Open-Source Quantum Chemistry", "A <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Tutorial", "Function Intercalls", "Interfaces: Enhancing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Capabilities", "Introduction", "Interface to LIBEFP by I. Kaliman", "Interface to Libint by E. Valeev", "Interface to Libxc by M. A. L. Marques", "Adding Add-Ons", "Git, Versioning", "Managing: Git, Conda, CMake and all that", "Release Procedures", "MCSCF: Multi-Configurational Self-Consistent-Field", "Theoretical Methods: SCF to FCI", "Interface to Molden \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">molden()</span></code>", "Interface to MRCC by M. K\u00e1llay", "&lt;no title&gt;", "Basis Set Superposition Corrections", "Notes on Options", "Notes on Options", "Interface to NumPy", "OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories", "Evaluation of One-Electron Properties \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">oeprop()</span></code>", "Geometry Optimization \u2014 <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">optimize()</span></code> and <code class=\"xref py py-func docutils literal notranslate\"><span class=\"pre\">gradient()</span></code>", "LibOptions: globals, locals, has_changed and all that", "Geometry Optimization", "Interface to PCMSolver by R. Di Remigio", "PEP1: Proposing PsiPEP for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA", "Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw", "Plugin v2rdm_casscf by A. E. DePrince", "Creating New Plugins", "Adding Methods to Driver", "Linear Algebra in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Community Code of Conduct", "Programming with the Core Libraries", "Debugging and Profiling", "Programmers FAQ", "Integrating New Features into <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Where to Get Help", "Integrals in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Introduction to Programming in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Adding New Code to <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Setting Up Your Development Environment", "C++ Style", "Python Style", "General layout of the core: where new C++ code should live", "Ways to Add Code: Psi4NumPy, Plugins, Full Integration", "Welcome to New Programmers", "Property", "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> API: Linking C++ and Python", "PsiAPI Tutorial: Using Psi4 as a Python Module", "PSIMRCC Implementation of Mk-MRCC Theory", "PsiPEP: Plans and Practices to Organize <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>", "Psithon Functions: Invoking a Calculation", "Psithon: Structuring an Input File", "Molecule and Geometry Specification", "Defining a Method Alias", "Creating a Database", "Scalar relativistic Hamiltonians", "SAPT: Symmetry-Adapted Perturbation Theory", "HF: Hartree\u2013Fock Theory", "Interface to SIMINT by B. Pritchard", "Embarrassing Parallelism", "TDSCF: Time-dependent Hartree\u2013Fock and density-functional theory", "Test Suite and Sample Inputs", "Vibrational and Thermochemical Analysis", "Psithon Tutorial: Using <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> as an Executable"], "terms": {"activ": [0, 1, 2, 13, 77, 80, 87, 93, 106, 150, 190, 213, 241, 258, 266, 282, 293, 333, 376, 452, 537, 549, 567, 585, 590, 652, 660, 674, 703, 793, 886, 982, 987, 993, 1157, 1185, 1189, 1192, 1196, 1201, 1208, 1214, 1217, 1361, 1484, 1640, 1671, 1681, 1690, 1697, 1698, 1701, 1702, 1703, 1705, 1706, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1765, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1811, 1812, 1813], "basis_relativist": [0, 1, 2, 8, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "bench": [0, 1, 2, 1671, 1681, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 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1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "cubeprop_filepath": [0, 1, 2, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "cubeprop_isocontour_threshold": [0, 1, 2, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1718, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "cubeprop_orbit": [0, 1, 2, 289, 339, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "cubeprop_task": [0, 1, 2, 289, 339, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 1741, 1742, 1743, 1744, 1745, 1748, 1749, 1750, 1751, 1752, 1753, 1754, 1755, 1757, 1758, 1760, 1761, 1763, 1764, 1766, 1767, 1768, 1769, 1770, 1771, 1772, 1774, 1775, 1776, 1777, 1778, 1779, 1780, 1782, 1784, 1785, 1786, 1789, 1790, 1791, 1792, 1794, 1795, 1796, 1798, 1801, 1802, 1803, 1804, 1805, 1806, 1807, 1808, 1809, 1810, 1812, 1813], "cubic_grid_overag": [0, 1, 2, 1671, 1698, 1701, 1703, 1707, 1708, 1710, 1711, 1714, 1715, 1716, 1717, 1720, 1721, 1722, 1723, 1724, 1725, 1727, 1728, 1729, 1730, 1731, 1732, 1733, 1734, 1735, 1736, 1738, 1739, 1740, 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"1x1": [613, 1192, 1671], "pf": [613, 1192, 1671], "hwen": [613, 1192, 1671], "slash": [614, 658, 1192, 1671, 1743], "fd_irrep": [614, 1192, 1671], "termin": [614, 630, 654, 753, 881, 1192, 1194, 1196, 1217, 1500, 1671, 1706, 1711, 1716, 1736, 1807], "rest": [614, 1192, 1210, 1227, 1671, 1673, 1724, 1732, 1736, 1773, 1786, 1797, 1807, 1813], "straightforward": [614, 633, 650, 695, 1192, 1671, 1711, 1751, 1767, 1771, 1803], "xjoda": [614, 641, 642, 1192, 1671], "xsymcor": [614, 1192, 1671], "freedom": [615, 1017, 1192, 1203, 1671, 1706, 1711, 1745, 1802], "rotation": [615, 705, 1192, 1671], "stationari": [615, 1017, 1192, 1203, 1671, 1721, 1740, 1807], "surfac": [615, 1192, 1671, 1678, 1681, 1718, 1747, 1750, 1771, 1801, 1811], "amu": [616, 1192, 1212, 1332, 1671], "512": [618, 1192, 1217, 1628, 1671, 1725, 1739], "understand": [618, 679, 1192, 1671, 1707, 1739, 1772, 1786, 1797, 1813], "2048": [618, 1192, 1671], "n1": [619, 1093, 1192, 1206, 1671, 1744], "n2": [619, 1093, 1192, 1206, 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[853, 1196, 1671, 1758], "orbital2": [853, 1196, 1671, 1758], "90": [853, 1051, 1196, 1204, 1671, 1673, 1680, 1698, 1710, 1718, 1736, 1739, 1758, 1771], "exce": [857, 858, 873, 1088, 1196, 1205, 1217, 1519, 1671, 1736, 1740, 1763], "kth": [859, 861, 1196, 1671, 1723], "zaptn": [859, 889, 1196, 1640, 1671, 1681, 1723, 1745, 1811], "orthonorm": [861, 1196, 1671, 1779, 1807], "wigner": [862, 1196, 1671, 1723], "bvec": [865, 1196, 1671], "dvec": [865, 1196, 1640, 1671, 1745], "h_0": [871, 1196, 1671], "h_1": [871, 1196, 1671], "h0block_inv": [872, 1196, 1671], "gen_davidson": [872, 1196, 1671], "decomposit": [872, 913, 914, 1065, 1069, 1195, 1196, 1199, 1205, 1217, 1470, 1584, 1587, 1639, 1671, 1681, 1694, 1706, 1722, 1740, 1745, 1750, 1767, 1772, 1779, 1806, 1807, 1811], "h0block": [872, 1196, 1671], "iter_inv": [872, 1196, 1671], "computation": [872, 1196, 1671, 1723, 1740, 1754, 1806], "lanczo": [872, 1196, 1671], "virut": [873, 1196, 1671], "gigant": [880, 1196, 1671], "flaki": [880, 1196, 1671], "prematur": [881, 1196, 1671], "redund": [882, 1099, 1100, 1132, 1133, 1196, 1207, 1212, 1298, 1336, 1671, 1706, 1727, 1745, 1767, 1771, 1779, 1786, 1807], "sure": [882, 1119, 1196, 1207, 1671, 1681, 1702, 1703, 1706, 1715, 1716, 1721, 1724, 1736, 1743, 1750, 1754, 1757, 1786, 1792, 1802, 1807, 1811], "sear": [883, 1196, 1671], "118": [883, 1196, 1659, 1671, 1675, 1720], "9084": [883, 1196, 1671], "9094": [883, 1196, 1671], "2003": [883, 1196, 1659, 1671, 1720], "detca": [889, 1196, 1671], "affin": [893, 1197, 1211, 1244, 1247, 1671, 1725, 1750, 1774], "pick": [895, 1118, 1197, 1207, 1671, 1718, 1740, 1757, 1806, 1807, 1813], "orb1": [895, 1197, 1671], "orb2": [895, 1197, 1671], "card": [899, 1198, 1671], "lia": [901, 1198, 1671], "mad": [904, 1198, 1671, 1725], "hat": [915, 1199, 1671, 1706, 1710, 1725, 1731, 1740, 1767, 1798, 1805, 1807], "koopman": [923, 1199, 1211, 1245, 1246, 1671, 1725, 1750], "theorem": [923, 1199, 1211, 1245, 1246, 1671, 1725, 1750, 1767], "approx_diag": [924, 1199, 1671, 1767], "approx_diag_ekt": [924, 1199, 1671, 1767], "approx_diag_hf": [924, 1199, 1671, 1767], "cdgesv": [927, 1199, 1671], "flin": [927, 1199, 1671], "achiev": [928, 947, 956, 1199, 1211, 1252, 1276, 1671, 1698, 1703, 1711, 1717, 1721, 1725, 1731, 1739, 1767, 1771, 1772, 1802, 1807], "whenev": [933, 1184, 1187, 1188, 1199, 1209, 1671, 1711, 1716, 1751, 1778, 1806, 1807], "oo": [941, 1199, 1671, 1681, 1698, 1701, 1702, 1750, 1759, 1811], "msd": [941, 1199, 1211, 1265, 1671, 1767], "quasi": [942, 1199, 1671, 1767], "qnr": [942, 1199, 1671, 1767], "lineq": [944, 1199, 1211, 1267, 1671], "choosen": [944, 1199, 1211, 1267, 1671], "pcg": [944, 1199, 1211, 1267, 1270, 1671], "mg": [945, 1119, 1199, 1207, 1211, 1268, 1671, 1674, 1699, 1730, 1767], "cepa1": [946, 1199, 1211, 1234, 1671, 1681, 1811], "fletcher_reev": [946, 1199, 1211, 1270, 1671], "polak_ribier": [946, 1199, 1211, 1270, 1671], "ppl": [949, 1199, 1671], "low_mem": [949, 1199, 1671], "high_mem": 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[986, 1201, 1671, 1714], "doxygen": [986, 1201, 1671, 1714], "classchemps2_1_1irrep": [986, 1201, 1671, 1714], "ag": [986, 1201, 1671, 1674, 1699, 1714, 1803], "b1": [986, 1201, 1671, 1681, 1714, 1718, 1771, 1811], "b3": [986, 1201, 1671, 1714], "bg": [986, 1201, 1671, 1714], "bu": [986, 1201, 1671, 1714], "b1g": [986, 1201, 1671, 1714, 1798], "b2g": [986, 1201, 1671, 1714], "b3g": [986, 1201, 1671, 1714], "b1u": [986, 1201, 1671, 1714], "b2u": [986, 1201, 1671, 1714], "b3u": [986, 1201, 1671, 1714], "unitari": [987, 1003, 1201, 1671, 1702, 1714, 1750, 1767, 1807], "intermediari": [989, 1201, 1671, 1714], "loc": [993, 1201, 1671, 1714], "sweep": [1000, 1201, 1671, 1714], "nois": [1001, 1201, 1671, 1714], "tt": [1006, 1011, 1202, 1671], "tang": [1006, 1011, 1202, 1659, 1671, 1720], "toenni": [1006, 1011, 1202, 1671], "penetr": [1008, 1202, 1671], "efp_pol": [1010, 1202, 1671], "efp_pol_damp": [1011, 1202, 1671], "qmefp_elst": [1012, 1202, 1671], "qmefp_pol": [1013, 1202, 1671], "005": [1016, 1203, 1671, 1708], "discount": [1017, 1203, 1671], "molden_normal_mod": [1020, 1203, 1671, 1741], "cubicscalargrid": [1022, 1023, 1024, 1025, 1106, 1107, 1108, 1109, 1204, 1207, 1671, 1718], "o_x": [1024, 1108, 1204, 1207, 1671, 1718], "o_i": [1024, 1108, 1204, 1207, 1671, 1718], "o_z": [1024, 1108, 1204, 1207, 1671, 1718], "d_x": [1025, 1109, 1204, 1207, 1671, 1718], "d_y": [1025, 1109, 1204, 1207, 1671, 1718], "d_z": [1025, 1109, 1204, 1207, 1671, 1718], "resp": [1026, 1204, 1216, 1425, 1436, 1671, 1706, 1716, 1806], "unsplit": [1029, 1204, 1671, 1739], "ibo": [1029, 1048, 1049, 1050, 1051, 1052, 1054, 1056, 1204, 1671, 1739], "iho": [1030, 1040, 1204, 1671, 1739], "perpendicular": [1034, 1204, 1671, 1739, 1797, 1813], "infti": [1035, 1204, 1671, 1708, 1725, 1806], "fsapt": [1036, 1039, 1204, 1671, 1681, 1706, 1739, 1806, 1811], "sao0": [1040, 1204, 1671, 1739], "sao1": [1040, 1204, 1671, 1739], "sao2": [1040, 1204, 1671, 1739], "siao0": [1040, 1204, 1671, 1739], "siao1": [1040, 1204, 1671, 1681, 1739, 1811], "siao2": [1040, 1204, 1671, 1739], "saox": [1041, 1204, 1671, 1739], "siaox": [1041, 1204, 1671, 1739], "noninteract": [1041, 1204, 1671, 1725, 1739], "isapt": [1042, 1204, 1671, 1681, 1811], "heavi": [1044, 1204, 1661, 1671, 1674, 1698, 1699, 1700, 1701, 1710, 1724, 1725, 1739, 1792, 1793, 1797, 1807, 1813], "classif": [1051, 1204, 1671], "minao": [1056, 1204, 1671, 1674, 1699], "oppposit": [1060, 1205, 1671, 1740], "diagram": [1062, 1205, 1671, 1740, 1767, 1779], "auxilliari": [1068, 1205, 1671, 1681, 1740, 1811], "NOs": [1076, 1077, 1078, 1205, 1217, 1598, 1671, 1740, 1806], "percent": [1077, 1123, 1205, 1207, 1671, 1807], "pythond": [1081, 1205, 1671, 1740], "septemb": [1088, 1205, 1671, 1706, 1740], "2020": [1088, 1205, 1671, 1698, 1702, 1706, 1740, 1750, 1752, 1767, 1806, 1807], "r1": [1093, 1206, 1671, 1744], "r2": [1093, 1206, 1671, 1744], "r3": [1093, 1206, 1671, 1744], "shorthand": [1095, 1207, 1671, 1708], "easier": [1095, 1207, 1671, 1704, 1706, 1723, 1736, 1767, 1768, 1779, 1788, 1797, 1802, 1807, 1813], "dirac": [1096, 1207, 1671, 1681, 1750, 1805, 1807, 1811], "decontract": [1096, 1207, 1671, 1681, 1801, 1805, 1811], "gpu": [1098, 1207, 1671, 1688, 1706, 1746, 1749], "cid": [1100, 1207, 1671, 1802], "isocontour": [1103, 1207, 1671, 1718], "85": [1103, 1207, 1671, 1673, 1675, 1718, 1720], "psi_a_n": [1105, 1207, 1671, 1718], "psi_b_n": [1105, 1207, 1671, 1718], "basis_funct": [1105, 1207, 1671, 1718], "phi_n": [1105, 1207, 1671, 1718], "lol": [1105, 1207, 1671, 1718], "lola": [1105, 1207, 1671, 1718], "lolb": [1105, 1207, 1671, 1718], "elf": [1105, 1207, 1671, 1718], "elfa": [1105, 1207, 1671, 1718], "elfb": [1105, 1207, 1671, 1718], "frontier_orbit": [1105, 1207, 1671, 1718], "psi_a_n_homo": [1105, 1207, 1671, 1718], "psi_a_n_lumo": [1105, 1207, 1671, 1718], "dual_descriptor": [1105, 1207, 1671, 1718], "dual_n_homo": [1105, 1207, 1671, 1718], "m_lumo": [1105, 1207, 1671, 1718], "di": [1114, 1207, 1671, 1702, 1746, 1749, 1750, 1751, 1755, 1773, 1802, 1810], "dougla": [1115, 1207, 1671, 1698, 1730], "kroll": [1115, 1207, 1671, 1698, 1730, 1805], "arrang": [1117, 1207, 1671, 1698, 1701, 1754, 1771, 1804], "nobl": [1118, 1207, 1671, 1681, 1740, 1806, 1811], "ga": [1118, 1207, 1659, 1671, 1673, 1674, 1681, 1699, 1720, 1740, 1806, 1811], "unfrozen": [1118, 1207, 1671, 1740, 1806], "strict": [1118, 1207, 1671, 1706, 1740, 1806], "attain": [1118, 1207, 1671, 1740, 1806], "minu": [1119, 1207, 1671, 1812], "nor": [1120, 1121, 1207, 1671, 1698, 1704, 1705, 1706, 1716, 1723, 1745, 1755], "libint": [1122, 1207, 1671, 1704, 1706, 1735, 1746, 1749, 1754, 1757, 1808], "libint1": [1122, 1207, 1671, 1706, 1752], "print_mat": [1124, 1207, 1671, 1779], "undisplac": [1136, 1207, 1671, 1741], "embed": [1138, 1207, 1214, 1654, 1671, 1706, 1720, 1739, 1745, 1749, 1750, 1763, 1786, 1793], "noon": [1140, 1207, 1217, 1629, 1671], "cct3": [1144, 1207, 1671, 1706], "builtin": [1144, 1207, 1671, 1761, 1801], "mem_df": [1152, 1207, 1217, 1593, 1604, 1671, 1807], "disk_df": [1152, 1207, 1217, 1593, 1604, 1671, 1681, 1807, 1811], "canonic": [1157, 1158, 1208, 1671], "coeffic": [1168, 1208, 1671], "pm": [1168, 1208, 1671], "twocon": [1173, 1208, 1671, 1798], "assembl": [1187, 1707, 1708, 1741, 1756, 1763, 1804], "lagrang": 1188, "websit": [1192, 1727, 1732, 1757], "paradigm": [1195, 1639], "wouter": [1201, 1644, 1746, 1749, 1750], "kaliman": [1202, 1645, 1746, 1749], "anthoni": [1206, 1648, 1744], "mih": [1210, 1650, 1761], "llai": [1210, 1650, 1710, 1723, 1736, 1746, 1749, 1761], "becom": [1210, 1219, 1221, 1222, 1223, 1224, 1225, 1227, 1671, 1711, 1725, 1767, 1771, 1802, 1807, 1813], "fort": [1210, 1219, 1221, 1222, 1223, 1224, 1225, 1227, 1671], "lev": [1210, 1221, 1671, 1754], "ndoub": [1210, 1223, 1671], "strictli": [1210, 1224, 1225, 1671, 1704, 1736, 1779], "nsing": [1210, 1224, 1671], "ntrip": [1210, 1225, 1671], "consecut": [1210, 1212, 1227, 1288, 1671, 1757], "vol": [1211, 1242, 1257, 1671, 1702, 1750], "pp": [1211, 1242, 1257, 1671, 1750], "1529": [1211, 1242, 1671], "ep": [1211, 1247, 1248, 1671], "rendel": [1211, 1257, 1671, 1702], "jcp": [1211, 1215, 1257, 1410, 1659, 1671, 1681, 1708, 1720, 1811], "5976": [1211, 1257, 1671], "1987": [1211, 1257, 1671, 1702, 1740, 1771], "steepest": [1211, 1265, 1671, 1767, 1771], "descent": [1211, 1265, 1671, 1767, 1771], "orb_resp": [1211, 1265, 1671, 1767], "fletcher": [1211, 1270, 1671], "reev": [1211, 1270, 1671], "polak": [1211, 1270, 1671], "ribier": [1211, 1270, 1671], "pdm": [1211, 1274, 1671, 1675, 1767], "gfm": [1211, 1274, 1281, 1671], "ekt": [1211, 1281, 1671], "vvvv": [1211, 1282, 1671, 1767], "ic": [1211, 1282, 1671, 1675, 1767], "ooc": [1211, 1282, 1671, 1767], "ocepa": [1211, 1283, 1671, 1702, 1745, 1767], "oremp": [1211, 1283, 1671, 1681, 1702, 1767, 1811], "backward": [1212, 1288, 1330, 1671, 1771], "nondynam": [1212, 1290, 1671], "conserv": [1212, 1216, 1290, 1439, 1671, 1806], "dihedr": [1212, 1294, 1304, 1342, 1671, 1771], "radian": [1212, 1324, 1327, 1671], "interfrag": [1212, 1298, 1299, 1300, 1321, 1322, 1323, 1324, 1671, 1739, 1771], "bound": [1212, 1328, 1329, 1659, 1671, 1706, 1711, 1720, 1725, 1802, 1807, 1813], "trust": [1212, 1328, 1329, 1671, 1771], "irc": [1212, 1330, 1331, 1332, 1338, 1671, 1681, 1771, 1811], "forward": [1212, 1330, 1671, 1711, 1722, 1736], "min": [1212, 1217, 1338, 1487, 1671, 1706, 1771], "constrain": [1212, 1341, 1342, 1343, 1344, 1671, 1681, 1721, 1725, 1750, 1759, 1767, 1807, 1811], "eq": [1212, 1341, 1342, 1343, 1344, 1659, 1671, 1720, 1745, 1779, 1806], "fixed_bend": [1212, 1341, 1671], "fixed_dihedr": [1212, 1342, 1671], "fixed_dist": [1212, 1343, 1671], "fixed_": [1212, 1344, 1671], "rfo": [1212, 1345, 1346, 1347, 1350, 1352, 1671, 1771], "1e8": [1212, 1350, 1671], "p_rfo": [1212, 1352, 1671, 1771], "linesearch": [1212, 1352, 1671, 1771], "max_": [1212, 1308, 1671, 1771], "_g_converg": [1212, 1308, 1671, 1771], "rms_": [1212, 1308, 1671, 1771], "qchem": [1212, 1308, 1671, 1681, 1690, 1771, 1811], "molpro": [1212, 1308, 1671, 1684, 1771], "gau": [1212, 1308, 1671, 1771], "gau_loos": [1212, 1308, 1671, 1771], "gau_tight": [1212, 1308, 1671, 1771], "interfrag_tight": [1212, 1308, 1671, 1771], "gau_verytight": [1212, 1308, 1671, 1771], "turbomol": [1212, 1308, 1671, 1771], "nwchem_loos": [1212, 1308, 1671, 1771], "optmiz": [1212, 1333, 1334, 1335, 1348, 1349, 1671, 1771], "2e": [1212, 1333, 1348, 1671, 1745], "bfg": [1212, 1313, 1671, 1771], "powel": [1212, 1313, 1671], "bofil": [1212, 1313, 1671, 1702, 1771], "intrafrag": [1212, 1326, 1671, 1771], "fischer": [1212, 1326, 1671, 1702, 1771], "schlegel": [1212, 1326, 1671, 1702, 1771, 1779], "lindh": [1212, 1326, 1671], "lindh_simpl": [1212, 1326, 1671], "nearbi": [1212, 1284, 1671], "stretch": [1212, 1285, 1321, 1671, 1678, 1681, 1767, 1771, 1811], "dispar": [1212, 1325, 1671], "indirectli": [1212, 1325, 1671], "reject": [1212, 1319, 1671], "collinear": [1212, 1319, 1671], "frag": [1212, 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"psivar-CI-STATE-AVERAGED-TOTAL-ENERGY", "CI STATE-AVERAGED TOTAL ENERGY"], [1745, 9, 1, "psivar-CI-TOTAL-ENERGY", "CI TOTAL ENERGY"], [1745, 9, 1, "psivar-CISD-CORRELATION-ENERGY", "CISD CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-DIPOLE", "CISD DIPOLE"], [1745, 9, 1, "psivar-CISD-DOUBLES-ENERGY", "CISD DOUBLES ENERGY"], [1745, 9, 1, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "CISD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-QUADRUPOLE", "CISD QUADRUPOLE"], [1745, 9, 1, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY", "CISD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISD-SINGLES-ENERGY", "CISD SINGLES ENERGY"], [1745, 9, 1, "psivar-CISD-TOTAL-ENERGY", "CISD TOTAL ENERGY"], [1745, 9, 1, "psivar-CISDT-CORRELATION-ENERGY", "CISDT CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISDT-TOTAL-ENERGY", "CISDT TOTAL ENERGY"], [1745, 9, 1, "psivar-CISDTQ-CORRELATION-ENERGY", "CISDTQ CORRELATION ENERGY"], [1745, 9, 1, "psivar-CISDTQ-TOTAL-ENERGY", "CISDTQ TOTAL 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TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY", "CUSTOM SCS-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY", "CUSTOM SCS-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY", "CUSTOM SCS-MP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY", "CUSTOM SCS-MP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY", "CUSTOM SCS-OLCCD CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY", "CUSTOM SCS-OLCCD TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY", "CUSTOM SCS-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY", "CUSTOM SCS-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY", "CUSTOM SCS-OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY", "CUSTOM SCS-OMP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY", "CUSTOM SCS-OREMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY", "CUSTOM SCS-OREMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY", "CUSTOM SCS-REMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY", "CUSTOM SCS-REMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-DCT-LAMBDA-ENERGY", "DCT LAMBDA ENERGY"], [1745, 9, 1, "psivar-DCT-SCF-ENERGY", "DCT SCF ENERGY"], [1745, 9, 1, "psivar-DCT-THREE-PARTICLE-ENERGY", "DCT THREE-PARTICLE ENERGY"], [1745, 9, 1, "psivar-DCT-TOTAL-ENERGY", "DCT TOTAL ENERGY"], [1745, 9, 1, "psivar-DD-SOLVATION-ENERGY", "DD SOLVATION ENERGY"], [1745, 9, 1, "psivar-DETCI-AVG-DVEC-NORM", "DETCI AVG DVEC NORM"], [1745, 9, 1, "psivar-DFT-DIPOLE-GRADIENT", "DFT DIPOLE GRADIENT"], [1745, 9, 1, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", "DFT FUNCTIONAL TOTAL ENERGY"], [1745, 9, 1, "psivar-DFT-TOTAL-ENERGY", "DFT TOTAL ENERGY"], [1745, 9, 1, "psivar-DFT-TOTAL-GRADIENT", "DFT TOTAL GRADIENT"], [1745, 9, 1, "psivar-DFT-TOTAL-HESSIAN", "DFT TOTAL HESSIAN"], [1745, 9, 1, "psivar-DFT-VV10-ENERGY", "DFT VV10 ENERGY"], [1745, 9, 1, "psivar-DFT-XC-ENERGY", "DFT XC ENERGY"], [1745, 9, 1, "psivar-DISPERSION-CORRECTION-ENERGY", "DISPERSION CORRECTION ENERGY"], [1745, 9, 1, "psivar-DMA-DISTRIBUTED-MULTIPOLES", "DMA DISTRIBUTED MULTIPOLES"], [1745, 9, 1, "psivar-DMA-TOTAL-MULTIPOLES", "DMA TOTAL MULTIPOLES"], [1745, 9, 1, "psivar-DMRG-CASPT2-TOTAL-ENERGY", "DMRG-CASPT2 TOTAL ENERGY"], [1745, 9, 1, "psivar-DMRG-SCF-TOTAL-ENERGY", "DMRG-SCF TOTAL ENERGY"], [1745, 9, 1, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY", "DOUBLE-HYBRID CORRECTION ENERGY"], [1745, 9, 1, "psivar-EFP-DISP-ENERGY", "EFP DISP ENERGY"], [1745, 9, 1, "psivar-EFP-ELST-ENERGY", "EFP ELST ENERGY"], [1745, 9, 1, "psivar-EFP-EXCH-ENERGY", "EFP EXCH ENERGY"], [1745, 9, 1, "psivar-EFP-IND-ENERGY", "EFP IND ENERGY"], [1745, 9, 1, "psivar-EFP-TORQUE", "EFP TORQUE"], [1745, 9, 1, "psivar-EFP-TOTAL-ENERGY", "EFP TOTAL ENERGY"], [1745, 9, 1, "-", "ENTHALPY"], [1745, 9, 1, "psivar-ENTHALPY-CORRECTION", "ENTHALPY CORRECTION"], [1745, 9, 1, "psivar-ESP-AT-CENTER-n", "ESP AT CENTER n"], [1745, 9, 1, "psivar-FCI-CORRELATION-ENERGY", "FCI CORRELATION ENERGY"], [1745, 9, 1, "psivar-FCI-TOTAL-ENERGY", "FCI TOTAL ENERGY"], [1745, 9, 1, "psivar-FINDIF-NUMBER", "FINDIF NUMBER"], [1745, 9, 1, "psivar-GIBBS-FREE-ENERGY", "GIBBS FREE ENERGY"], [1745, 9, 1, "psivar-GIBBS-FREE-ENERGY-CORRECTION", "GIBBS FREE ENERGY CORRECTION"], [1745, 9, 1, "psivar-GRID-ELECTRONS-ALPHA", "GRID ELECTRONS ALPHA"], [1745, 9, 1, "psivar-GRID-ELECTRONS-BETA", "GRID ELECTRONS BETA"], [1745, 9, 1, "psivar-GRID-ELECTRONS-TOTAL", "GRID ELECTRONS TOTAL"], [1745, 9, 1, "psivar-HF-DIPOLE-GRADIENT", "HF DIPOLE GRADIENT"], [1745, 9, 1, "psivar-HF-KINETIC-ENERGY", "HF KINETIC ENERGY"], [1745, 9, 1, "psivar-HF-POTENTIAL-ENERGY", "HF POTENTIAL ENERGY"], [1745, 9, 1, "psivar-HF-TOTAL-ENERGY", "HF TOTAL ENERGY"], [1745, 9, 1, "psivar-HF-TOTAL-GRADIENT", "HF TOTAL GRADIENT"], [1745, 9, 1, "psivar-HF-TOTAL-HESSIAN", "HF TOTAL HESSIAN"], [1745, 9, 1, "psivar-HF-VIRIAL-RATIO", "HF VIRIAL RATIO"], [1736, 10, 1, "-", "HOST"], [1745, 9, 1, "psivar-LCC2-LMP2-TOTAL-ENERGY", "LCC2 (+LMP2) TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCD-CORRELATION-ENERGY", "LCCD CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-DOUBLES-ENERGY", "LCCD DOUBLES ENERGY"], [1745, 9, 1, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", "LCCD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCD-SINGLES-ENERGY", "LCCD SINGLES ENERGY"], [1745, 9, 1, "psivar-LCCD-TOTAL-ENERGY", "LCCD TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCSD-LMP2-TOTAL-ENERGY", "LCCSD (+LMP2) TOTAL ENERGY"], [1745, 9, 1, "psivar-LCCSD-CORRELATION-ENERGY", "LCCSD CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-DOUBLES-ENERGY", "LCCSD DOUBLES ENERGY"], [1745, 9, 1, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", "LCCSD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-LCCSD-SINGLES-ENERGY", "LCCSD SINGLES ENERGY"], [1745, 9, 1, "psivar-LCCSD-TOTAL-ENERGY", "LCCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC3 EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP"], [1745, 9, 1, "psivar-LOWDIN-CHARGES", "LOWDIN CHARGES"], [1706, 10, 1, "-", "MATH_ROOT"], [1745, 9, 1, "psivar-MAYER-INDICES", "MAYER INDICES"], [1745, 9, 1, "psivar-MBIS-CHARGES", "MBIS CHARGES"], [1745, 9, 1, "psivar-MBIS-DIPOLES", "MBIS DIPOLES"], [1745, 9, 1, "psivar-MBIS-FREE-ATOM-n-VOLUME", "MBIS FREE ATOM n VOLUME"], [1745, 9, 1, "psivar-MBIS-OCTUPOLES", "MBIS OCTUPOLES"], [1745, 9, 1, "psivar-MBIS-QUADRUPOLES", "MBIS QUADRUPOLES"], [1745, 9, 1, "psivar-MBIS-RADIAL-MOMENTS-R-3", "MBIS RADIAL MOMENTS &lt;R^3&gt;"], [1745, 9, 1, "psivar-MBIS-VALENCE-WIDTHS", "MBIS VALENCE WIDTHS"], [1745, 9, 1, "psivar-MBIS-VOLUME-RATIOS", "MBIS VOLUME RATIOS"], [1745, 9, 1, "psivar-MCSCF-TOTAL-ENERGY", "MCSCF TOTAL ENERGY"], [1736, 10, 1, "-", "MKL_NUM_THREADS"], [1706, 10, 1, "-", "MKL_ROOT"], [1718, 10, 1, "-", "MONTAGE"], [1745, 9, 1, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", "MP2 ALPHA-ALPHA PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", "MP2 ALPHA-BETA PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-CORRELATION-ENERGY", "MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-DIPOLE-GRADIENT", "MP2 DIPOLE GRADIENT"], [1745, 9, 1, "psivar-MP2-DOUBLES-ENERGY", "MP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", "MP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2-SINGLES-ENERGY", "MP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-MP2-SINGLET-PAIR-ENERGIES", "MP2 SINGLET PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-TOTAL-ENERGY", "MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP2-TOTAL-GRADIENT", "MP2 TOTAL GRADIENT"], [1745, 9, 1, "psivar-MP2-TOTAL-HESSIAN", "MP2 TOTAL HESSIAN"], [1745, 9, 1, "psivar-MP2-TRIPLET-PAIR-ENERGIES", "MP2 TRIPLET PAIR ENERGIES"], [1745, 9, 1, "psivar-MP2-CCSD-TOTAL-ENERGY", "MP2-CCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-MP3-CORRELATION-ENERGY", "MP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-DOUBLES-ENERGY", "MP3 DOUBLES ENERGY"], [1745, 9, 1, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", "MP3 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP3-SINGLES-ENERGY", "MP3 SINGLES ENERGY"], [1745, 9, 1, "psivar-MP3-TOTAL-ENERGY", "MP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-CORRELATION-ENERGY", "MP4 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-TOTAL-ENERGY", "MP4 TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-SDQ-CORRELATION-ENERGY", "MP4(SDQ) CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-SDQ-TOTAL-ENERGY", "MP4(SDQ) TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-SDTQ-CORRELATION-ENERGY", "MP4(SDTQ) CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP4-SDTQ-TOTAL-ENERGY", "MP4(SDTQ) TOTAL ENERGY"], [1745, 9, 1, "psivar-MP4-T-CORRECTION-ENERGY", "MP4(T) CORRECTION ENERGY"], [1745, 9, 1, "psivar-MPn-CORRELATION-ENERGY", "MPn CORRELATION ENERGY"], [1745, 9, 1, "psivar-MPn-TOTAL-ENERGY", "MPn TOTAL ENERGY"], [1745, 9, 1, "psivar-MRCC-TOTAL-ENERGY", "MRCC TOTAL ENERGY"], [1745, 9, 1, "psivar-MRPT-TOTAL-ENERGY", "MRPT TOTAL ENERGY"], [1745, 9, 1, "psivar-MULLIKEN-CHARGES", "MULLIKEN CHARGES"], [1745, 9, 1, "psivar-NAUX-CC", "NAUX (CC)"], [1745, 9, 1, "psivar-NAUX-SCF", "NAUX (SCF)"], [1745, 9, 1, "psivar-NBODY-NUMBER", "NBODY NUMBER"], [1745, 9, 1, "psivar-NUCLEAR-REPULSION-ENERGY", "NUCLEAR REPULSION ENERGY"], [1745, 9, 1, "psivar-OCEPA-0-CORRELATION-ENERGY", "OCEPA(0) CORRELATION ENERGY"], [1745, 9, 1, "psivar-OCEPA-0-TOTAL-ENERGY", "OCEPA(0) TOTAL ENERGY"], [1745, 9, 1, "psivar-OLCCD-CORRELATION-ENERGY", "OLCCD CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-DOUBLES-ENERGY", "OLCCD DOUBLES ENERGY"], [1745, 9, 1, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "OLCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", "OLCCD REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", "OLCCD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OLCCD-SINGLES-ENERGY", "OLCCD SINGLES ENERGY"], [1745, 9, 1, "psivar-OLCCD-TOTAL-ENERGY", "OLCCD TOTAL ENERGY"], [1745, 9, 1, "psivar-OMP2-CORRELATION-ENERGY", "OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-DOUBLES-ENERGY", "OMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", "OMP2 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", "OMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2-TOTAL-ENERGY", "OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-OMP3-CORRELATION-ENERGY", "OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-DOUBLES-ENERGY", "OMP3 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", "OMP3 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", "OMP3 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP3-TOTAL-ENERGY", "OMP3 TOTAL ENERGY"], [1736, 10, 1, "-", "OMP_NESTED"], [1736, 10, 1, "-", "OMP_NUM_THREADS"], [1745, 9, 1, "psivar-ONE-ELECTRON-ENERGY", "ONE-ELECTRON ENERGY"], [1745, 9, 1, "psivar-OPTIMIZATION-ITERATIONS", "OPTIMIZATION ITERATIONS"], [1745, 9, 1, "psivar-OREMP2-CORRELATION-ENERGY", "OREMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-DOUBLES-ENERGY", "OREMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OREMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-REFERENCE-CORRECTION-ENERGY", "OREMP2 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OREMP2-SAME-SPIN-CORRELATION-ENERGY", "OREMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OREMP2-SINGLES-ENERGY", "OREMP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-OREMP2-TOTAL-ENERGY", "OREMP2 TOTAL ENERGY"], [1736, 10, 1, "-", "PATH"], [1745, 9, 1, "psivar-PCM-POLARIZATION-ENERGY", "PCM POLARIZATION ENERGY"], [1745, 9, 1, "psivar-PE-ENERGY", "PE ENERGY"], [1736, 10, 1, "-", "PSIDATADIR"], [1736, 10, 1, "-", "PSIPATH"], [1736, 10, 1, "-", "PSI_SCRATCH"], [1736, 10, 1, "-", "PYTHONPATH"], [1745, 9, 1, "psivar-QCISD-CORRELATION-ENERGY", "QCISD CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-DOUBLES-ENERGY", "QCISD DOUBLES ENERGY"], [1745, 9, 1, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "QCISD OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY", "QCISD SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-SINGLES-ENERGY", "QCISD SINGLES ENERGY"], [1745, 9, 1, "psivar-QCISD-TOTAL-ENERGY", "QCISD TOTAL ENERGY"], [1745, 9, 1, "psivar-QCISD-T-CORRECTION-ENERGY", "QCISD(T) CORRECTION ENERGY"], [1745, 9, 1, "psivar-QCISD-T-CORRELATION-ENERGY", "QCISD(T) CORRELATION ENERGY"], [1745, 9, 1, "psivar-QCISD-T-TOTAL-ENERGY", "QCISD(T) TOTAL ENERGY"], [1745, 9, 1, "psivar-REMP2-CORRELATION-ENERGY", "REMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-DOUBLES-ENERGY", "REMP2 DOUBLES ENERGY"], [1745, 9, 1, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "REMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", "REMP2 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-REMP2-SINGLES-ENERGY", "REMP2 SINGLES ENERGY"], [1745, 9, 1, "psivar-REMP2-TOTAL-ENERGY", "REMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT-ALPHA", "SAPT ALPHA"], [1745, 9, 1, "psivar-SAPT-CT-ENERGY", "SAPT CT ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP-ENERGY", "SAPT DISP ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP2-CCD-ENERGY", "SAPT DISP2(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP20-ENERGY", "SAPT DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP21-ENERGY", "SAPT DISP21 ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-S-CCD-ENERGY", "SAPT DISP22(S)(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-SDQ-ENERGY", "SAPT DISP22(SDQ) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-T-ENERGY", "SAPT DISP22(T) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP22-T-CCD-ENERGY", "SAPT DISP22(T)(CCD) ENERGY"], [1745, 9, 1, "psivar-SAPT-DISP30-ENERGY", "SAPT DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST-ENERGY", "SAPT ELST ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", "SAPT ELST EXTERN-EXTERN ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST10-R-ENERGY", "SAPT ELST10,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST12-R-ENERGY", "SAPT ELST12,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ELST13-R-ENERGY", "SAPT ELST13,R ENERGY"], [1745, 9, 1, "psivar-SAPT-ENERGY", "SAPT ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-ENERGY", "SAPT EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP20-ENERGY", "SAPT EXCH-DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", "SAPT EXCH-DISP20(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-DISP30-ENERGY", "SAPT EXCH-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", "SAPT EXCH-IND-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND20-R-ENERGY", "SAPT EXCH-IND20,R ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND20-U-ENERGY", "SAPT EXCH-IND20,U ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND22-ENERGY", "SAPT EXCH-IND22 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", "SAPT EXCH-IND30(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-R-ENERGY", "SAPT EXCH-IND30,R ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", "SAPT EXCH-IND30,R(S^INF) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH10-ENERGY", "SAPT EXCH10 ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH10-S-2-ENERGY", "SAPT EXCH10(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH11-S-2-ENERGY", "SAPT EXCH11(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-EXCH12-S-2-ENERGY", "SAPT EXCH12(S^2) ENERGY"], [1745, 9, 1, "psivar-SAPT-HF-TOTAL-ENERGY", "SAPT HF TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-0", "SAPT HF(2) ENERGY A(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-HF", "SAPT HF(2) ENERGY A(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AB-HF", "SAPT HF(2) ENERGY AB(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-ABC-HF", "SAPT HF(2) ENERGY ABC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-0", "SAPT HF(2) ENERGY AC(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-HF", "SAPT HF(2) ENERGY AC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-0", "SAPT HF(2) ENERGY B(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-HF", "SAPT HF(2) ENERGY B(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-0", "SAPT HF(2) ENERGY BC(0)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-HF", "SAPT HF(2) ENERGY BC(HF)"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-C", "SAPT HF(2) ENERGY C"], [1745, 9, 1, "psivar-SAPT-HF-2-ENERGY-HF", "SAPT HF(2) ENERGY HF"], [1745, 9, 1, "psivar-SAPT-IND-ENERGY", "SAPT IND ENERGY"], [1745, 9, 1, "psivar-SAPT-IND-DISP30-ENERGY", "SAPT IND-DISP30 ENERGY"], [1745, 9, 1, "psivar-SAPT-IND20-R-ENERGY", "SAPT IND20,R ENERGY"], [1745, 9, 1, "psivar-SAPT-IND20-U-ENERGY", "SAPT IND20,U ENERGY"], [1745, 9, 1, "psivar-SAPT-IND22-ENERGY", "SAPT IND22 ENERGY"], [1745, 9, 1, "psivar-SAPT-IND30-R-ENERGY", "SAPT IND30,R ENERGY"], [1745, 9, 1, "psivar-SAPT-MP2-CORRELATION-ENERGY", "SAPT MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", "SAPT SAME-SPIN DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", "SAPT SAME-SPIN EXCH-DISP20 ENERGY"], [1745, 9, 1, "psivar-SAPT-TOTAL-ENERGY", "SAPT TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT0-DISP-ENERGY", "SAPT0 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT0-ELST-ENERGY", "SAPT0 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT0-EXCH-ENERGY", "SAPT0 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT0-IND-ENERGY", "SAPT0 IND ENERGY"], [1745, 9, 1, "psivar-SAPT0-TOTAL-ENERGY", "SAPT0 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-DISP-ENERGY", "SAPT2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-ELST-ENERGY", "SAPT2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-EXCH-ENERGY", "SAPT2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-IND-ENERGY", "SAPT2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-TOTAL-ENERGY", "SAPT2 TOTAL ENERGY"], [1745, 9, 1, "psivar-1", "SAPT2+ DISP ENERGY"], [1745, 9, 1, "psivar-2", "SAPT2+ ELST ENERGY"], [1745, 9, 1, "psivar-3", "SAPT2+ EXCH ENERGY"], [1745, 9, 1, "psivar-4", "SAPT2+ IND ENERGY"], [1745, 9, 1, "psivar-9", "SAPT2+ TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DISP-ENERGY", "SAPT2+(3) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-ELST-ENERGY", "SAPT2+(3) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-EXCH-ENERGY", "SAPT2+(3) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-IND-ENERGY", "SAPT2+(3) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-TOTAL-ENERGY", "SAPT2+(3) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DISP-ENERGY", "SAPT2+(3)(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-ELST-ENERGY", "SAPT2+(3)(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-EXCH-ENERGY", "SAPT2+(3)(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-IND-ENERGY", "SAPT2+(3)(CCD) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", "SAPT2+(3)(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", "SAPT2+(3)(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", "SAPT2+(3)(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", "SAPT2+(3)(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", "SAPT2+(3)(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(3)(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-DISP-ENERGY", "SAPT2+(3)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-ELST-ENERGY", "SAPT2+(3)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", "SAPT2+(3)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-IND-ENERGY", "SAPT2+(3)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", "SAPT2+(3)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DISP-ENERGY", "SAPT2+(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-ELST-ENERGY", "SAPT2+(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-EXCH-ENERGY", "SAPT2+(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-IND-ENERGY", "SAPT2+(CCD) IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-TOTAL-ENERGY", "SAPT2+(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", "SAPT2+(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", "SAPT2+(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", "SAPT2+(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", "SAPT2+(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-5", "SAPT2+3 DISP ENERGY"], [1745, 9, 1, "psivar-6", "SAPT2+3 ELST ENERGY"], [1745, 9, 1, "psivar-7", "SAPT2+3 EXCH ENERGY"], [1745, 9, 1, "psivar-8", "SAPT2+3 IND ENERGY"], [1745, 9, 1, "psivar-10", "SAPT2+3 TOTAL ENERGY"], [1745, 9, 1, "psivar-11", "SAPT2+3(CCD) DISP ENERGY"], [1745, 9, 1, "psivar-12", "SAPT2+3(CCD) ELST ENERGY"], [1745, 9, 1, "psivar-13", "SAPT2+3(CCD) EXCH ENERGY"], [1745, 9, 1, "psivar-14", "SAPT2+3(CCD) IND ENERGY"], [1745, 9, 1, "psivar-15", "SAPT2+3(CCD) TOTAL ENERGY"], [1745, 9, 1, "psivar-16", "SAPT2+3(CCD)DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-17", "SAPT2+3(CCD)DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-18", "SAPT2+3(CCD)DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-19", "SAPT2+3(CCD)DMP2 IND ENERGY"], [1745, 9, 1, "psivar-20", "SAPT2+3(CCD)DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-DISP-ENERGY", "SAPT2+3DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-ELST-ENERGY", "SAPT2+3DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-EXCH-ENERGY", "SAPT2+3DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-IND-ENERGY", "SAPT2+3DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", "SAPT2+3DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-DISP-ENERGY", "SAPT2+DMP2 DISP ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-ELST-ENERGY", "SAPT2+DMP2 ELST ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-EXCH-ENERGY", "SAPT2+DMP2 EXCH ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-IND-ENERGY", "SAPT2+DMP2 IND ENERGY"], [1745, 9, 1, "psivar-SAPT2-DMP2-TOTAL-ENERGY", "SAPT2+DMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCF-DIPOLE", "SCF DIPOLE"], [1745, 9, 1, "psivar-SCF-DIPOLE-GRADIENT", "SCF DIPOLE GRADIENT"], [1745, 9, 1, "psivar-SCF-ITERATIONS", "SCF ITERATIONS"], [1745, 9, 1, "psivar-SCF-QUADRUPOLE", "SCF QUADRUPOLE"], [1745, 9, 1, "psivar-SCF-STABILITY-EIGENVALUES", "SCF STABILITY EIGENVALUES"], [1745, 9, 1, "psivar-SCF-TOTAL-ENERGY", "SCF TOTAL ENERGY"], [1745, 9, 1, "psivar-SCF-TOTAL-GRADIENT", "SCF TOTAL GRADIENT"], [1745, 9, 1, "psivar-SCF-TOTAL-HESSIAN", "SCF TOTAL HESSIAN"], [1745, 9, 1, "psivar-SCS-N-MP2-CORRELATION-ENERGY", "SCS(N)-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-N-MP2-TOTAL-ENERGY", "SCS(N)-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", "SCS(N)-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-N-OMP2-TOTAL-ENERGY", "SCS(N)-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-CCSD-CORRELATION-ENERGY", "SCS-CCSD CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-CCSD-TOTAL-ENERGY", "SCS-CCSD TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-CORRELATION-ENERGY", "SCS-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-TOTAL-ENERGY", "SCS-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", "SCS-MP2-VDW CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", "SCS-MP2-VDW TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-MP3-CORRELATION-ENERGY", "SCS-MP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-MP3-TOTAL-ENERGY", "SCS-MP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-OMP2-CORRELATION-ENERGY", "SCS-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-OMP2-TOTAL-ENERGY", "SCS-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCS-OMP3-CORRELATION-ENERGY", "SCS-OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCS-OMP3-TOTAL-ENERGY", "SCS-OMP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SCSN-OMP2-CORRELATION-ENERGY", "SCSN-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SCSN-OMP2-TOTAL-ENERGY", "SCSN-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-MP2-CORRELATION-ENERGY", "SOS-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-MP2-TOTAL-ENERGY", "SOS-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-OMP2-CORRELATION-ENERGY", "SOS-OMP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-OMP2-TOTAL-ENERGY", "SOS-OMP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-OMP3-CORRELATION-ENERGY", "SOS-OMP3 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-OMP3-TOTAL-ENERGY", "SOS-OMP3 TOTAL ENERGY"], [1745, 9, 1, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", "SOS-PI-MP2 CORRELATION ENERGY"], [1745, 9, 1, "psivar-SOS-PI-MP2-TOTAL-ENERGY", "SOS-PI-MP2 TOTAL ENERGY"], [1745, 9, 1, "psivar-SSAPT0-DISP-ENERGY", "SSAPT0 DISP ENERGY"], [1745, 9, 1, "psivar-SSAPT0-ELST-ENERGY", "SSAPT0 ELST ENERGY"], [1745, 9, 1, "psivar-SSAPT0-EXCH-ENERGY", "SSAPT0 EXCH ENERGY"], [1745, 9, 1, "psivar-SSAPT0-IND-ENERGY", "SSAPT0 IND ENERGY"], [1745, 9, 1, "psivar-SSAPT0-TOTAL-ENERGY", "SSAPT0 TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -&gt; ROOT n (IN i) ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -&gt; ROOT n (i) ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", "TD-fctl ROOT 0 -&gt; ROOT n EXCITATION ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n EXCITATION ENERGY - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR ALPHA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n LEFT EIGENVECTOR BETA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 -&gt; ROOT n MAGNETIC TRANSITION DIPOLE MOMENT"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n MAGNETIC TRANSITION DIPOLE MOMENT - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n OSCILLATOR STRENGTH (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR ALPHA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR ALPHA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR BETA"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n RIGHT EIGENVECTOR BETA - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (LEN)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (LEN) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (VEL)"], [1745, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -&gt; ROOT n ROTATORY STRENGTH (VEL) - h TRANSITION"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-IN-h-TOTAL-ENERGY", "TD-fctl ROOT n (IN h) TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-h-TOTAL-ENERGY", "TD-fctl ROOT n (h) TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY", "TD-fctl ROOT n TOTAL ENERGY"], [1745, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY-h-TRANSITION", "TD-fctl ROOT n TOTAL ENERGY - h TRANSITION"], [1745, 9, 1, "psivar-THERMAL-ENERGY", "THERMAL ENERGY"], [1745, 9, 1, "psivar-THERMAL-ENERGY-CORRECTION", "THERMAL ENERGY CORRECTION"], [1745, 9, 1, "psivar-TWO-ELECTRON-ENERGY", "TWO-ELECTRON ENERGY"], [1745, 9, 1, "psivar-UNCP-CORRECTED-2-BODY-INTERACTION-ENERGY", "UNCP-CORRECTED 2-BODY INTERACTION ENERGY"], [1718, 10, 1, "-", "VMDPATH"], [1745, 9, 1, "psivar-WIBERG-LOWDIN-INDICES", "WIBERG LOWDIN INDICES"], [1745, 9, 1, "psivar-ZAPTn-CORRELATION-ENERGY", "ZAPTn CORRELATION ENERGY"], [1745, 9, 1, "psivar-ZAPTn-TOTAL-ENERGY", "ZAPTn TOTAL ENERGY"], [1745, 9, 1, "psivar-ZERO-K-ENTHALPY", "ZERO K ENTHALPY"], [1745, 9, 1, "-", "ZPVE"], [1745, 9, 1, "psivar-T-CORRECTION-ENERGY", "[T] CORRECTION ENERGY"], [1745, 9, 1, "psivar-db_name-DATABASE-MEAN-ABSOLUTE-DEVIATION", "db_name DATABASE MEAN ABSOLUTE DEVIATION"], [1745, 9, 1, "psivar-db_name-DATABASE-MEAN-SIGNED-DEVIATION", "db_name DATABASE MEAN SIGNED DEVIATION"], [1745, 9, 1, "psivar-db_name-DATABASE-ROOT-MEAN-SQUARE-DEVIATION", "db_name DATABASE ROOT-MEAN-SQUARE DEVIATION"], [1745, 9, 1, "psivar-fctl-DISPERSION-CORRECTION-ENERGY", "fctl DISPERSION CORRECTION ENERGY"], [1745, 9, 1, "psivar-mtd-128-POLE", "mtd 128-POLE"], [1745, 9, 1, "psivar-mtd-32-POLE", "mtd 32-POLE"], [1745, 9, 1, "psivar-mtd-64-POLE", "mtd 64-POLE"], [1745, 9, 1, "psivar-mtd-DIPOLE", "mtd DIPOLE"], [1745, 9, 1, "psivar-mtd-HEXADECAPOLE", "mtd HEXADECAPOLE"], [1745, 9, 1, "psivar-mtd-OCTUPOLE", "mtd OCTUPOLE"], [1745, 9, 1, "psivar-mtd-QUADRUPOLE", "mtd QUADRUPOLE"]], "CUSTOM SCS-MP2": [[1745, 9, 1, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "CUSTOM SCS-OMP2": [[1745, 9, 1, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1745, 9, 1, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "MP2": [[1745, 9, 1, "psivar-MP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2.5-DOUBLES-ENERGY", "5 DOUBLES ENERGY"], [1745, 9, 1, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", "5 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY", "5 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-MP2.5-SINGLES-ENERGY", "5 SINGLES ENERGY"], [1745, 9, 1, "psivar-MP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "NBODY (i, j, ..., k)@(a, b, ..": [[1745, 9, 1, "psivar-NBODY-i-j-...-k-a-b-...-c-TOTAL-ENERGY", ", c) TOTAL ENERGY"]], "OMP2": [[1745, 9, 1, "psivar-OMP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2.5-DOUBLES-ENERGY", "5 DOUBLES ENERGY"], [1745, 9, 1, "psivar-OMP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", "5 OPPOSITE-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2.5-REFERENCE-CORRECTION-ENERGY", "5 REFERENCE CORRECTION ENERGY"], [1745, 9, 1, "psivar-OMP2.5-SAME-SPIN-CORRELATION-ENERGY", "5 SAME-SPIN CORRELATION ENERGY"], [1745, 9, 1, "psivar-OMP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "SAPT EST": [[1745, 9, 1, "psivar-SAPT-EST.DISP22-T-ENERGY", "DISP22(T) ENERGY"], [1745, 9, 1, "psivar-SAPT-EST.DISP22-T-CCD-ENERGY", "DISP22(T)(CCD) ENERGY"]], "The total electronic gradient [E_h/a0] of the MP2 level of theory, ({nat}, 3)": [[1745, 9, 1, "psivar-The-total-electronic-gradient-E_h-a0-of-the-MP2-level-of-theory-nat-3-.", ""]]}, "objtypes": {"0": "py:function", "1": "py:module", "2": "py:class", "3": "py:method", "4": "py:attribute", "5": "py:pydantic_model", "6": "py:pydantic_field", "7": "py:pydantic_validator", "8": "py:exception", "9": "std:psivar", "10": "std:envvar", "11": "std:cmdoption"}, "objnames": {"0": ["py", "function", "Python function"], "1": ["py", "module", "Python module"], "2": ["py", "class", "Python class"], "3": ["py", "method", "Python method"], "4": ["py", "attribute", "Python attribute"], "5": ["py", "pydantic_model", "Python model"], "6": ["py", "pydantic_field", "Python field"], "7": ["py", "pydantic_validator", "Python validator"], "8": ["py", "exception", "Python exception"], "9": ["std", "psivar", "psivar"], "10": ["std", "envvar", "environment variable"], "11": ["std", "cmdoption", "program option"]}, "titleterms": {"adc": [0, 1183, 1635, 1750], "ab": 0, "initio": 0, "polar": 0, "propag": 0, "avail": [0, 1662, 1663, 1664, 1666, 1667, 1668, 1669, 1674, 1699, 1701, 1706, 1720, 1726, 1750, 1771, 1786, 1807], "method": [0, 1196, 1714, 1721, 1740, 1750, 1759, 1761, 1767, 1778, 1792, 1803, 1807], "capabl": [0, 1706, 1707, 1710, 1714, 1724, 1725, 1740, 1749, 1750, 1767, 1768], "psi4": [0, 1, 1192, 1705, 1706, 1714, 1716, 1717, 1722, 1730, 1733, 1735, 1741, 1742, 1744, 1751, 1752, 1753, 1754, 1755, 1757, 1772, 1779, 1793, 1796, 1797, 1808], "run": [0, 2, 1704, 1706, 1707, 1710, 1711, 1715, 1718, 1724, 1725, 1727, 1740, 1743, 1750, 1751, 1755, 1761, 1767, 1797, 1813], "calcul": [0, 1710, 1797, 1800, 1807, 1813], "refer": [0, 1, 407, 419, 454, 490, 551, 558, 563, 746, 878, 1173, 1183, 1184, 1185, 1186, 1189, 1190, 1191, 1194, 1196, 1208, 1217, 1583, 1706, 1710, 1723, 1730, 1750], "r_converg": [0, 1, 406, 453, 489, 527, 550, 745, 874, 951, 969, 1079, 1183, 1185, 1186, 1188, 1189, 1194, 1196, 1199, 1200, 1205, 1211, 1215, 1273, 1407, 1710, 1723, 1740, 1767], "num_guess": [0, 1, 405, 1183], "cutoff_amps_print": [0, 1, 399, 1183], "interfac": [0, 1, 1703, 1711, 1714, 1717, 1722, 1727, 1730, 1733, 1735, 1738, 1741, 1742, 1743, 1744, 1749, 1751, 1752, 1753, 1760, 1761, 1766, 1771, 1772, 1783, 1808], "adcc": [0, 1], "m": [1, 1717, 1722, 1730, 1753, 1761], "f": [1, 1722, 1739], "herbst": [1, 1722], "scheurer": [1, 1717], "instal": [1, 1703, 1704, 1705, 1706, 1711, 1714, 1716, 1717, 1722, 1727, 1730, 1732, 1733, 1735, 1736, 1742, 1743, 1744, 1751, 1752, 1753, 1761, 1772, 1774, 1775, 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"dmrg-sweep-noise-prefac"], [1714, "dmrg-sweep-noise-prefac"]], "DMRG_SWEEP_STATES": [[1002, "dmrg-sweep-states"], [1201, "dmrg-sweep-states"], [1714, "dmrg-sweep-states"]], "DMRG_UNITARY_WRITE": [[1003, "dmrg-unitary-write"], [1201, "dmrg-unitary-write"], [1714, "dmrg-unitary-write"]], "DERTYPE": [[1004, "dertype"], [1112, "dertype"], [1202, "dertype"], [1207, "dertype"]], "EFP_DISP": [[1005, "efp-disp"], [1202, "efp-disp"]], "EFP_DISP_DAMPING": [[1006, "efp-disp-damping"], [1202, "efp-disp-damping"]], "EFP_ELST": [[1007, "efp-elst"], [1202, "efp-elst"]], "EFP_ELST_DAMPING": [[1008, "efp-elst-damping"], [1202, "efp-elst-damping"]], "EFP_EXCH": [[1009, "efp-exch"], [1202, "efp-exch"]], "EFP_IND": [[1010, "efp-ind"], [1202, "efp-ind"]], "EFP_IND_DAMPING": [[1011, "efp-ind-damping"], [1202, "efp-ind-damping"]], "EFP_QM_ELST": [[1012, "efp-qm-elst"], [1202, "efp-qm-elst"]], "EFP_QM_IND": [[1013, "efp-qm-ind"], [1202, "efp-qm-ind"]], "QMEFP": [[1015, "qmefp"], [1202, "qmefp"]], 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[1204, "cubic-grid-spacing"], [1207, "cubic-grid-spacing"], [1718, "cubic-grid-spacing"]], "D_CONVERGENCE": [[1026, "d-convergence"], [1160, "d-convergence"], [1204, "d-convergence"], [1208, "d-convergence"], [1216, "d-convergence"], [1217, "d-convergence"], [1425, "d-convergence"], [1481, "d-convergence"], [1806, "d-convergence"]], "FISAPT_CHARGE_COMPLETENESS": [[1027, "fisapt-charge-completeness"], [1204, "fisapt-charge-completeness"]], "FISAPT_CUBE_DENSMAT": [[1028, "fisapt-cube-densmat"], [1204, "fisapt-cube-densmat"], [1739, "fisapt-cube-densmat"]], "FISAPT_CUBE_LINKIBOS": [[1029, "fisapt-cube-linkibos"], [1204, "fisapt-cube-linkibos"], [1739, "fisapt-cube-linkibos"]], "FISAPT_CUBE_LINKIHOS": [[1030, "fisapt-cube-linkihos"], [1204, "fisapt-cube-linkihos"], [1739, "fisapt-cube-linkihos"]], "FISAPT_DO_FSAPT": [[1031, "fisapt-do-fsapt"], [1204, "fisapt-do-fsapt"]], "FISAPT_DO_FSAPT_DISP": [[1032, "fisapt-do-fsapt-disp"], [1204, "fisapt-do-fsapt-disp"]], "FISAPT_DO_PLOT": [[1033, "fisapt-do-plot"], [1204, "fisapt-do-plot"]], "FISAPT_EXCH_PARPERP": [[1034, "fisapt-exch-parperp"], [1204, "fisapt-exch-parperp"], [1739, "fisapt-exch-parperp"]], "FISAPT_FSAPT_EXCH_SCALE": [[1035, "fisapt-fsapt-exch-scale"], [1204, "fisapt-fsapt-exch-scale"]], "FISAPT_FSAPT_FILEPATH": [[1036, "fisapt-fsapt-filepath"], [1204, "fisapt-fsapt-filepath"]], "FISAPT_FSAPT_IND_RESPONSE": [[1037, "fisapt-fsapt-ind-response"], [1204, "fisapt-fsapt-ind-response"]], "FISAPT_FSAPT_IND_SCALE": [[1038, "fisapt-fsapt-ind-scale"], [1204, "fisapt-fsapt-ind-scale"]], "FISAPT_FSSAPT_FILEPATH": [[1039, "fisapt-fssapt-filepath"], [1204, "fisapt-fssapt-filepath"]], "FISAPT_LINK_ASSIGNMENT": [[1040, "fisapt-link-assignment"], [1204, "fisapt-link-assignment"]], "FISAPT_LINK_ORTHO": [[1041, "fisapt-link-ortho"], [1204, "fisapt-link-ortho"], [1739, "fisapt-link-ortho"]], "FISAPT_LINK_SELECTION": [[1042, "fisapt-link-selection"], [1204, "fisapt-link-selection"]], "FISAPT_MANUAL_LINKS": [[1043, "fisapt-manual-links"], [1204, "fisapt-manual-links"]], "FISAPT_MEM_SAFETY_FACTOR": [[1044, "fisapt-mem-safety-factor"], [1204, "fisapt-mem-safety-factor"]], "FISAPT_PLOT_FILEPATH": [[1045, "fisapt-plot-filepath"], [1204, "fisapt-plot-filepath"]], "LOCAL_IBO_CONDITION": [[1048, "local-ibo-condition"], [1204, "local-ibo-condition"]], "LOCAL_IBO_POWER": [[1049, "local-ibo-power"], [1204, "local-ibo-power"]], "LOCAL_IBO_STARS": [[1050, "local-ibo-stars"], [1204, "local-ibo-stars"]], "LOCAL_IBO_STARS_COMPLETENESS": [[1051, "local-ibo-stars-completeness"], [1204, "local-ibo-stars-completeness"]], "LOCAL_IBO_USE_STARS": [[1052, "local-ibo-use-stars"], [1204, "local-ibo-use-stars"]], "LOCAL_USE_GHOSTS": [[1054, "local-use-ghosts"], [1204, "local-use-ghosts"]], "MINAO_BASIS": [[1056, "minao-basis"], [1204, "minao-basis"]], "SSAPT0_SCALE": [[1057, "ssapt0-scale"], [1204, "ssapt0-scale"]], "ACTIVE_NAT_ORBS": [[1058, "active-nat-orbs"], [1205, "active-nat-orbs"]], "BRUECKNER_MAXITER": [[1059, "brueckner-maxiter"], [1205, "brueckner-maxiter"]], "CC_SCALE_OS": [[1060, "cc-scale-os"], [1205, "cc-scale-os"], [1740, "cc-scale-os"]], "CC_SCALE_SS": [[1061, "cc-scale-ss"], [1205, "cc-scale-ss"], [1740, "cc-scale-ss"]], "CC_TIMINGS": [[1062, "cc-timings"], [1205, "cc-timings"], [1740, "cc-timings"]], "CEPA_LEVEL": [[1063, "cepa-level"], [1205, "cepa-level"], [1740, "cepa-level"]], "CEPA_NO_SINGLES": [[1064, "cepa-no-singles"], [1205, "cepa-no-singles"], [1740, "cepa-no-singles"]], "COMPUTE_MP4_TRIPLES": [[1066, "compute-mp4-triples"], [1205, "compute-mp4-triples"], [1740, "compute-mp4-triples"]], "COMPUTE_TRIPLES": [[1067, "compute-triples"], [1205, "compute-triples"], [1740, "compute-triples"]], "DF_BASIS_CC": [[1068, "df-basis-cc"], [1113, "df-basis-cc"], [1205, "df-basis-cc"], [1207, "df-basis-cc"], [1740, "df-basis-cc"]], "DFCC": [[1069, "dfcc"], [1205, "dfcc"], [1740, "dfcc"]], "MP2_SCALE_OS": [[1074, "mp2-scale-os"], [1205, "mp2-scale-os"], [1740, "mp2-scale-os"]], "MP2_SCALE_SS": [[1075, "mp2-scale-ss"], [1205, "mp2-scale-ss"], [1740, "mp2-scale-ss"]], "OCC_PERCENTAGE": [[1077, "occ-percentage"], [1205, "occ-percentage"]], "OCC_TOLERANCE": [[1078, "occ-tolerance"], [1205, "occ-tolerance"], [1216, "occ-tolerance"], [1446, "occ-tolerance"], [1740, "occ-tolerance"], [1806, "occ-tolerance"]], "RUN_CCSD": [[1080, "run-ccsd"], [1205, "run-ccsd"], [1740, "run-ccsd"]], "RUN_CEPA": [[1081, "run-cepa"], [1205, "run-cepa"], [1740, "run-cepa"]], "RUN_MP2": [[1082, "run-mp2"], [1205, "run-mp2"], [1740, "run-mp2"]], "RUN_MP3": [[1083, "run-mp3"], [1205, "run-mp3"], [1740, "run-mp3"]], "RUN_MP4": [[1084, "run-mp4"], [1205, "run-mp4"], [1740, "run-mp4"]], "SCS_CEPA": [[1086, "scs-cepa"], [1205, "scs-cepa"]], "TRIPLES_LOW_MEMORY": [[1088, "triples-low-memory"], [1205, "triples-low-memory"], [1740, "triples-low-memory"]], "USE_DF_INTS": [[1089, "use-df-ints"], [1205, "use-df-ints"]], "GDMA_LIMIT": [[1090, "gdma-limit"], [1206, "gdma-limit"], [1744, "gdma-limit"]], "GDMA_MULTIPOLE_UNITS": [[1091, "gdma-multipole-units"], [1206, "gdma-multipole-units"], [1744, "gdma-multipole-units"]], "GDMA_ORIGIN": [[1092, "gdma-origin"], [1206, "gdma-origin"], [1744, "gdma-origin"]], "GDMA_RADIUS": [[1093, "gdma-radius"], [1206, "gdma-radius"], [1744, "gdma-radius"]], "GDMA_SWITCH": [[1094, "gdma-switch"], [1206, "gdma-switch"], [1744, "gdma-switch"]], "ACTIVE": [[1095, "active"], [1207, "active"]], "BASIS_RELATIVISTIC": [[1096, "basis-relativistic"], [1207, "basis-relativistic"], [1805, "basis-relativistic"]], "BENCH": [[1097, "bench"], [1207, "bench"]], "BRIANQC_ENABLE": [[1098, "brianqc-enable"], [1207, "brianqc-enable"], [1703, "brianqc-enable"]], "CC_TYPE": [[1099, "cc-type"], [1207, "cc-type"]], "CI_TYPE": [[1100, "ci-type"], [1207, "ci-type"]], "CUBEPROP_BASIS_FUNCTIONS": [[1101, "cubeprop-basis-functions"], [1207, "cubeprop-basis-functions"], [1718, "cubeprop-basis-functions"]], "CUBEPROP_FILEPATH": [[1102, "cubeprop-filepath"], [1207, "cubeprop-filepath"], [1718, "cubeprop-filepath"]], "CUBEPROP_ISOCONTOUR_THRESHOLD": [[1103, "cubeprop-isocontour-threshold"], [1207, "cubeprop-isocontour-threshold"]], "CUBEPROP_ORBITALS": [[1104, "cubeprop-orbitals"], [1207, "cubeprop-orbitals"], [1718, "cubeprop-orbitals"]], "CUBEPROP_TASKS": [[1105, "cubeprop-tasks"], [1207, "cubeprop-tasks"], [1718, "id3"]], "DDX": [[1110, "ddx"], [1195, "ddx"], [1207, "ddx"], [1639, "ddx"], [1722, "ddx"]], "DIE_IF_NOT_CONVERGED": [[1114, "die-if-not-converged"], [1207, "die-if-not-converged"]], "DKH_ORDER": [[1115, "dkh-order"], [1207, "dkh-order"], [1730, "dkh-order"]], "DOCC": [[1116, "docc"], [1163, "docc"], [1207, "docc"], [1208, "docc"]], "EXTERNAL_POTENTIAL_SYMMETRY": [[1117, "external-potential-symmetry"], [1207, "external-potential-symmetry"]], "FREEZE_CORE": [[1118, "freeze-core"], [1207, "freeze-core"], [1216, "freeze-core"], [1438, "freeze-core"], [1740, "freeze-core"], [1806, "freeze-core"], [1806, "id24"]], "FREEZE_CORE_POLICY": [[1119, "freeze-core-policy"], [1207, "freeze-core-policy"]], "FROZEN_DOCC": [[1120, "frozen-docc"], [1207, "frozen-docc"], [1723, "frozen-docc"]], "FROZEN_UOCC": [[1121, "frozen-uocc"], [1207, "frozen-uocc"], [1723, "frozen-uocc"]], "INTEGRAL_PACKAGE": [[1122, "integral-package"], [1207, "integral-package"]], "LITERAL_CFOUR": [[1123, "literal-cfour"], [1207, "literal-cfour"]], "MAT_NUM_COLUMN_PRINT": [[1124, "mat-num-column-print"], [1207, "mat-num-column-print"]], "MAX_RADIAL_MOMENT": [[1125, "max-radial-moment"], [1207, "max-radial-moment"]], "MBIS_D_CONVERGENCE": [[1126, "mbis-d-convergence"], [1207, "mbis-d-convergence"]], "MBIS_MAXITER": [[1127, "mbis-maxiter"], [1207, "mbis-maxiter"]], "MBIS_PRUNING_SCHEME": [[1128, "mbis-pruning-scheme"], [1207, "mbis-pruning-scheme"]], "MBIS_RADIAL_POINTS": [[1129, "mbis-radial-points"], [1207, "mbis-radial-points"]], "MBIS_SPHERICAL_POINTS": [[1130, "mbis-spherical-points"], [1207, "mbis-spherical-points"]], "MOLDEN_WITH_VIRTUAL": [[1131, "molden-with-virtual"], [1207, "molden-with-virtual"], [1760, "molden-with-virtual"]], "MP2_TYPE": [[1132, "mp2-type"], [1207, "mp2-type"]], "MP_TYPE": [[1133, "mp-type"], [1207, "mp-type"]], "NUM_FROZEN_DOCC": [[1134, "num-frozen-docc"], [1207, "num-frozen-docc"]], "NUM_FROZEN_UOCC": [[1135, "num-frozen-uocc"], [1207, "num-frozen-uocc"]], "PARENT_SYMMETRY": [[1136, "parent-symmetry"], [1207, "parent-symmetry"]], "PCM": [[1137, "pcm"], [1207, "pcm"], [1213, "pcm"], [1653, "pcm"], [1772, "pcm"]], "PE": [[1138, "pe"], [1207, "pe"], [1214, "pe"], [1654, "pe"], [1717, "pe"]], "PRINT_NOONS": [[1140, "print-noons"], [1207, "print-noons"]], "PROPERTIES": [[1141, "properties"], [1207, "properties"]], "PROPERTIES_ORIGIN": [[1142, "properties-origin"], [1207, "properties-origin"]], "PUREAM": [[1143, "puream"], [1207, "puream"]], "QC_MODULE": [[1144, "qc-module"], [1207, "qc-module"]], "RAS1": [[1145, "ras1"], [1207, "ras1"]], "RAS2": [[1146, "ras2"], [1207, "ras2"]], "RAS3": [[1147, "ras3"], [1207, "ras3"]], "RAS4": [[1148, "ras4"], [1207, "ras4"]], "RELATIVISTIC": [[1149, "relativistic"], [1207, "relativistic"], [1730, "relativistic"], [1805, "relativistic"]], "RESTRICTED_DOCC": [[1150, "restricted-docc"], [1207, "restricted-docc"], [1723, "restricted-docc"]], "RESTRICTED_UOCC": [[1151, "restricted-uocc"], [1207, "restricted-uocc"], [1723, "restricted-uocc"]], "SCREENING": [[1153, "screening"], [1207, "screening"]], "SOCC": [[1154, "socc"], [1178, "socc"], [1207, "socc"], [1208, "socc"]], "WRITER_FILE_LABEL": [[1156, "writer-file-label"], [1207, "writer-file-label"], [1741, "writer-file-label"], [1760, "writer-file-label"]], "CANONICALIZE_ACTIVE_FAVG": [[1157, "canonicalize-active-favg"], [1208, "canonicalize-active-favg"]], "CANONICALIZE_INACTIVE_FAVG": [[1158, "canonicalize-inactive-favg"], [1208, "canonicalize-inactive-favg"]], "CI_DIIS": [[1159, "ci-diis"], [1208, "ci-diis"]], "FAVG": [[1165, "favg"], [1208, "favg"]], "FAVG_START": [[1166, "favg-start"], [1208, "favg-start"]], "FORCE_TWOCON": [[1168, "force-twocon"], [1208, "force-twocon"]], "INTERNAL_ROTATIONS": [[1169, "internal-rotations"], [1208, "internal-rotations"]], "MO_READ": [[1172, "mo-read"], [1208, "mo-read"], [1211, "mo-read"], [1254, "mo-read"]], "ROTATE_MO_ANGLE": [[1174, "rotate-mo-angle"], [1208, "rotate-mo-angle"]], "ROTATE_MO_IRREP": [[1175, "rotate-mo-irrep"], [1208, "rotate-mo-irrep"]], "ROTATE_MO_P": [[1176, "rotate-mo-p"], [1208, "rotate-mo-p"]], "ROTATE_MO_Q": [[1177, "rotate-mo-q"], [1208, "rotate-mo-q"]], "TURN_ON_ACTV": [[1179, "turn-on-actv"], [1208, "turn-on-actv"]], "WFN_SYM": [[1180, "wfn-sym"], [1208, "wfn-sym"], [1215, "wfn-sym"], [1416, "wfn-sym"]], "OMEGA_ERF": [[1182, "omega-erf"], [1209, "omega-erf"]], "ADC": [[1183, "adc"], [1635, "adc"]], "General": [[1183, "general"], [1184, "general"], [1185, "general"], [1186, "general"], [1187, "general"], [1188, "general"], [1189, "general"], [1190, "general"], [1191, "general"], [1193, "general"], [1194, "general"], [1195, "general"], [1197, "general"], [1198, "general"], [1199, "general"], [1201, "general"], [1202, "general"], [1203, "general"], [1204, "general"], [1205, "general"], [1206, "general"], [1207, "general"], [1208, "general"], [1209, "general"], [1210, "general"], [1211, "general"], [1213, "general"], [1214, "general"], [1215, "general"], [1218, "general"]], "CCDENSITY": [[1184, "ccdensity"]], "Expert": [[1184, "expert"], [1185, "expert"], [1186, "expert"], [1187, "expert"], [1188, "expert"], [1189, "expert"], [1190, "expert"], [1191, "expert"], [1194, "expert"], [1195, "expert"], [1198, "expert"], [1202, "expert"], [1204, "expert"], [1205, "expert"], [1207, "expert"], [1208, "expert"], [1210, "expert"], [1211, "expert"], [1213, "expert"], [1215, "expert"]], "CCENERGY": [[1185, "ccenergy"], [1636, "ccenergy"]], "CCEOM": [[1186, "cceom"]], "CCHBAR": [[1187, "cchbar"]], "CCLAMBDA": [[1188, "cclambda"]], "CCRESPONSE": [[1189, "ccresponse"]], "CCTRANSORT": [[1190, "cctransort"]], "CCTRIPLES": [[1191, "cctriples"]], "CFOUR": [[1192, "cfour"], [1637, "cfour"], [1678, "cfour"]], "Psi4 Control of CFOUR": [[1192, "psi4-control-of-cfour"]], "CFOUR Internal": [[1192, "cfour-internal"]], "Expert Psi4 Control of CFOUR": [[1192, "expert-psi4-control-of-cfour"]], "CPHF": [[1193, "cphf"]], "DCT": [[1194, "dct"], [1638, "dct"]], "DETCI": [[1196, "detci"], [1640, "detci"]], "General Options": [[1196, "general-options"], [1200, "general-options"]], "Diagonalization Methods": [[1196, "diagonalization-methods"]], "Density Matrices": [[1196, "density-matrices"]], "Root Following": [[1196, "root-following"]], "Guess Vectors": [[1196, "guess-vectors"]], "File Handling": [[1196, "file-handling"]], "General-Order Perturbation Theory": [[1196, "general-order-perturbation-theory"]], "General-Order Coupled-Cluster": [[1196, "general-order-coupled-cluster"]], "MCSCF": [[1196, "mcscf"], [1208, "mcscf"], [1649, "mcscf"]], "Expert General Options": [[1196, "expert-general-options"]], "Expert Diagonalization Methods": [[1196, "expert-diagonalization-methods"]], "Expert Density Matrices": [[1196, "expert-density-matrices"]], "Expert Root Following": [[1196, "expert-root-following"]], "Expert Guess Vectors": [[1196, "expert-guess-vectors"]], "Expert File Handling": [[1196, "expert-file-handling"]], "Expert General-Order Perturbation Theory": [[1196, "expert-general-order-perturbation-theory"]], "Expert General-Order Coupled-Cluster": [[1196, "expert-general-order-coupled-cluster"]], "Expert Alternative Algorithms": [[1196, "expert-alternative-algorithms"]], "DFEP2": [[1197, "dfep2"]], "DFMP2": [[1198, "dfmp2"], [1641, "dfmp2"]], "DFOCC": [[1199, "dfocc"], [1642, "dfocc"]], "DLPNO": [[1200, "dlpno"], [1643, "dlpno"]], "Expert Expert Options": [[1200, "expert-expert-options"]], "DMRG": [[1201, "dmrg"], [1644, "dmrg"]], "EFP": [[1202, "efp"], [1645, "efp"]], "FINDIF": [[1203, "findif"]], "FNOCC": [[1205, "fnocc"], [1647, "fnocc"]], "GDMA": [[1206, "gdma"], [1648, "gdma"], [1687, "gdma"]], "GLOBALS": [[1207, "globals"]], "MINTS": [[1209, "mints"]], "MRCC": [[1210, "mrcc"], [1650, "mrcc"], [1691, "mrcc"]], "MRCC_LEVEL": [[1210, "mrcc-level"], [1221, "mrcc-level"]], "MRCC_NUM_DOUBLET_ROOTS": [[1210, "mrcc-num-doublet-roots"], [1223, "mrcc-num-doublet-roots"]], "MRCC_NUM_SINGLET_ROOTS": [[1210, "mrcc-num-singlet-roots"], [1224, "mrcc-num-singlet-roots"]], "MRCC_NUM_TRIPLET_ROOTS": [[1210, "mrcc-num-triplet-roots"], [1225, "mrcc-num-triplet-roots"]], "MRCC_METHOD": [[1210, "mrcc-method"], [1222, "mrcc-method"]], "MRCC_OMP_NUM_THREADS": [[1210, "mrcc-omp-num-threads"], [1226, "mrcc-omp-num-threads"]], "MRCC_RESTART": [[1210, "mrcc-restart"], [1227, "mrcc-restart"]], "OCC": [[1211, "occ"], [1651, "occ"]], "CCL_ENERGY": [[1211, "ccl-energy"], [1230, "ccl-energy"]], "CEPA_OS_SCALE": [[1211, "cepa-os-scale"], [1231, "cepa-os-scale"]], "CEPA_SOS_SCALE": [[1211, "cepa-sos-scale"], [1232, "cepa-sos-scale"]], "CEPA_SS_SCALE": [[1211, "cepa-ss-scale"], [1233, "cepa-ss-scale"]], "CEPA_TYPE": [[1211, "cepa-type"], [1234, "cepa-type"]], "EA_POLES": [[1211, "ea-poles"], [1244, "ea-poles"]], "EKT_EA": [[1211, "ekt-ea"], [1245, "ekt-ea"]], "EP_EA_POLES": [[1211, "ep-ea-poles"], [1247, "ep-ea-poles"]], "EP_IP_POLES": [[1211, "ep-ip-poles"], [1248, "ep-ip-poles"]], "EP_MAXITER": [[1211, "ep-maxiter"], [1249, "ep-maxiter"]], "IP_POLES": [[1211, "ip-poles"], [1250, "ip-poles"]], "MOGRAD_DAMPING": [[1211, "mograd-damping"], [1257, "mograd-damping"]], "MO_WRITE": [[1211, "mo-write"], [1256, "mo-write"]], "OS_SCALE": [[1211, "os-scale"], [1269, "os-scale"]], "RELAXED": [[1211, "relaxed"], [1274, "relaxed"]], "SS_SCALE": [[1211, "ss-scale"], [1280, "ss-scale"]], "SYMMETRIZE": [[1211, "symmetrize"], [1281, "symmetrize"]], "TPDM_ABCD_TYPE": [[1211, "tpdm-abcd-type"], [1282, "tpdm-abcd-type"], [1767, "tpdm-abcd-type"]], "SPIN_SCALE_TYPE": [[1211, "spin-scale-type"], [1279, "spin-scale-type"]], "OPTKING": [[1212, "optking"]], "Optimization Algorithm": [[1212, "optimization-algorithm"]], "CARTESIAN_SYM_TOLERANCE": [[1212, "cartesian-sym-tolerance"], [1287, "cartesian-sym-tolerance"]], "CONSECUTIVE_BACKSTEPS": [[1212, "consecutive-backsteps"], [1288, "consecutive-backsteps"]], "DYNAMIC_LEVEL": [[1212, "dynamic-level"], [1290, "dynamic-level"]], "ENSURE_BT_CONVERGENCE": [[1212, "ensure-bt-convergence"], [1291, "ensure-bt-convergence"]], "EXT_FORCE_BEND": [[1212, "ext-force-bend"], [1292, "ext-force-bend"]], "EXT_FORCE_CARTESIAN": [[1212, "ext-force-cartesian"], [1293, "ext-force-cartesian"]], "EXT_FORCE_DIHEDRAL": [[1212, "ext-force-dihedral"], [1294, "ext-force-dihedral"]], "EXT_FORCE_DISTANCE": [[1212, "ext-force-distance"], [1295, "ext-force-distance"]], "EXT_FORCE_OOFP": [[1212, "ext-force-oofp"], [1296, "ext-force-oofp"]], "FROZEN_BEND": [[1212, "frozen-bend"], [1302, "frozen-bend"]], "FROZEN_CARTESIAN": [[1212, "frozen-cartesian"], [1303, "frozen-cartesian"]], "FROZEN_DIHEDRAL": [[1212, "frozen-dihedral"], [1304, "frozen-dihedral"]], "FROZEN_DISTANCE": [[1212, "frozen-distance"], [1305, "frozen-distance"]], "FROZEN_OOFP": [[1212, "frozen-oofp"], [1306, "frozen-oofp"]], "GEOM_MAXITER": [[1212, "geom-maxiter"], [1309, "geom-maxiter"], [1771, "geom-maxiter"]], "H_UPDATE_DEN_TOL": [[1212, "h-update-den-tol"], [1312, "h-update-den-tol"]], "INTERFRAG_STEP_LIMIT": [[1212, "interfrag-step-limit"], [1324, "interfrag-step-limit"]], "INTRAFRAG_STEP_LIMIT": [[1212, "intrafrag-step-limit"], [1327, "intrafrag-step-limit"]], "INTRAFRAG_STEP_LIMIT_MAX": [[1212, "intrafrag-step-limit-max"], [1328, "intrafrag-step-limit-max"]], "INTRAFRAG_STEP_LIMIT_MIN": [[1212, "intrafrag-step-limit-min"], [1329, "intrafrag-step-limit-min"]], "IRC_DIRECTION": [[1212, "irc-direction"], [1330, "irc-direction"]], "IRC_POINTS": [[1212, "irc-points"], [1331, "irc-points"]], "IRC_STEP_SIZE": [[1212, "irc-step-size"], [1332, "irc-step-size"]], "OPT_COORDINATES": [[1212, "opt-coordinates"], [1336, "opt-coordinates"]], "OPT_TYPE": [[1212, "opt-type"], [1338, "opt-type"], [1771, "opt-type"]], "PRINT_OPT_PARAMS": [[1212, "print-opt-params"], [1339, "print-opt-params"]], "RANGED_BEND": [[1212, "ranged-bend"], [1341, "ranged-bend"]], "RANGED_DIHEDRAL": [[1212, "ranged-dihedral"], [1342, "ranged-dihedral"]], "RANGED_DISTANCE": [[1212, "ranged-distance"], [1343, "ranged-distance"]], "RANGED_OOFP": [[1212, "ranged-oofp"], [1344, "ranged-oofp"]], "RFO_FOLLOW_ROOT": [[1212, "rfo-follow-root"], [1345, "rfo-follow-root"]], "RFO_NORMALIZATION_MAX": [[1212, "rfo-normalization-max"], [1346, "rfo-normalization-max"]], "RFO_ROOT": [[1212, "rfo-root"], [1347, "rfo-root"]], "RSRFO_ALPHA_MAX": [[1212, "rsrfo-alpha-max"], [1350, "rsrfo-alpha-max"]], "STEP_TYPE": [[1212, "step-type"], [1352, "step-type"], [1771, "step-type"]], "Convergence Control": [[1212, "convergence-control"]], "FLEXIBLE_G_CONVERGENCE": [[1212, "flexible-g-convergence"], [1297, "flexible-g-convergence"]], "G_CONVERGENCE": [[1212, "g-convergence"], [1308, "g-convergence"], [1771, "g-convergence"]], "MAX_DISP_G_CONVERGENCE": [[1212, "max-disp-g-convergence"], [1333, "max-disp-g-convergence"]], "MAX_ENERGY_G_CONVERGENCE": [[1212, "max-energy-g-convergence"], [1334, "max-energy-g-convergence"]], "MAX_FORCE_G_CONVERGENCE": [[1212, "max-force-g-convergence"], [1335, "max-force-g-convergence"]], "RMS_DISP_G_CONVERGENCE": [[1212, "rms-disp-g-convergence"], [1348, "rms-disp-g-convergence"]], "RMS_FORCE_G_CONVERGENCE": [[1212, "rms-force-g-convergence"], [1349, "rms-force-g-convergence"]], "Hessian Update": [[1212, "hessian-update"]], "CART_HESS_READ": [[1212, "cart-hess-read"], [1286, "cart-hess-read"]], "FULL_HESS_EVERY": [[1212, "full-hess-every"], [1307, "full-hess-every"], [1771, "full-hess-every"]], "HESS_UPDATE": [[1212, "hess-update"], [1313, "hess-update"]], "HESS_UPDATE_LIMIT": [[1212, "hess-update-limit"], [1314, "hess-update-limit"]], "HESS_UPDATE_LIMIT_MAX": [[1212, "hess-update-limit-max"], [1315, "hess-update-limit-max"]], "HESS_UPDATE_LIMIT_SCALE": [[1212, "hess-update-limit-scale"], [1316, "hess-update-limit-scale"]], "HESS_UPDATE_USE_LAST": [[1212, "hess-update-use-last"], [1317, "hess-update-use-last"]], "INTRAFRAG_HESS": [[1212, "intrafrag-hess"], [1326, "intrafrag-hess"]], "Fragment/Internal Coordinate Control": [[1212, "fragment-internal-coordinate-control"]], "ADD_AUXILIARY_BONDS": [[1212, "add-auxiliary-bonds"], [1284, "add-auxiliary-bonds"]], "AUXILIARY_BOND_FACTOR": [[1212, "auxiliary-bond-factor"], [1285, "auxiliary-bond-factor"]], "COVALENT_CONNECT": [[1212, "covalent-connect"], [1289, "covalent-connect"]], "FRAG_MODE": [[1212, "frag-mode"], [1298, "frag-mode"]], "FRAG_REF_ATOMS": [[1212, "frag-ref-atoms"], [1299, "frag-ref-atoms"]], "FREEZE_INTERFRAG": [[1212, "freeze-interfrag"], [1300, "freeze-interfrag"]], "FREEZE_INTRAFRAG": [[1212, "freeze-intrafrag"], [1301, "freeze-intrafrag"]], "H_BOND_CONNECT": [[1212, "h-bond-connect"], [1310, "h-bond-connect"]], "H_GUESS_EVERY": [[1212, "h-guess-every"], [1311, "h-guess-every"]], "INTCOS_GENERATE_EXIT": [[1212, "intcos-generate-exit"], [1318, "intcos-generate-exit"]], "INTERFRAGMENT_CONNECT": [[1212, "interfragment-connect"], [1325, "interfragment-connect"]], "INTERFRAG_COLLINEAR_TOL": [[1212, "interfrag-collinear-tol"], [1319, "interfrag-collinear-tol"]], "INTERFRAG_COORDS": [[1212, "interfrag-coords"], [1320, "interfrag-coords"]], "INTERFRAG_DIST_INV": [[1212, "interfrag-dist-inv"], [1321, "interfrag-dist-inv"]], "INTERFRAG_HESS": [[1212, "interfrag-hess"], [1322, "interfrag-hess"]], "INTERFRAG_MODE": [[1212, "interfrag-mode"], [1323, "interfrag-mode"]], "Misc.": [[1212, "misc"]], "OPT_RESTART": [[1212, "opt-restart"], [1337, "opt-restart"]], "PRINT_TRAJECTORY_XYZ_FILE": [[1212, "print-trajectory-xyz-file"], [1340, "print-trajectory-xyz-file"]], "SAVE_OPTIMIZATION": [[1212, "save-optimization"], [1351, "save-optimization"]], "TEST_B": [[1212, "test-b"], [1353, "test-b"]], "TEST_DERIVATIVE_B": [[1212, "test-derivative-b"], [1354, "test-derivative-b"]], "WRITE_OPT_HISTORY": [[1212, "write-opt-history"], [1355, "write-opt-history"]], "WRITE_OPT_RESULT": [[1212, "write-opt-result"], [1356, "write-opt-result"]], "WRITE_TRAJECTORY": [[1212, "write-trajectory"], [1357, "write-trajectory"]], "PCM_CC_TYPE": [[1213, "pcm-cc-type"], [1358, "pcm-cc-type"], [1772, "pcm-cc-type"]], "PCMSOLVER_PARSED_FNAME": [[1213, "pcmsolver-parsed-fname"], [1360, "pcmsolver-parsed-fname"]], "PCM_SCF_TYPE": [[1213, "pcm-scf-type"], [1359, "pcm-scf-type"], [1772, "pcm-scf-type"]], "BORDER": [[1214, "border"], [1361, "border"], [1717, "border"]], "BORDER_N_REDIST": [[1214, "border-n-redist"], [1362, "border-n-redist"], [1717, "border-n-redist"]], "BORDER_REDIST_ORDER": [[1214, "border-redist-order"], [1363, "border-redist-order"], [1717, "border-redist-order"]], "BORDER_REDIST_POL": [[1214, "border-redist-pol"], [1364, "border-redist-pol"], [1717, "border-redist-pol"]], "BORDER_RMIN": [[1214, "border-rmin"], [1365, "border-rmin"], [1717, "border-rmin"]], "BORDER_RMIN_UNIT": [[1214, "border-rmin-unit"], [1366, "border-rmin-unit"], [1717, "border-rmin-unit"]], "BORDER_TYPE": [[1214, "border-type"], [1367, "border-type"], [1717, "border-type"]], "DAMPING_FACTOR_INDUCED": [[1214, "damping-factor-induced"], [1370, "damping-factor-induced"]], "DAMPING_FACTOR_MULTIPOLE": [[1214, "damping-factor-multipole"], [1371, "damping-factor-multipole"]], "DAMP_INDUCED": [[1214, "damp-induced"], [1368, "damp-induced"]], "DAMP_MULTIPOLE": [[1214, "damp-multipole"], [1369, "damp-multipole"]], "INDUCED_CONVERGENCE": [[1214, "induced-convergence"], [1372, "induced-convergence"], [1717, "induced-convergence"]], "ISOTROPIC_POL": [[1214, "isotropic-pol"], [1373, "isotropic-pol"], [1717, "isotropic-pol"]], "PE_ECP": [[1214, "pe-ecp"], [1375, "pe-ecp"]], "POTFILE": [[1214, "potfile"], [1376, "potfile"], [1717, "potfile"]], "SUMMATION_FIELDS": [[1214, "summation-fields"], [1377, "summation-fields"]], "TREE_EXPANSION_ORDER": [[1214, "tree-expansion-order"], [1378, "tree-expansion-order"]], "TREE_THETA": [[1214, "tree-theta"], [1379, "tree-theta"]], "PSIMRCC": [[1215, "psimrcc"], [1655, "psimrcc"]], "CORR_ANSATZ": [[1215, "corr-ansatz"], [1381, "corr-ansatz"]], "CORR_CCSD_T": [[1215, "corr-ccsd-t"], [1382, "corr-ccsd-t"]], "CORR_CHARGE": [[1215, "corr-charge"], [1383, "corr-charge"]], "CORR_MULTP": [[1215, "corr-multp"], [1384, "corr-multp"]], "CORR_WFN": [[1215, "corr-wfn"], [1385, "corr-wfn"]], "COUPLING": [[1215, "coupling"], [1386, "coupling"]], "COUPLING_TERMS": [[1215, "coupling-terms"], [1387, "coupling-terms"]], "DIAGONALIZE_HEFF": [[1215, "diagonalize-heff"], [1390, "diagonalize-heff"]], "DIAGONAL_CCSD_T": [[1215, "diagonal-ccsd-t"], [1389, "diagonal-ccsd-t"]], "DIIS_START": [[1215, "diis-start"], [1217, "diis-start"], [1392, "diis-start"], [1534, "diis-start"]], "FAVG_CCSD_T": [[1215, "favg-ccsd-t"], [1394, "favg-ccsd-t"]], "HEFF4": [[1215, "heff4"], [1396, "heff4"]], "HEFF_PRINT": [[1215, "heff-print"], [1397, "heff-print"]], "LOCK_SINGLET": [[1215, "lock-singlet"], [1398, "lock-singlet"]], "MP2_CCSD_METHOD": [[1215, "mp2-ccsd-method"], [1400, "mp2-ccsd-method"]], "MP2_GUESS": [[1215, "mp2-guess"], [1401, "mp2-guess"]], "NO_SINGLES": [[1215, "no-singles"], [1402, "no-singles"]], "OFFDIAGONAL_CCSD_T": [[1215, "offdiagonal-ccsd-t"], [1403, "offdiagonal-ccsd-t"]], "PERTURB_CBS": [[1215, "perturb-cbs"], [1404, "perturb-cbs"]], "PERTURB_CBS_COUPLING": [[1215, "perturb-cbs-coupling"], [1405, "perturb-cbs-coupling"]], "PT_ENERGY": [[1215, "pt-energy"], [1406, "pt-energy"]], "SMALL_CUTOFF": [[1215, "small-cutoff"], [1408, "small-cutoff"]], "TIKHONOW_MAX": [[1215, "tikhonow-max"], [1409, "tikhonow-max"]], "TRIPLES_ALGORITHM": [[1215, "triples-algorithm"], [1412, "triples-algorithm"]], "TRIPLES_DIIS": [[1215, "triples-diis"], [1413, "triples-diis"]], "USE_SPIN_SYM": [[1215, "use-spin-sym"], [1414, "use-spin-sym"]], "ZERO_INTERNAL_AMPS": [[1215, "zero-internal-amps"], [1417, "zero-internal-amps"]], "TIKHONOW_TRIPLES": [[1215, "tikhonow-triples"], [1411, "tikhonow-triples"]], "USE_SPIN_SYMMETRY": [[1215, "use-spin-symmetry"], [1415, "use-spin-symmetry"]], "SAPT": [[1216, "sapt"], [1217, "sapt"], [1596, "sapt"], [1656, "sapt"]], "SAPT(HF)": [[1216, "sapt-hf"]], "AIO_CPHF": [[1216, "aio-cphf"], [1418, "aio-cphf"], [1806, "aio-cphf"]], "AIO_DF_INTS": [[1216, "aio-df-ints"], [1419, "aio-df-ints"], [1806, "aio-df-ints"]], "CCD_E_CONVERGENCE": [[1216, "ccd-e-convergence"], [1421, "ccd-e-convergence"]], "CCD_MAXITER": [[1216, "ccd-maxiter"], [1422, "ccd-maxiter"]], "CCD_T_CONVERGENCE": [[1216, "ccd-t-convergence"], [1423, "ccd-t-convergence"]], "DENOMINATOR_ALGORITHM": [[1216, "denominator-algorithm"], [1426, "denominator-algorithm"], [1806, "denominator-algorithm"]], "DENOMINATOR_DELTA": [[1216, "denominator-delta"], [1427, "denominator-delta"], [1806, "denominator-delta"]], "DF_BASIS_ELST": [[1216, "df-basis-elst"], [1428, "df-basis-elst"], [1806, "df-basis-elst"]], "DF_BASIS_SAPT": [[1216, "df-basis-sapt"], [1429, "df-basis-sapt"], [1806, "df-basis-sapt"], [1806, "id23"]], "EXCH_SCALE_ALPHA": [[1216, "exch-scale-alpha"], [1437, "exch-scale-alpha"], [1806, "exch-scale-alpha"]], "MAX_CCD_DIISVECS": [[1216, "max-ccd-diisvecs"], [1440, "max-ccd-diisvecs"]], "MIN_CCD_DIISVECS": [[1216, "min-ccd-diisvecs"], [1442, "min-ccd-diisvecs"]], "NAT_ORBS_T2": [[1216, "nat-orbs-t2"], [1443, "nat-orbs-t2"], [1806, "nat-orbs-t2"]], "NAT_ORBS_T3": [[1216, "nat-orbs-t3"], [1444, "nat-orbs-t3"], [1806, "nat-orbs-t3"]], "NAT_ORBS_V4": [[1216, "nat-orbs-v4"], [1445, "nat-orbs-v4"], [1806, "nat-orbs-v4"]], "SAPT_LEVEL": [[1216, "sapt-level"], [1463, "sapt-level"], [1806, "sapt-level"]], "SAPT_MEM_CHECK": [[1216, "sapt-mem-check"], [1464, "sapt-mem-check"], [1806, "sapt-mem-check"]], "SAPT_MEM_SAFETY": [[1216, "sapt-mem-safety"], [1466, "sapt-mem-safety"], [1806, "sapt-mem-safety"]], "SAPT(DFT)": [[1216, "sapt-dft"], [1806, "sapt-dft"]], "SAPT_DFT_DO_DHF": [[1216, "sapt-dft-do-dhf"], [1451, "sapt-dft-do-dhf"], [1806, "sapt-dft-do-dhf"]], "SAPT_DFT_EXCH_DISP_SCALE_SCHEME": [[1216, "sapt-dft-exch-disp-scale-scheme"], [1454, "sapt-dft-exch-disp-scale-scheme"], [1806, "sapt-dft-exch-disp-scale-scheme"]], "SAPT_DFT_GRAC_SHIFT_A": [[1216, "sapt-dft-grac-shift-a"], [1457, "sapt-dft-grac-shift-a"], [1806, "sapt-dft-grac-shift-a"]], "SAPT_DFT_GRAC_SHIFT_B": [[1216, "sapt-dft-grac-shift-b"], [1458, "sapt-dft-grac-shift-b"], [1806, "sapt-dft-grac-shift-b"]], "Expert SAPT(HF)": [[1216, "expert-sapt-hf"]], "COUPLED_INDUCTION": [[1216, "coupled-induction"], [1424, "coupled-induction"], [1806, "coupled-induction"], [1806, "id13"]], "DO_CCD_DISP": [[1216, "do-ccd-disp"], [1430, "do-ccd-disp"], [1806, "do-ccd-disp"]], "DO_DISP_EXCH_SINF": [[1216, "do-disp-exch-sinf"], [1431, "do-disp-exch-sinf"], [1806, "do-disp-exch-sinf"]], "DO_IND30_EXCH_SINF": [[1216, "do-ind30-exch-sinf"], [1432, "do-ind30-exch-sinf"], [1806, "do-ind30-exch-sinf"]], "DO_IND_EXCH_SINF": [[1216, "do-ind-exch-sinf"], [1433, "do-ind-exch-sinf"], [1806, "do-ind-exch-sinf"]], "DO_MBPT_DISP": [[1216, "do-mbpt-disp"], [1434, "do-mbpt-disp"], [1806, "do-mbpt-disp"]], "DO_THIRD_ORDER": [[1216, "do-third-order"], [1435, "do-third-order"], [1806, "do-third-order"]], "SAPT0_E10": [[1216, "sapt0-e10"], [1448, "sapt0-e10"]], "SAPT0_E20DISP": [[1216, "sapt0-e20disp"], [1449, "sapt0-e20disp"]], "SAPT0_E20IND": [[1216, "sapt0-e20ind"], [1450, "sapt0-e20ind"]], "SAPT_MEM_FACTOR": [[1216, "sapt-mem-factor"], [1465, "sapt-mem-factor"]], "Expert SAPT(DFT)": [[1216, "expert-sapt-dft"]], "SAPT_DFT_DO_HYBRID": [[1216, "sapt-dft-do-hybrid"], [1452, "sapt-dft-do-hybrid"], [1806, "sapt-dft-do-hybrid"]], "SAPT_DFT_EXCH_DISP_FIXED_SCALE": [[1216, "sapt-dft-exch-disp-fixed-scale"], [1453, "sapt-dft-exch-disp-fixed-scale"], [1806, "sapt-dft-exch-disp-fixed-scale"]], "SAPT_DFT_FUNCTIONAL": [[1216, "sapt-dft-functional"], [1455, "sapt-dft-functional"], [1806, "sapt-dft-functional"]], "SAPT_DFT_GRAC_DETERMINATION": [[1216, "sapt-dft-grac-determination"], [1456, "sapt-dft-grac-determination"]], "SAPT_DFT_MP2_DISP_ALG": [[1216, "sapt-dft-mp2-disp-alg"], [1459, "sapt-dft-mp2-disp-alg"], [1806, "sapt-dft-mp2-disp-alg"]], "SAPT_FDDS_DISP_LEG_LAMBDA": [[1216, "sapt-fdds-disp-leg-lambda"], [1460, "sapt-fdds-disp-leg-lambda"]], "SAPT_FDDS_DISP_NUM_POINTS": [[1216, "sapt-fdds-disp-num-points"], [1461, "sapt-fdds-disp-num-points"]], "SAPT_FDDS_V2_RHO_CUTOFF": [[1216, "sapt-fdds-v2-rho-cutoff"], [1462, "sapt-fdds-v2-rho-cutoff"]], "SAPT_QUIET": [[1216, "sapt-quiet"], [1467, "sapt-quiet"], [1806, "sapt-quiet"]], "SCF": [[1217, "scf"], [1657, "scf"]], "General Wavefunction Info": [[1217, "general-wavefunction-info"]], "DF_SCF_GUESS": [[1217, "df-scf-guess"], [1494, "df-scf-guess"]], "GUESS": [[1217, "guess"], [1547, "guess"]], "GUESS_MIX": [[1217, "guess-mix"], [1548, "guess-mix"]], "GUESS_PERSIST": [[1217, "guess-persist"], [1549, "guess-persist"]], "MAX_MEM_BUF": [[1217, "max-mem-buf"], [1560, "max-mem-buf"]], "ORBITALS_WRITE": [[1217, "orbitals-write"], [1568, "orbitals-write"]], "PRINT_BASIS": [[1217, "print-basis"], [1577, "print-basis"]], "PRINT_MOS": [[1217, "print-mos"], [1578, "print-mos"]], "SAPGAU_BASIS": [[1217, "sapgau-basis"], [1595, "sapgau-basis"]], "SAVE_JK": [[1217, "save-jk"], [1597, "save-jk"]], "SCF_MEM_SAFETY_FACTOR": [[1217, "scf-mem-safety-factor"], [1602, "scf-mem-safety-factor"]], "SCF_PROPERTIES": [[1217, "scf-properties"], [1603, "scf-properties"]], "S_CHOLESKY_TOLERANCE": [[1217, "s-cholesky-tolerance"], [1584, "s-cholesky-tolerance"]], "S_ORTHOGONALIZATION": [[1217, "s-orthogonalization"], [1585, "s-orthogonalization"]], "S_TOLERANCE": [[1217, "s-tolerance"], [1586, "s-tolerance"]], "Convergence Control/Stabilization": [[1217, "convergence-control-stabilization"]], "BASIS_GUESS": [[1217, "basis-guess"], [1469, "basis-guess"]], "DAMPING_CONVERGENCE": [[1217, "damping-convergence"], [1482, "damping-convergence"]], "DF_BASIS_GUESS": [[1217, "df-basis-guess"], [1484, "df-basis-guess"]], "DIIS_RMS_ERROR": [[1217, "diis-rms-error"], [1533, "diis-rms-error"]], "FAIL_ON_MAXITER": [[1217, "fail-on-maxiter"], [1538, "fail-on-maxiter"]], "INCFOCK": [[1217, "incfock"], [1550, "incfock"]], "INCFOCK_CONVERGENCE": [[1217, "incfock-convergence"], [1551, "incfock-convergence"]], "INCFOCK_FULL_FOCK_EVERY": [[1217, "incfock-full-fock-every"], [1552, "incfock-full-fock-every"]], "LEVEL_SHIFT_CUTOFF": [[1217, "level-shift-cutoff"], [1555, "level-shift-cutoff"]], "LINK_INTS_TOLERANCE": [[1217, "link-ints-tolerance"], [1556, "link-ints-tolerance"]], "MOM_OCC": [[1217, "mom-occ"], [1563, "mom-occ"]], "MOM_START": [[1217, "mom-start"], [1564, "mom-start"]], "MOM_VIR": [[1217, "mom-vir"], [1565, "mom-vir"]], "SCF_INITIAL_ACCELERATOR": [[1217, "scf-initial-accelerator"], [1599, "scf-initial-accelerator"]], "SCF_INITIAL_FINISH_DIIS_TRANSITION": [[1217, "scf-initial-finish-diis-transition"], [1600, "scf-initial-finish-diis-transition"]], "SCF_INITIAL_START_DIIS_TRANSITION": [[1217, "scf-initial-start-diis-transition"], [1601, "scf-initial-start-diis-transition"]], "SOLVER_N_ROOT": [[1217, "solver-n-root"], [1608, "solver-n-root"]], "SOLVER_ROOTS_PER_IRREP": [[1217, "solver-roots-per-irrep"], [1609, "solver-roots-per-irrep"]], "SOSCF": [[1217, "soscf"], [1610, "soscf"]], "SOSCF_CONV": [[1217, "soscf-conv"], [1611, "soscf-conv"]], "SOSCF_MAX_ITER": [[1217, "soscf-max-iter"], [1612, "soscf-max-iter"]], "SOSCF_MIN_ITER": [[1217, "soscf-min-iter"], [1613, "soscf-min-iter"]], "SOSCF_PRINT": [[1217, "soscf-print"], [1614, "soscf-print"]], "SOSCF_START_CONVERGENCE": [[1217, "soscf-start-convergence"], [1615, "soscf-start-convergence"]], "STABILITY_ANALYSIS": [[1217, "stability-analysis"], [1616, "stability-analysis"]], "Fractional Occupation UHF/UKS": [[1217, "fractional-occupation-uhf-uks"]], "FRAC_DIIS": [[1217, "frac-diis"], [1541, "frac-diis"]], "FRAC_LOAD": [[1217, "frac-load"], [1542, "frac-load"]], "FRAC_OCC": [[1217, "frac-occ"], [1543, "frac-occ"]], "FRAC_RENORMALIZE": [[1217, "frac-renormalize"], [1544, "frac-renormalize"]], "FRAC_START": [[1217, "frac-start"], [1545, "frac-start"]], "FRAC_VAL": [[1217, "frac-val"], [1546, "frac-val"]], "Environmental Effects": [[1217, "environmental-effects"]], "EXTERN": [[1217, "extern"], [1537, "extern"]], "ONEPOT_GRID_READ": [[1217, "onepot-grid-read"], [1567, "onepot-grid-read"]], "PERTURB_DIPOLE": [[1217, "perturb-dipole"], [1570, "perturb-dipole"]], "PERTURB_H": [[1217, "perturb-h"], [1571, "perturb-h"]], "PERTURB_WITH": [[1217, "perturb-with"], [1573, "perturb-with"]], "PHI_POINTS": [[1217, "phi-points"], [1574, "phi-points"]], "RADIUS": [[1217, "radius"], [1582, "radius"]], "R_POINTS": [[1217, "r-points"], [1581, "r-points"]], "THETA_POINTS": [[1217, "theta-points"], [1626, "theta-points"]], "THICKNESS": [[1217, "thickness"], [1627, "thickness"]], "DFSCF Algorithm": [[1217, "dfscf-algorithm"]], "DF_BUMP_R0": [[1217, "df-bump-r0"], [1487, "df-bump-r0"]], "DF_BUMP_R1": [[1217, "df-bump-r1"], [1488, "df-bump-r1"]], "DF_DOMAINS": [[1217, "df-domains"], [1489, "df-domains"]], "DF_METRIC": [[1217, "df-metric"], [1493, "df-metric"]], "DF_THETA": [[1217, "df-theta"], [1495, "df-theta"]], "COSX Algorithm": [[1217, "cosx-algorithm"]], "COSX_INTS_TOLERANCE": [[1217, "cosx-ints-tolerance"], [1473, "cosx-ints-tolerance"]], "COSX_MAXITER_FINAL": [[1217, "cosx-maxiter-final"], [1474, "cosx-maxiter-final"]], "COSX_RADIAL_POINTS_FINAL": [[1217, "cosx-radial-points-final"], [1477, "cosx-radial-points-final"]], "COSX_RADIAL_POINTS_INITIAL": [[1217, "cosx-radial-points-initial"], [1478, "cosx-radial-points-initial"]], "COSX_SPHERICAL_POINTS_FINAL": [[1217, "cosx-spherical-points-final"], [1479, "cosx-spherical-points-final"]], "COSX_SPHERICAL_POINTS_INITIAL": [[1217, "cosx-spherical-points-initial"], [1480, "cosx-spherical-points-initial"]], "SAD Guess Algorithm": [[1217, "sad-guess-algorithm"]], "SAD_D_CONVERGENCE": [[1217, "sad-d-convergence"], [1588, "sad-d-convergence"]], "SAD_E_CONVERGENCE": [[1217, "sad-e-convergence"], [1589, "sad-e-convergence"]], "DFT": [[1217, "dft"]], "DFT_ALPHA": [[1217, "dft-alpha"], [1496, "dft-alpha"]], "DFT_ALPHA_C": [[1217, "dft-alpha-c"], [1497, "dft-alpha-c"]], "DFT_BASIS_TOLERANCE": [[1217, "dft-basis-tolerance"], [1498, "dft-basis-tolerance"]], "DFT_BS_RADIUS_ALPHA": [[1217, "dft-bs-radius-alpha"], [1503, "dft-bs-radius-alpha"]], "DFT_DISPERSION_PARAMETERS": [[1217, "dft-dispersion-parameters"], [1505, "dft-dispersion-parameters"]], "DFT_GRAC_ALPHA": [[1217, "dft-grac-alpha"], [1506, "dft-grac-alpha"]], "DFT_GRAC_BETA": [[1217, "dft-grac-beta"], [1507, "dft-grac-beta"]], "DFT_GRAC_SHIFT": [[1217, "dft-grac-shift"], [1509, "dft-grac-shift"]], "DFT_NUCLEAR_SCHEME": [[1217, "dft-nuclear-scheme"], [1512, "dft-nuclear-scheme"]], "DFT_OMEGA": [[1217, "dft-omega"], [1513, "dft-omega"]], "DFT_OMEGA_C": [[1217, "dft-omega-c"], [1514, "dft-omega-c"]], "DFT_PRUNING_SCHEME": [[1217, "dft-pruning-scheme"], [1516, "dft-pruning-scheme"]], "DFT_RADIAL_POINTS": [[1217, "dft-radial-points"], [1517, "dft-radial-points"]], "DFT_RADIAL_SCHEME": [[1217, "dft-radial-scheme"], [1518, "dft-radial-scheme"]], "DFT_SPHERICAL_POINTS": [[1217, "dft-spherical-points"], [1520, "dft-spherical-points"]], "DFT_SPHERICAL_SCHEME": [[1217, "dft-spherical-scheme"], [1521, "dft-spherical-scheme"]], "DFT_V2_RHO_CUTOFF": [[1217, "dft-v2-rho-cutoff"], [1522, "dft-v2-rho-cutoff"]], "DFT_VV10_B": [[1217, "dft-vv10-b"], [1523, "dft-vv10-b"]], "DFT_VV10_C": [[1217, "dft-vv10-c"], [1524, "dft-vv10-c"]], "DFT_VV10_POSTSCF": [[1217, "dft-vv10-postscf"], [1525, "dft-vv10-postscf"]], "DFT_VV10_RADIAL_POINTS": [[1217, "dft-vv10-radial-points"], [1526, "dft-vv10-radial-points"]], "DFT_VV10_SPHERICAL_POINTS": [[1217, "dft-vv10-spherical-points"], [1528, "dft-vv10-spherical-points"]], "NL_DISPERSION_PARAMETERS": [[1217, "nl-dispersion-parameters"], [1566, "nl-dispersion-parameters"]], "SAVE_UHF_NOS": [[1217, "save-uhf-nos"], [1598, "save-uhf-nos"]], "UHF_NOONS": [[1217, "uhf-noons"], [1629, "uhf-noons"]], "TDSCF": [[1217, "tdscf"]], "TDSCF_COEFF_CUTOFF": [[1217, "tdscf-coeff-cutoff"], [1617, "tdscf-coeff-cutoff"], [1810, "tdscf-coeff-cutoff"]], "TDSCF_GUESS": [[1217, "tdscf-guess"], [1618, "tdscf-guess"], [1810, "tdscf-guess"]], "TDSCF_MAXITER": [[1217, "tdscf-maxiter"], [1619, "tdscf-maxiter"], [1810, "tdscf-maxiter"]], "TDSCF_PRINT": [[1217, "tdscf-print"], [1620, "tdscf-print"], [1810, "tdscf-print"]], "TDSCF_R_CONVERGENCE": [[1217, "tdscf-r-convergence"], [1621, "tdscf-r-convergence"], [1810, "tdscf-r-convergence"]], "TDSCF_STATES": [[1217, "tdscf-states"], [1622, "tdscf-states"], [1810, "tdscf-states"]], "TDSCF_TDA": [[1217, "tdscf-tda"], [1623, "tdscf-tda"], [1810, "tdscf-tda"]], "TDSCF_TDM_PRINT": [[1217, "tdscf-tdm-print"], [1624, "tdscf-tdm-print"], [1810, "tdscf-tdm-print"]], "TDSCF_TRIPLETS": [[1217, "tdscf-triplets"], [1625, "tdscf-triplets"], [1810, "tdscf-triplets"]], "WCOMBINE": [[1217, "wcombine"], [1630, "wcombine"]], "Expert General Wavefunction Info": [[1217, "expert-general-wavefunction-info"]], "PK_ALL_NONSYM": [[1217, "pk-all-nonsym"], [1575, "pk-all-nonsym"]], "PK_MAX_BUCKETS": [[1217, "pk-max-buckets"], [1576, "pk-max-buckets"]], "SCF_SUBTYPE": [[1217, "scf-subtype"], [1604, "scf-subtype"]], "Expert Convergence Control/Stabilization": [[1217, "expert-convergence-control-stabilization"]], "FOLLOW_STEP_INCREMENT": [[1217, "follow-step-increment"], [1539, "follow-step-increment"]], "FOLLOW_STEP_SCALE": [[1217, "follow-step-scale"], [1540, "follow-step-scale"]], "MAX_ATTEMPTS": [[1217, "max-attempts"], [1559, "max-attempts"]], "Expert Parallel Runtime": [[1217, "expert-parallel-runtime"]], "DISTRIBUTED_MATRIX": [[1217, "distributed-matrix"], [1535, "distributed-matrix"]], "PARALLEL": [[1217, "parallel"], [1569, "parallel"]], "PROCESS_GRID": [[1217, "process-grid"], [1579, "process-grid"]], "TILE_SZ": [[1217, "tile-sz"], [1628, "tile-sz"]], "Expert Misc.": [[1217, "expert-misc"]], "Expert DFSCF Algorithm": [[1217, "expert-dfscf-algorithm"]], "DF_FITTING_CONDITION": [[1217, "df-fitting-condition"], [1490, "df-fitting-condition"]], "Expert COSX Algorithm": [[1217, "expert-cosx-algorithm"]], "COSX_BASIS_TOLERANCE": [[1217, "cosx-basis-tolerance"], [1471, "cosx-basis-tolerance"]], "COSX_DENSITY_TOLERANCE": [[1217, "cosx-density-tolerance"], [1472, "cosx-density-tolerance"]], "COSX_OVERLAP_FITTING": [[1217, "cosx-overlap-fitting"], [1475, "cosx-overlap-fitting"]], "COSX_PRUNING_SCHEME": [[1217, "cosx-pruning-scheme"], [1476, "cosx-pruning-scheme"]], "Expert SAD Guess Algorithm": [[1217, "expert-sad-guess-algorithm"]], "DF_BASIS_SAD": [[1217, "df-basis-sad"], [1485, "df-basis-sad"]], "SAD_CHOL_TOLERANCE": [[1217, "sad-chol-tolerance"], [1587, "sad-chol-tolerance"]], "SAD_FRAC_OCC": [[1217, "sad-frac-occ"], [1590, "sad-frac-occ"]], "SAD_MAXITER": [[1217, "sad-maxiter"], [1591, "sad-maxiter"]], "SAD_PRINT": [[1217, "sad-print"], [1592, "sad-print"]], "SAD_SCF_TYPE": [[1217, "sad-scf-type"], [1593, "sad-scf-type"]], "SAD_SPIN_AVERAGE": [[1217, "sad-spin-average"], [1594, "sad-spin-average"]], "Expert DFT": [[1217, "expert-dft"]], "DFT_BLOCK_MAX_POINTS": [[1217, "dft-block-max-points"], [1499, "dft-block-max-points"]], "DFT_BLOCK_MAX_RADIUS": [[1217, "dft-block-max-radius"], [1500, "dft-block-max-radius"]], "DFT_BLOCK_MIN_POINTS": [[1217, "dft-block-min-points"], [1501, "dft-block-min-points"]], "DFT_BLOCK_SCHEME": [[1217, "dft-block-scheme"], [1502, "dft-block-scheme"]], "DFT_DENSITY_TOLERANCE": [[1217, "dft-density-tolerance"], [1504, "dft-density-tolerance"]], "DFT_GRAC_C_FUNC": [[1217, "dft-grac-c-func"], [1508, "dft-grac-c-func"]], "DFT_GRAC_X_FUNC": [[1217, "dft-grac-x-func"], [1510, "dft-grac-x-func"]], "DFT_GRID_NAME": [[1217, "dft-grid-name"], [1511, "dft-grid-name"]], "DFT_PRUNING_ALPHA": [[1217, "dft-pruning-alpha"], [1515, "dft-pruning-alpha"]], "DFT_REMOVE_DISTANT_POINTS": [[1217, "dft-remove-distant-points"], [1519, "dft-remove-distant-points"]], "DFT_VV10_RHO_CUTOFF": [[1217, "dft-vv10-rho-cutoff"], [1527, "dft-vv10-rho-cutoff"]], "DFT_WEIGHTS_TOLERANCE": [[1217, "dft-weights-tolerance"], [1529, "dft-weights-tolerance"]], "THERMO": [[1218, "thermo"], [1658, "thermo"]], "P": [[1218, "p"], [1632, "p"], [1812, "p"]], "ROTATIONAL_SYMMETRY_NUMBER": [[1218, "rotational-symmetry-number"], [1633, "rotational-symmetry-number"], [1812, "rotational-symmetry-number"]], "T": [[1218, "t"], [1634, "t"], [1812, "t"]], "NCB31": [[1659, "ncb31"], [1720, "ncb31"]], "O24by5": [[1659, "o24by5"], [1720, "o24by5"]], "NBC10": [[1659, "nbc10"], [1720, "nbc10"]], "NHTBH": [[1659, "nhtbh"], [1720, "nhtbh"]], "ACENES": [[1659, "acenes"], [1720, "acenes"]], "S66by8": [[1659, "s66by8"], [1720, "s66by8"]], "BENCH12": [[1659, "bench12"], [1720, "bench12"]], "S22by5": [[1659, "s22by5"], [1720, "s22by5"]], "A24alt": [[1659, "a24alt"], [1720, "a24alt"]], "A24": [[1659, "a24"], [1720, "a24"]], "HTBH": [[1659, "htbh"], [1720, "htbh"]], "BASIC": [[1659, "basic"], [1720, "basic"]], "RGC10": [[1659, "rgc10"], [1720, "rgc10"]], "JSCH": [[1659, "jsch"], [1720, "jsch"]], "RSE42": [[1659, "rse42"], [1720, "rse42"]], "BAKERJCC96": [[1659, "bakerjcc96"], [1720, "bakerjcc96"]], "HSG": [[1659, "hsg"], [1720, "hsg"]], "O24by5mb": [[1659, "o24by5mb"], [1720, "o24by5mb"]], "HTR40": [[1659, "htr40"], [1720, "htr40"]], "BBI": [[1659, "bbi"], [1720, "bbi"]], "BAKERJCC93": [[1659, "bakerjcc93"], [1720, "bakerjcc93"]], "S66": [[1659, "s66"], [1720, "s66"]], "HBC6": [[1659, "hbc6"], [1720, "hbc6"]], "SSI": [[1659, "ssi"], [1720, "ssi"]], "S22": [[1659, "s22"], [1720, "s22"]], "CORE": [[1659, "core"], [1720, "core"]], "Auxiliary basis set defaults in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1661, "id1"], [1700, "id1"]], "DFT functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1662, "id1"], [1726, "id1"]], "Double-Hybrid functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1663, "id1"], [1726, "id6"]], "Dispersion-Corrected functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1664, "id1"], [1726, "id7"]], "GGA functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1666, "id1"], [1726, "id2"]], "Hybrid functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1667, "id1"], [1726, "id5"]], "Long-Range-Corrected functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1668, "id1"], [1726, "id4"]], "Meta functionals available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1669, "id1"], [1726, "id3"]], "Keywords by Alpha": [[1671, "keywords-by-alpha"]], "Keywords by Module": [[1672, "keywords-by-module"]], "Physical Constants": [[1673, "physical-constants"], [1801, "physical-constants"]], "Physical constants in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1673, "id1"]], "Basis set availability by element in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1674, "id1"], [1699, "id1"]], "PSIOH Intermediate Files": [[1675, "psioh-intermediate-files"]], "Auxiliary files in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1675, "id1"]], "PSI Variables by Module": [[1676, "psi-variables-by-module"]], "BRIANQC": [[1677, "brianqc"]], "CHEMPS2": [[1679, "chemps2"]], "COOKBOOK": [[1680, "cookbook"]], "DFTD3": [[1682, "dftd3"]], "DFTD4": [[1683, "dftd4"]], "DKH": [[1684, "dkh"]], "ERD": [[1685, "erd"]], "GCP": [[1686, "gcp"]], "GPU_DFCC": [[1688, "gpu-dfcc"]], "JSON": [[1689, "json"]], "LIBEFP": [[1690, "libefp"]], "PCMSOLVER": [[1692, "pcmsolver"]], "PSI4NUMPY": [[1693, "psi4numpy"]], "PYTHON": [[1694, "python"]], "SIMINT": [[1695, "simint"]], "SNSMP2": [[1696, "snsmp2"]], "V2RDM_CASSCF": [[1697, "v2rdm-casscf"]], "Built-In Basis Sets": [[1698, "built-in-basis-sets"]], "Mixing Basis Sets": [[1698, "mixing-basis-sets"]], "Decontracted Basis Sets": [[1698, "decontracted-basis-sets"]], "User-Defined Basis Sets": [[1698, "user-defined-basis-sets"]], "Inputting effective core potentials (ECPs)": [[1698, "inputting-effective-core-potentials-ecps"]], "Basis Sets by Element": [[1699, "basis-sets-by-element"]], "Auxiliary Basis Sets": [[1700, "auxiliary-basis-sets"]], "Basis Sets by Family": [[1701, "basis-sets-by-family"]], "Summary of Pople-style orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> 1": [[1701, "id15"]], "Levels of truncation for diffuse functions in standard basis sets": [[1701, "id16"]], "Summary of Dunning orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id17"]], "Summary of Dunning Douglas-Kroll orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id18"]], "Summary of Dunning F12 orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id19"]], "Summary of Dunning JK-fitting basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id20"]], "Summary of Dunning MP2-fitting basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id21"]], "Summary of Dunning dual-basis helper basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id22"]], "Summary of Karlsruhe orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id23"]], "Summary of Jensen orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id24"]], "Summary of Petersson orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id25"]], "Summary of other orbital basis sets available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1701, "id26"]], "Bibliography": [[1702, "bibliography"]], "Interface to the BrianQC GPU module by the BrianQC team": [[1703, "interface-to-the-brianqc-gpu-module-by-the-brianqc-team"]], "Installing BrianQC": [[1703, "installing-brianqc"]], "Building BrianQC\u2019s user-built components": [[1703, "building-brianqc-s-user-built-components"]], "Building <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> with BrianQC": [[1703, "building-psifour-with-brianqc"]], "Using BrianQC from <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1703, "using-brianqc-from-psifour"]], "When to enable BrianQC": [[1703, "when-to-enable-brianqc"]], "Necessary and recommended option values": [[1703, "necessary-and-recommended-option-values"]], "Environment Variables": [[1703, "environment-variables"], [1736, "environment-variables"]], "Build & Run FAQ": [[1704, "build-run-faq"]], "Obtaining and Updating <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1704, "obtaining-and-updating-psifour"]], "Configuring and Installing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> via Binary": [[1704, "configuring-and-installing-psifour-via-binary"]], "Configuring, Building, and Installing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> via Source": [[1704, "configuring-building-and-installing-psifour-via-source"]], "Non-QC Dependencies": [[1704, "non-qc-dependencies"]], "QC Dependencies and Extensions": [[1704, "qc-dependencies-and-extensions"]], "Testing": [[1704, "testing"]], "Runtime Setup": [[1704, "runtime-setup"]], "Running <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1704, "running-psifour"]], "Runtime Errors and Debugging": [[1704, "runtime-errors-and-debugging"]], "Managing Code": [[1704, "managing-code"]], "Obtaining <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1705, "obtaining-psifour"]], "How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}": [[1705, "how-to-obtain-psi4-start-with-find-the-code-quiz-end-in-top-level-psi4-dir"]], "Find-the-code Quiz": [[1705, "find-the-code-quiz"]], "Binary Installer": [[1705, "binary-installer"]], "Conda Binary Package": [[1705, "conda-binary-package"]], "Clone from GitHub Repository": [[1705, "clone-from-github-repository"]], "Fork from GitHub Repository": [[1705, "fork-from-github-repository"]], "Tarball from GitHub Repository": [[1705, "tarball-from-github-repository"]], "What is the suggested GitHub workflow": [[1705, "what-is-the-suggested-github-workflow"]], "Compiling and Installing from Source": [[1706, "compiling-and-installing-from-source"]], "Planning: how to configure Psi4 and invoke CMake": [[1706, "planning-how-to-configure-psi4-and-invoke-cmake"]], "How to build and install Psi4, the compact version": [[1706, "how-to-build-and-install-psi4-the-compact-version"]], "How to build, test, and install Psi4, in detail": [[1706, "how-to-build-test-and-install-psi4-in-detail"]], "What are the tools and dependencies strictly required for building Psi4": [[1706, "what-are-the-tools-and-dependencies-strictly-required-for-building-psi4"]], "What are the add-on capabilities for Psi4 and what are their dependencies": [[1706, "what-are-the-add-on-capabilities-for-psi4-and-what-are-their-dependencies"]], "How to use conda to get a Psi4 development environment": [[1706, "how-to-use-conda-to-get-a-psi4-development-environment"]], "How to configure code to use high angular momentum basis sets": [[1706, "how-to-configure-code-to-use-high-angular-momentum-basis-sets"]], "How to get high angular momentum integrals from conda": [[1706, "how-to-get-high-angular-momentum-integrals-from-conda"]], "How to see what build configuration options are available": [[1706, "how-to-see-what-build-configuration-options-are-available"]], "How to install elsewhere than /usr/local/psi4": [[1706, "how-to-install-elsewhere-than-usr-local-psi4"]], "How to compile for debugging": [[1706, "how-to-compile-for-debugging"]], "How to choose the compilation directory, {objdir}": [[1706, "how-to-choose-the-compilation-directory-objdir"]], "How to save configuration settings for a future compilation": [[1706, "how-to-save-configuration-settings-for-a-future-compilation"]], "What is the directory layout of the installed or staged Psi4": [[1706, "what-is-the-directory-layout-of-the-installed-or-staged-psi4"]], "How to run Psi4 as executable after compilation": [[1706, "how-to-run-psi4-as-executable-after-compilation"]], "How to solve ModuleNotFoundError: No module named 'psi4'": [[1706, "how-to-solve-modulenotfounderror-no-module-named-psi4"]], "How to configure paths for PsiAPI": [[1706, "how-to-configure-paths-for-psiapi"]], "How to run Psi4 as Python module after compilation": [[1706, "how-to-run-psi4-as-python-module-after-compilation"]], "How to run Psi4 as executable or Python module from conda installation": [[1706, "how-to-run-psi4-as-executable-or-python-module-from-conda-installation"]], "How to run Psi4 as executable after compilation using driver from source": [[1706, "how-to-run-psi4-as-executable-after-compilation-using-driver-from-source"]], "Why not to set PSIDATADIR": [[1706, "why-not-to-set-psidatadir"]], "How to configure C++ and C compilers for building Psi4": [[1706, "how-to-configure-c-and-c-compilers-for-building-psi4"]], "What C and C++ compilers and versions are approved": [[1706, "what-c-and-c-compilers-and-versions-are-approved"]], "How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew": [[1706, "how-to-obtain-c-and-c-compilers-for-mac-without-fink-macports-or-homebrew"]], "How to satisfy the GCC >= 4.9 requirement on Linux without updating the OS": [[1706, "how-to-satisfy-the-gcc-4-9-requirement-on-linux-without-updating-the-os"]], "How to configure a Psi4 build on Cray": [[1706, "how-to-configure-a-psi4-build-on-cray"]], "How to configure Fortran compilers for building Psi4": [[1706, "how-to-configure-fortran-compilers-for-building-psi4"]], "What Fortran compilers are approved": [[1706, "what-fortran-compilers-are-approved"]], "How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew": [[1706, "how-to-obtain-a-fortran-compiler-for-mac-without-fink-macports-or-homebrew"]], "How to configure BLAS/LAPACK for building Psi4": [[1706, "how-to-configure-blas-lapack-for-building-psi4"]], "How to configure Python for building Psi4": [[1706, "how-to-configure-python-for-building-psi4"]], "What Python is Psi4 running": [[1706, "what-python-is-psi4-running"]], "How to fix \u201cundefined symbol: _Py_FalseStruct\u201d": [[1706, "how-to-fix-undefined-symbol-py-falsestruct"]], "How to use gdb and lldb with Psi4": [[1706, "how-to-use-gdb-and-lldb-with-psi4"]], "How to see the actual compiling commands (or errors) with cmake": [[1706, "how-to-see-the-actual-compiling-commands-or-errors-with-cmake"]], "How to highlight git merge conflicts in vi": [[1706, "how-to-highlight-git-merge-conflicts-in-vi"]], "How to handle \u201cruntime library may be hidden\u201d when building with Anaconda Python": [[1706, "how-to-handle-runtime-library-may-be-hidden-when-building-with-anaconda-python"]], "How to set up the scratch directory": [[1706, "how-to-set-up-the-scratch-directory"]], "How do I retain specific Psi4 scratch files": [[1706, "how-do-i-retain-specific-psi4-scratch-files"]], "How to use Psi4 within a PBS queue": [[1706, "how-to-use-psi4-within-a-pbs-queue"]], "How to update and rebuild Psi4": [[1706, "how-to-update-and-rebuild-psi4"]], "How to run a minute\u2019s worth of tests": [[1706, "how-to-run-a-minute-s-worth-of-tests"]], "How to run a subset of tests": [[1706, "how-to-run-a-subset-of-tests"]], "How to see CTest testing errors": [[1706, "how-to-see-ctest-testing-errors"]], "How to test a Psi4 installation": [[1706, "how-to-test-a-psi4-installation"]], "How to refer to Psi4": [[1706, "how-to-refer-to-psi4"]], "How to get a Psi4 logo file": [[1706, "how-to-get-a-psi4-logo-file"]], "How to use a local Add-On repository in the Psi4 build": [[1706, "how-to-use-a-local-add-on-repository-in-the-psi4-build"]], "How to use logging in Psi4": [[1706, "how-to-use-logging-in-psi4"]], "How to find the Psi4 module from the executable and vice versa": [[1706, "how-to-find-the-psi4-module-from-the-executable-and-vice-versa"]], "Capabilities and Alternate Implementations": [[1707, "capabilities-and-alternate-implementations"]], "Capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>, including details of overlapping modules. \u201c\u2713\u201d runs analytically. \u201c\u2237\u201d runs derivative with internal finite difference. Single underline \u201c\u2713\u0332\u201d or \u201c\u2237\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d or \u201c\u2237\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1707, "id18"]], "Complete Basis Set": [[1708, "complete-basis-set"]], "Output": [[1708, "output"], [1711, "output"], [1720, "output"], [1771, "output"], [1812, "output"]], "Extrapolation Schemes": [[1708, "extrapolation-schemes"]], "Aliases": [[1708, "aliases"]], "API": [[1708, "api"], [1741, "api"], [1763, "api"]], "CC: Coupled Cluster Theory": [[1710, "cc-coupled-cluster-theory"]], "Current coupled cluster capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1710, "id14"]], "Detailed capabilities of CCENERGY and related modules. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1710, "id15"]], "Basic Keywords": [[1710, "basic-keywords"], [1768, "basic-keywords"], [1771, "basic-keywords"]], "Larger Calculations": [[1710, "larger-calculations"]], "Excited State Coupled Cluster Calculations": [[1710, "excited-state-coupled-cluster-calculations"]], "Linear Response (CCLR) Calculations": [[1710, "linear-response-cclr-calculations"]], "Interface to CFOUR by J. Stanton & J. Gauss": [[1711, "interface-to-cfour-by-j-stanton-j-gauss"]], "Cfour for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users": [[1711, "cfour-for-psifour-users"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> for Cfour Users": [[1711, "psifour-for-cfour-users"]], "Functionality": [[1711, "functionality"]], "Specification Details": [[1711, "specification-details"]], "Misc. Running": [[1711, "misc-running"]], "Interface to CheMPS2 by S. Wouters": [[1714, "interface-to-chemps2-by-s-wouters"]], "Methods": [[1714, "methods"], [1721, "methods"], [1767, "methods"]], "Density matrix renormalization group capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> through CheMPS2": [[1714, "id1"]], "DMRG Keywords": [[1714, "dmrg-keywords"]], "How to configure CheMPS2 for building Psi4": [[1714, "how-to-configure-chemps2-for-building-psi4"]], "How to fix \u201cplugin needed to handle lto object\u201d when building CheMPS2": [[1714, "how-to-fix-plugin-needed-to-handle-lto-object-when-building-chemps2"]], "Code style conventions": [[1715, "code-style-conventions"]], "How to impose code style through your editor": [[1715, "how-to-impose-code-style-through-your-editor"]], "How to impose code style through Git hooks": [[1715, "how-to-impose-code-style-through-git-hooks"]], "How to run code-style tools clang-format and yapf manually": [[1715, "how-to-run-code-style-tools-clang-format-and-yapf-manually"]], "How and when to not apply code styling to your contributions": [[1715, "how-and-when-to-not-apply-code-styling-to-your-contributions"]], "Conda Binary Distribution": [[1716, "conda-binary-distribution"]], "How to install a Psi4 binary with the Psi4conda installer, download site": [[1716, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site"]], "How to install a Psi4 binary with the Psi4conda installer, command-line": [[1716, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-command-line"]], "How to install a Psi4 binary into an Ana/Miniconda distribution": [[1716, "how-to-install-a-psi4-binary-into-an-ana-miniconda-distribution"]], "How to update a Psi4 binary": [[1716, "how-to-update-a-psi4-binary"]], "How to use conda to compile Psi4 faster and easier": [[1716, "how-to-use-conda-to-compile-psi4-faster-and-easier"]], "What do the conda packages psi4 & psi4-dev and the installer psi4conda contain": [[1716, "what-do-the-conda-packages-psi4-psi4-dev-and-the-installer-psi4conda-contain"]], "Quick Installation": [[1716, "quick-installation"]], "Detailed Installation of Miniconda": [[1716, "detailed-installation-of-miniconda"]], "Detailed Installation of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1716, "detailed-installation-of-psifour"]], "Useful Commands": [[1716, "useful-commands"]], "Interface to CPPE by M. Scheurer": [[1717, "interface-to-cppe-by-m-scheurer"]], "Using the polarizable embedding model": [[1717, "using-the-polarizable-embedding-model"]], "Keywords for CPPE": [[1717, "keywords-for-cppe"]], "How to configure CPPE for building Psi4": [[1717, "how-to-configure-cppe-for-building-psi4"]], "Generation of Cube Files \u2014 cubeprop()": [[1718, "generation-of-cube-files-w-w-cubeprop"]], "Introduction": [[1718, "introduction"], [1724, "introduction"], [1731, "introduction"], [1750, "introduction"], [1767, "introduction"], [1786, "introduction"], [1807, "introduction"], [1810, "introduction"]], "Cubeprop Tasks": [[1718, "cubeprop-tasks"]], "Orbital Visualization with VMD": [[1718, "orbital-visualization-with-vmd"]], "Script Prerequisites": [[1718, "script-prerequisites"]], "Running the Script": [[1718, "running-the-script"]], "Script Options": [[1718, "script-options"]], "Customization: Adding Simple Extensions": [[1719, "customization-adding-simple-extensions"]], "Database \u2014 database()": [[1720, "database-w-w-database"]], "Available Databases": [[1720, "available-databases"]], "DCT: Density Cumulant Theory": [[1721, "dct-density-cumulant-theory"]], "Theory": [[1721, "theory"], [1724, "theory"], [1725, "theory"], [1727, "theory"], [1731, "theory"], [1767, "theory"], [1805, "theory"], [1807, "theory"], [1810, "theory"]], "Iterative Algorithms": [[1721, "iterative-algorithms"]], "Analytic Gradients": [[1721, "analytic-gradients"]], "Methods Summary": [[1721, "methods-summary"]], "Minimal Input": [[1721, "minimal-input"], [1725, "minimal-input"], [1807, "minimal-input"]], "Recommendations": [[1721, "recommendations"], [1724, "recommendations"], [1725, "recommendations"], [1731, "recommendations"], [1807, "recommendations"]], "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst": [[1722, "interface-to-ddx-by-a-mikhalev-a-jha-m-nottoli-and-m-f-herbst"]], "Using dd-based continum solvation models": [[1722, "using-dd-based-continum-solvation-models"]], "Solvent model and solvent cavity definition": [[1722, "solvent-model-and-solvent-cavity-definition"]], "Numerical integration and discretisation parameters": [[1722, "numerical-integration-and-discretisation-parameters"]], "Iterative solver parameters": [[1722, "iterative-solver-parameters"]], "Further keywords for ddx": [[1722, "further-keywords-for-ddx"]], "How to configure ddx for building Psi4": [[1722, "how-to-configure-ddx-for-building-psi4"]], "CI: Configuration Interaction": [[1723, "ci-configuration-interaction"]], "Orbital spaces for CI computations": [[1723, "id8"]], "Basic DETCI Keywords": [[1723, "basic-detci-keywords"]], "Spin Multiplicities of Higher Roots": [[1723, "spin-multiplicities-of-higher-roots"]], "Arbitrary Order Perturbation Theory": [[1723, "arbitrary-order-perturbation-theory"]], "Arbitrary Order Coupled-Cluster Theory": [[1723, "arbitrary-order-coupled-cluster-theory"]], "DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory": [[1724, "df-mp2-density-fitted-2nd-order-mollerplesset-perturbation-theory"]], "Detailed capabilities of the DFMP2 module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1724, "id7"]], "DFT: Density Functional Theory": [[1725, "dft-density-functional-theory"]], "Spin/Symmetry Treatment": [[1725, "spin-symmetry-treatment"], [1807, "spin-symmetry-treatment"]], "Functional Selection": [[1725, "functional-selection"]], "Grid Selection": [[1725, "grid-selection"]], "ERI Algorithms": [[1725, "eri-algorithms"], [1807, "eri-algorithms"]], "Detailed capabilities of the SCF module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1725, "id15"]], "IP Fitting": [[1725, "ip-fitting"]], "Fractional Particle Curves": [[1725, "fractional-particle-curves"]], "Dispersion Corrections": [[1725, "dispersion-corrections"]], "Advanced Functional Use and Manipulation": [[1725, "advanced-functional-use-and-manipulation"]], "DFT Functionals": [[1726, "dft-functionals"]], "All Available": [[1726, "all-available"]], "GGA": [[1726, "gga"]], "Meta": [[1726, "meta"]], "Long-Range Corrected": [[1726, "long-range-corrected"]], "Hybrid": [[1726, "hybrid"]], "Double-Hybrid": [[1726, "double-hybrid"]], "SCS Double-Hybrid": [[1726, "scs-double-hybrid"]], "Dispersion-Corrected": [[1726, "dispersion-corrected"]], "Interface to DFTD3 by S. Grimme": [[1727, "interface-to-dftd3-by-s-grimme"]], "Empirical Dispersion Implementations": [[1727, "empirical-dispersion-implementations"]], "Empirical dispersion correction packages": [[1727, "id35"]], "Running DFTD3 or DFTD4": [[1727, "running-dftd3-or-dftd4"]], "Variants of dispersion corrections": [[1727, "id36"]], "Three-Body Dispersion Corrections": [[1727, "three-body-dispersion-corrections"]], "DFT-NL": [[1728, "dft-nl"]], "post-SCF time savings": [[1728, "post-scf-time-savings"]], "Spectroscopic Constants for Diatomics": [[1729, "spectroscopic-constants-for-diatomics"]], "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess": [[1730, "interface-to-dkh-by-a-wolf-m-reiher-and-b-a-hess"]], "Input": [[1730, "input"], [1744, "input"]], "Reference": [[1730, "reference"]], "How to configure dkh for building Psi4": [[1730, "how-to-configure-dkh-for-building-psi4"]], "DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2": [[1731, "dlpno-mp2-domain-based-local-pair-natural-orbital-mp2"]], "Updating the <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Users\u2019 and Programmers\u2019 Manual": [[1732, "updating-the-psifour-users-and-programmers-manual"]], "Installing Sphinx": [[1732, "installing-sphinx"]], "Documentation Structure": [[1732, "documentation-structure"]], "reStructuredText": [[1732, "restructuredtext"]], "Math in the Codebase": [[1732, "math-in-the-codebase"]], "The Map of the Sphinx": [[1732, "the-map-of-the-sphinx"]], "Interface to LibECPInt by R. Shaw": [[1733, "interface-to-libecpint-by-r-shaw"]], "How to configure LibECPInt for building Psi4": [[1733, "how-to-configure-libecpint-for-building-psi4"]], "Single-Point Energy \u2014 energy()": [[1734, "single-point-energy-w-w-energy"]], "Interface to ERD by N. Flocke and V. Lotrich": [[1735, "interface-to-erd-by-n-flocke-and-v-lotrich"]], "How to configure erd for building Psi4": [[1735, "how-to-configure-erd-for-building-psi4"]], "Installation and Runtime Configuration": [[1736, "installation-and-runtime-configuration"]], "Scratch Files": [[1736, "scratch-files"]], "Elementary Restart": [[1736, "elementary-restart"]], "Saving the Wavefunction": [[1736, "saving-the-wavefunction"]], "~/.psi4rc File": [[1736, "psirc-file"]], "Threading": [[1736, "threading"]], "PBS job file": [[1736, "pbs-job-file"]], "Command Line Options": [[1736, "command-line-options"]], "External API Objects": [[1737, "external-api-objects"]], "Interface to programs through FCHK files \u2014 fchk()": [[1738, "interface-to-programs-through-fchk-files-w-w-fchk"]], "F/I-SAPT: Functional Group and/or Intramolecular SAPT": [[1739, "f-i-sapt-functional-group-and-or-intramolecular-sapt"]], "F-SAPT: A Representative Example": [[1739, "f-sapt-a-representative-example"]], "Order-1 Visualization with PyMol": [[1739, "order-1-visualization-with-pymol"]], "Difference F-SAPT Analysis": [[1739, "difference-f-sapt-analysis"]], "I-SAPT: A Representative Example": [[1739, "i-sapt-a-representative-example"]], "Cube File Visualization with PyMol": [[1739, "cube-file-visualization-with-pymol"]], "Adding Point Charges to F/I-SAPT Computations": [[1739, "adding-point-charges-to-f-i-sapt-computations"]], "Link Orbital Partitioning in I-SAPT": [[1739, "link-orbital-partitioning-in-i-sapt"]], "Advanced I-SAPT Keywords for SAOn/SIAOn Partitionings": [[1739, "advanced-i-sapt-keywords-for-saon-siaon-partitionings"]], "Other F/I-SAPT Keywords": [[1739, "other-f-i-sapt-keywords"]], "Additional Notes": [[1739, "additional-notes"]], "FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4": [[1740, "fnocc-frozen-natural-orbitals-for-ccsd-t-qcisd-t-cepa-and-mp4"]], "Frozen natural orbitals (FNO)": [[1740, "frozen-natural-orbitals-fno"]], "QCISD(T), CCSD(T), MP4, and CEPA": [[1740, "qcisd-t-ccsd-t-mp4-and-cepa"]], "Quadratic configuration interaction and coupled cluster": [[1740, "quadratic-configuration-interaction-and-coupled-cluster"]], "Many-body perturbation theory": [[1740, "many-body-perturbation-theory"]], "Coupled electron pair approximation": [[1740, "coupled-electron-pair-approximation"]], "Density-fitted coupled cluster": [[1740, "density-fitted-coupled-cluster"]], "Gn theory": [[1740, "gn-theory"]], "Supported methods": [[1740, "supported-methods"]], "Theoretical methods accessible through FNOCC": [[1740, "id12"]], "Detailed capabilities of the FNOCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1740, "id13"]], "Basic FNOCC Keywords": [[1740, "basic-fnocc-keywords"]], "Advanced FNOCC Keywords": [[1740, "advanced-fnocc-keywords"]], "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()": [[1741, "harmonic-vibrational-analysis-and-visualization-of-normal-modes-w-w-frequency-and-hessian"]], "Results accessible through psi4.core.Wavefunction.frequency_analysis": [[1741, "id1"]], "Visualization of Normal Modes": [[1741, "visualization-of-normal-modes"]], "Molden Interface Keywords": [[1741, "molden-interface-keywords"]], "psi4.driver.qcdb.vib Module": [[1741, "module-psi4.driver.qcdb.vib"]], "Functions": [[1741, "functions"], [1796, "functions"], [1796, "id1"], [1796, "id4"]], "Interface to gau2grid by D. G. A. Smith": [[1742, "interface-to-gau2grid-by-d-g-a-smith"]], "How to configure gau2gridfor building Psi4": [[1742, "how-to-configure-gau2gridfor-building-psi4"]], "Interface to gCP by S. Grimme": [[1743, "interface-to-gcp-by-s-grimme"]], "Running gCP": [[1743, "running-gcp"]], "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()": [[1744, "interface-to-gdma-distributed-multipole-analysis-by-a-j-stone-w-w-gdma"]], "How to configure gdma for building Psi4": [[1744, "how-to-configure-gdma-for-building-psi4"]], "PSI Variables by Alpha": [[1745, "psi-variables-by-alpha"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>: Open-Source Quantum Chemistry": [[1746, "psifour-open-source-quantum-chemistry"]], "Contents:": [[1746, null]], "Programmers\u2019 Manual": [[1746, "programmers-manual"]], "A <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Tutorial": [[1747, "a-psifour-tutorial"]], "Function Intercalls": [[1748, "function-intercalls"]], "Permitted nesting of Psithon functions": [[1748, "id1"]], "Interfaces: Enhancing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Capabilities": [[1749, "interfaces-enhancing-psifour-capabilities"]], "Overview": [[1750, "overview"]], "Citing <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1750, "citing-psifour"]], "Overall <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Package": [[1750, "overall-psifour-package"]], "Density Cumulant Theory (DCT)": [[1750, "density-cumulant-theory-dct"]], "Configuration Interaction (CI)": [[1750, "configuration-interaction-ci"]], "Coupled Cluster (CC)": [[1750, "coupled-cluster-cc"]], "Mukherjee State-Specific Multi-Reference Coupled Cluster (Mk-MRCC)": [[1750, "mukherjee-state-specific-multi-reference-coupled-cluster-mk-mrcc"]], "Symmetry-Adapted Perturbation Theory (SAPT)": [[1750, "symmetry-adapted-perturbation-theory-sapt"]], "Orbital-Optimized Post-Hartree\u2013Fock Methods": [[1750, "orbital-optimized-post-hartree-fock-methods"]], "Algebraic-Diagrammatic Construction methods (ADC)": [[1750, "algebraic-diagrammatic-construction-methods-adc"]], "Density Matrix Renormalization Group (DMRG)": [[1750, "density-matrix-renormalization-group-dmrg"]], "Scalar Relativistic Corrections": [[1750, "scalar-relativistic-corrections"]], "Supported Systems": [[1750, "supported-systems"]], "License": [[1750, "license"]], "Capabilities": [[1750, "capabilities"]], "Summary of theoretical methods available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1750, "id58"]], "Summary capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>. \u201c\u2713\u201d runs analytically. \u201c\u2237\u201d runs derivative with internal finite difference. Double underline \u201c\u2713\u0333\u201d or \u201c\u2237\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1750, "id59"]], "Technical Support": [[1750, "technical-support"]], "Interface to LIBEFP by I. Kaliman": [[1751, "interface-to-libefp-by-i-kaliman"]], "EFP Fragments": [[1751, "efp-fragments"]], "Molecule Specification": [[1751, "molecule-specification"]], "Running EFP": [[1751, "running-efp"]], "Fragment Library": [[1751, "fragment-library"]], "How to configure libefp for building Psi4": [[1751, "how-to-configure-libefp-for-building-psi4"]], "Interface to Libint by E. Valeev": [[1752, "interface-to-libint-by-e-valeev"]], "How to configure Libint for building Psi4": [[1752, "how-to-configure-libint-for-building-psi4"]], "Interface to Libxc by M. A. L. Marques": [[1753, "interface-to-libxc-by-m-a-l-marques"]], "How to configure Libxc for building Psi4": [[1753, "how-to-configure-libxc-for-building-psi4"]], "Adding Add-Ons": [[1754, "adding-add-ons"]], "How to use an Add-On\u2019s name in directory structure, build, and distribution": [[1754, "how-to-use-an-add-on-s-name-in-directory-structure-build-and-distribution"]], "How to integrate an Add-On into build, testing, and docs": [[1754, "how-to-integrate-an-add-on-into-build-testing-and-docs"]], "else": [[1754, "else"]], "How to name keywords in psi4/src/read_options.cc": [[1754, "how-to-name-keywords-in-psi4-src-read-options-cc"]], "Git, Versioning": [[1755, "git-versioning"]], "How to bump a version": [[1755, "how-to-bump-a-version"]], "How to create and remove an annotated Git tag on a remote": [[1755, "how-to-create-and-remove-an-annotated-git-tag-on-a-remote"]], "What Psi4 version is running": [[1755, "what-psi4-version-is-running"]], "How to locate non-ascii characters in the codebase": [[1755, "how-to-locate-non-ascii-characters-in-the-codebase"]], "How to fix \u201cPsi4 undefined\u201d version": [[1755, "how-to-fix-psi4-undefined-version"]], "How to fix \u201ccannot import name \u2018core\u2019 from {top-level-psi4-dir}": [[1755, "how-to-fix-cannot-import-name-core-from-top-level-psi4-dir"]], "How to find tests without output.ref": [[1755, "how-to-find-tests-without-output-ref"]], "How to do GitHub issue management and code review": [[1755, "how-to-do-github-issue-management-and-code-review"]], "Managing: Git, Conda, CMake and all that": [[1756, "managing-git-conda-cmake-and-all-that"]], "Release Procedures": [[1757, "release-procedures"]], "Annual": [[1757, "annual"]], "Pre-Release (e.g., v1.3rc1)": [[1757, "pre-release-e-g-v1-3rc1"]], "Release (e.g., v1.3)": [[1757, "release-e-g-v1-3"]], "Post-Release (e.g., v1.3.1)": [[1757, "post-release-e-g-v1-3-1"]], "Update copyright year": [[1757, "update-copyright-year"]], "Update samples": [[1757, "update-samples"]], "Collect new authors": [[1757, "collect-new-authors"]], "Anticipate next release": [[1757, "anticipate-next-release"]], "Build Conda ecosystem stack": [[1757, "build-conda-ecosystem-stack"]], "Assemble postrelease changes": [[1757, "assemble-postrelease-changes"]], "Tweak Conda for postrelease": [[1757, "tweak-conda-for-postrelease"]], "Do final pass before release tag": [[1757, "do-final-pass-before-release-tag"]], "Tag (pre)release": [[1757, "tag-pre-release"]], "Tag postrelease": [[1757, "tag-postrelease"]], "Initialize release branch": [[1757, "initialize-release-branch"]], "Build Conda Psi4 stack at specific commit": [[1757, "build-conda-psi4-stack-at-specific-commit"]], "Publish to main conda label": [[1757, "publish-to-main-conda-label"]], "Build Psi4conda set (pre-Spring 2021)": [[1757, "build-psi4conda-set-pre-spring-2021"]], "Build Psi4conda set": [[1757, "build-psi4conda-set"]], "Generate download page for psicode.org": [[1757, "generate-download-page-for-psicode-org"]], "Collect documentation snapshot": [[1757, "collect-documentation-snapshot"]], "Publish GitHub release": [[1757, "publish-github-release"]], "Publish GitHub postrelease": [[1757, "publish-github-postrelease"]], "Publish psicode release": [[1757, "publish-psicode-release"]], "Finalize release": [[1757, "finalize-release"]], "Reset psi4meta for nightly operation": [[1757, "reset-psi4meta-for-nightly-operation"]], "MCSCF: Multi-Configurational Self-Consistent-Field": [[1758, "mcscf-multi-configurational-self-consistent-field"]], "Orbital spaces for MCSCF computations": [[1758, "id5"]], "Basic MCSCF Keywords": [[1758, "basic-mcscf-keywords"]], "Theoretical Methods: SCF to FCI": [[1759, "theoretical-methods-scf-to-fci"]], "Interface to Molden \u2014 molden()": [[1760, "interface-to-molden-w-w-molden"]], "Interface to MRCC by M. K\u00e1llay": [[1761, "interface-to-mrcc-by-m-ka-acutellay"]], "Running MRCC": [[1761, "running-mrcc"]], "Interface Details": [[1761, "interface-details"]], "MRCC methods": [[1761, "id3"]], "Basis Set Superposition Corrections": [[1763, "basis-set-superposition-corrections"]], "Notes on Options": [[1764, "notes-on-options"], [1765, "notes-on-options"]], "Notes on PSI Variables": [[1764, "notes-on-psi-variables"]], "Interface to NumPy": [[1766, "interface-to-numpy"]], "Basics": [[1766, "basics"]], "NumPy Views": [[1766, "numpy-views"]], "<span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span> Data Objects with Irreps": [[1766, "psifour-data-objects-with-irreps"]], "Array to Matrix": [[1766, "array-to-matrix"]], "Matrix to Array": [[1766, "matrix-to-array"]], "OCC: Orbital-Optimized Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1767, "occ-orbital-optimized-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Convergence Problems": [[1767, "convergence-problems"]], "Orbital-optimized theoretical methods accessible through OCC/DFOCC": [[1767, "id69"]], "Detailed orbital-optimized capabilities of the OCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1767, "id70"]], "Spin-Component-Scaled Orbital-Optimized MP capabilities of OCC/DFOCC modules": [[1767, "id71"]], "Basic OCC Keywords": [[1767, "basic-occ-keywords"]], "Advanced OCC Keywords": [[1767, "advanced-occ-keywords"]], "Basic DFOCC Keywords": [[1767, "basic-dfocc-keywords"]], "Advanced DFOCC Keywords": [[1767, "advanced-dfocc-keywords"]], "Conventional (Non-OO) Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1767, "conventional-non-oo-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Non-OO theoretical methods accessible through OCC/DFOCC": [[1767, "id72"]], "Detailed non-orbital-optimized capabilities of the OCC module. \u201c\u2713\u201d runs analytically. Single underline \u201c\u2713\u0332\u201d is default module when QC_MODULE unspecified. Double underline \u201c\u2713\u0333\u201d is default algorithm type when type selector (e.g., CC_TYPE) unspecified.": [[1767, "id73"]], "Evaluation of One-Electron Properties \u2014 oeprop()": [[1768, "evaluation-of-one-electron-properties-w-w-oeprop"]], "Current one-electron property capabilities of <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1768, "id2"]], "Allowed origin specifications": [[1768, "id3"]], "Properties evaluated on a grid": [[1768, "properties-evaluated-on-a-grid"]], "Minimal Basis Iterative Stockholder": [[1768, "minimal-basis-iterative-stockholder"]], "Geometry Optimization \u2014 optimize() and gradient()": [[1769, "geometry-optimization-w-w-optimize-and-gradient"]], "LibOptions: globals, locals, has_changed and all that": [[1770, "liboptions-globals-locals-has-changed-and-all-that"]], "Declaring Options": [[1770, "declaring-options"]], "What is has_changed ?": [[1770, "what-is-has-changed"]], "Reading Options in Module": [[1770, "reading-options-in-module"]], "Handling Options in Driver": [[1770, "handling-options-in-driver"]], "Geometry Optimization": [[1771, "geometry-optimization"]], "Optimizing Minima": [[1771, "optimizing-minima"]], "Hessian": [[1771, "hessian"]], "Transition States and Reaction Paths": [[1771, "transition-states-and-reaction-paths"]], "Constrained Optimizations": [[1771, "constrained-optimizations"]], "Multi-Fragment Optimizations": [[1771, "multi-fragment-optimizations"]], "Dimer coordinates": [[1771, "id24"]], "Dealing with problematic optimizations": [[1771, "dealing-with-problematic-optimizations"]], "Convergence Criteria": [[1771, "convergence-criteria"]], "Summary of sets of geometry optimization criteria available in <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1771, "id25"]], "Interface to GeomeTRIC": [[1771, "interface-to-geometric"]], "Important User Changes from cpp-optking": [[1771, "important-user-changes-from-cpp-optking"]], "Interface to PCMSolver by R. Di Remigio": [[1772, "interface-to-pcmsolver-by-r-di-remigio"]], "Using the polarizable continuum model": [[1772, "using-the-polarizable-continuum-model"]], "Keywords for PCMSolver": [[1772, "keywords-for-pcmsolver"]], "How to configure PCMSolver for building Psi4": [[1772, "how-to-configure-pcmsolver-for-building-psi4"]], "PEP1: Proposing PsiPEP for <span style=\"font-family: Optima, sans-serif; text-transform: none;\">P<span style=\"font-size: 82%;\">SI</span>4</span>": [[1773, "pep1-proposing-psipep-for-psifour"]], "Path of a PsiPEP": [[1773, "path-of-a-psipep"]], "Roles of a PsiPEP Include": [[1773, "roles-of-a-psipep-include"]], "Comments": [[1773, "comments"]], "Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA": [[1774, "psi4fockci-a-general-fock-space-ci-for-spin-flip-and-ip-ea"]], "Sample Input": [[1774, "sample-input"], [1775, "sample-input"]], "Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw": [[1775, "spin-network-scaled-mp2-sns-mp2-by-d-e-shaw"]], "Plugin v2rdm_casscf by A. E. 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"denominator_vir() (psi4.core.tlaplacedenominator method)": [[140, "psi4.core.TLaplaceDenominator.denominator_vir"]], "threecenteroverlapint (class in psi4.core)": [[141, "psi4.core.ThreeCenterOverlapInt"]], "compute_shell() (psi4.core.threecenteroverlapint method)": [[141, "psi4.core.ThreeCenterOverlapInt.compute_shell"]], "tracelessquadrupoleint (class in psi4.core)": [[142, "psi4.core.TracelessQuadrupoleInt"]], "twobodyaoint (class in psi4.core)": [[143, "psi4.core.TwoBodyAOInt"]], "compute_shell() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.compute_shell"]], "shell_significant() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.shell_significant"]], "update_density() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.update_density"]], "twoelectronint (class in psi4.core)": [[144, "psi4.core.TwoElectronInt"]], "compute_shell() (psi4.core.twoelectronint method)": [[144, "psi4.core.TwoElectronInt.compute_shell"]], "shell_significant() 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(psi4.core.vector3 method)": [[149, "psi4.core.Vector3.cross"]], "distance() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.distance"]], "dot() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.dot"]], "norm() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.norm"]], "normalize() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.normalize"]], "ca() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Ca"]], "ca_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Ca_subset"]], "cb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Cb"]], "cb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Cb_subset"]], "da() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da"]], "da_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da_subset"]], "db() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db"]], "db_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db_subset"]], "fa() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa"]], "fa_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa_subset"]], "fb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb"]], "fb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb_subset"]], "h() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.H"]], "pcm_enabled() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.PCM_enabled"]], "s() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.S"]], "wavefunction (class in psi4.core)": [[150, "psi4.core.Wavefunction"]], "alpha_orbital_space() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.alpha_orbital_space"]], "aotoso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.aotoso"]], "array_variable() (psi4.core.wavefunction method)": [[150, 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"psi4.core.Wavefunction.epsilon_a"]], "epsilon_a_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_a_subset"]], "epsilon_b() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_b"]], "epsilon_b_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.epsilon_b_subset"]], "esp_at_nuclei() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.esp_at_nuclei"]], "external_pot() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.external_pot"]], "force_occpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.force_occpi"]], "frequencies() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frequencies"]], "from_file() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.from_file"]], "frzcpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzcpi"]], "frzvpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzvpi"]], "get_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_array"]], "get_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_basisset"]], "get_density() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_density"]], "get_dipole_field_strength() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_dipole_field_strength"]], "get_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_print"]], "get_scratch_filename() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_scratch_filename"]], "get_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_variable"]], "gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.gradient"]], "has_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_array_variable"]], "has_potential_variable() (psi4.core.wavefunction 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(psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variable"]], "potential_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variables"]], "reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.reference_wavefunction"]], "same_a_b_dens() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_dens"]], "same_a_b_orbs() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_orbs"]], "scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variable"]], "scalar_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variables"]], "set_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array"]], "set_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array_variable"]], "set_basisset() (psi4.core.wavefunction method)": [[150, 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method)": [[150, "psi4.core.Wavefunction.set_reference_wavefunction"]], "set_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_scalar_variable"]], "set_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_variable"]], "shallow_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.shallow_copy"]], "sobasisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.sobasisset"]], "soccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.soccpi"]], "to_file() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.to_file"]], "variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variable"]], "variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variables"]], "write_molden() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.write_molden"]], "write_nbo() (psi4.core.wavefunction method)": [[150, 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"psimrcc() (in module psi4.core)": [[230, "psi4.core.psimrcc"]], "psio_entry (class in psi4.core)": [[231, "psi4.core.psio_entry"]], "reopen_outfile() (in module psi4.core)": [[232, "psi4.core.reopen_outfile"]], "revoke_global_option_changed() (in module psi4.core)": [[233, "psi4.core.revoke_global_option_changed"]], "revoke_local_option_changed() (in module psi4.core)": [[234, "psi4.core.revoke_local_option_changed"]], "sapt() (in module psi4.core)": [[235, "psi4.core.sapt"]], "scalar_variable() (in module psi4.core)": [[236, "psi4.core.scalar_variable"]], "scalar_variables() (in module psi4.core)": [[237, "psi4.core.scalar_variables"]], "scatter() (in module psi4.core)": [[238, "psi4.core.scatter"]], "scfgrad() (in module psi4.core)": [[239, "psi4.core.scfgrad"]], "scfhess() (in module psi4.core)": [[240, "psi4.core.scfhess"]], "set_active_molecule() (in module psi4.core)": [[241, "psi4.core.set_active_molecule"]], "set_array_variable() (in module psi4.core)": [[242, 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"psi4.driver.EmpiricalDispersion.compute_gradient"]], "compute_hessian() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.compute_hessian"]], "dashcoeff_supplement (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashcoeff_supplement"]], "dashlevel (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashlevel"]], "dashlevel_citation (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashlevel_citation"]], "dashparams (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashparams"]], "dashparams_citation (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.dashparams_citation"]], "description (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.description"]], "disp (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.disp"]], "engine (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.engine"]], "fctldash (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.fctldash"]], "ordered_params (psi4.driver.empiricaldispersion attribute)": [[265, "psi4.driver.EmpiricalDispersion.ordered_params"]], "print_out() (psi4.driver.empiricaldispersion method)": [[265, "psi4.driver.EmpiricalDispersion.print_out"]], "managedmethoderror": [[266, "psi4.driver.ManagedMethodError"]], "message (psi4.driver.managedmethoderror attribute)": [[266, "psi4.driver.ManagedMethodError.message"]], "stats (psi4.driver.managedmethoderror attribute)": [[266, "psi4.driver.ManagedMethodError.stats"]], "missingmethoderror": [[267, "psi4.driver.MissingMethodError"]], "message (psi4.driver.missingmethoderror attribute)": [[267, "psi4.driver.MissingMethodError.message"]], "optimizationconvergenceerror": [[268, "psi4.driver.OptimizationConvergenceError"]], "iteration (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.iteration"]], "message (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.message"]], "wfn (psi4.driver.optimizationconvergenceerror attribute)": [[268, "psi4.driver.OptimizationConvergenceError.wfn"]], "parsingerror": [[269, "psi4.driver.ParsingError"]], "pasturerequirederror": [[270, "psi4.driver.PastureRequiredError"]], "psiexception": [[271, "psi4.driver.PsiException"]], "qmmm (class in psi4.driver)": [[272, "psi4.driver.QMMM"]], "qmmmbohr (class in psi4.driver)": [[273, "psi4.driver.QMMMbohr"]], "addchargeangstrom() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addChargeAngstrom"]], "addchargebohr() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addChargeBohr"]], "adddiffuse() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.addDiffuse"]], "populateextern() (psi4.driver.qmmmbohr method)": [[273, "psi4.driver.QMMMbohr.populateExtern"]], "scfconvergenceerror": [[274, "psi4.driver.SCFConvergenceError"]], "d_conv (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.d_conv"]], "e_conv (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.e_conv"]], "iteration (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.iteration"]], "message (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.message"]], "wfn (psi4.driver.scfconvergenceerror attribute)": [[274, "psi4.driver.SCFConvergenceError.wfn"]], "tdscfconvergenceerror": [[275, "psi4.driver.TDSCFConvergenceError"]], "iteration (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.iteration"]], "message (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.message"]], "stats (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.stats"]], "wfn (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.wfn"]], "what (psi4.driver.tdscfconvergenceerror attribute)": [[275, "psi4.driver.TDSCFConvergenceError.what"]], "testcomparisonerror": [[276, "psi4.driver.TestComparisonError"]], "message (psi4.driver.testcomparisonerror attribute)": [[276, "psi4.driver.TestComparisonError.message"]], "upgradehelper": [[277, "psi4.driver.UpgradeHelper"]], "validationerror": [[278, "psi4.driver.ValidationError"]], "message (psi4.driver.validationerror attribute)": [[278, "psi4.driver.ValidationError.message"]], "activate() (in module psi4.driver)": [[279, "psi4.driver.activate"]], "banner() (in module psi4.driver)": [[280, "psi4.driver.banner"]], "basis_helper() (in module psi4.driver)": [[281, "psi4.driver.basis_helper"]], "cbs()": [[282, "index-0"], [1708, "index-0"], [1708, "index-1"], [1708, "index-2"], [1708, "index-3"], [1709, "index-0"]], "cbs() (in module psi4.driver)": [[282, "psi4.driver.cbs"]], "compare_fchkfiles() (in module psi4.driver)": [[283, "psi4.driver.compare_fchkfiles"]], "compare_fcidumps() (in module psi4.driver)": [[284, "psi4.driver.compare_fcidumps"]], "compare_moldenfiles() (in module psi4.driver)": [[285, "psi4.driver.compare_moldenfiles"]], "copy_file_from_scratch() (in module psi4.driver)": [[286, "psi4.driver.copy_file_from_scratch"]], "copy_file_to_scratch() (in module psi4.driver)": [[287, "psi4.driver.copy_file_to_scratch"]], "create_plugin() (in module psi4.driver)": [[288, "psi4.driver.create_plugin"]], "cubeprop() (in module psi4.driver)": [[289, "psi4.driver.cubeprop"]], "docs_table_link() (in module psi4.driver)": [[290, "psi4.driver.docs_table_link"]], "dynamic_variable_bind() (in module psi4.driver)": [[291, "psi4.driver.dynamic_variable_bind"]], "energies_from_fcidump() (in module psi4.driver)": [[292, "psi4.driver.energies_from_fcidump"]], "energy() (in module psi4.driver)": [[293, "psi4.driver.energy"]], "fchk() (in module psi4.driver)": [[294, "psi4.driver.fchk"]], "fcidump() (in module psi4.driver)": [[295, "psi4.driver.fcidump"]], "fcidump_from_file() (in module psi4.driver)": [[296, "psi4.driver.fcidump_from_file"]], "find_approximate_string_matches() (in module psi4.driver)": [[297, "psi4.driver.find_approximate_string_matches"]], "freq() (in module psi4.driver)": [[298, "psi4.driver.freq"]], "frequencies() (in module psi4.driver)": [[299, "psi4.driver.frequencies"]], "frequency() (in module psi4.driver)": [[300, "psi4.driver.frequency"]], "gdma() (in module psi4.driver)": [[301, "psi4.driver.gdma"]], "geometry() (in module psi4.driver)": [[302, "psi4.driver.geometry"]], "get_memory() (in module psi4.driver)": [[303, "psi4.driver.get_memory"]], "gradient() (in module psi4.driver)": [[304, "psi4.driver.gradient"]], "hessian() (in module psi4.driver)": [[305, "psi4.driver.hessian"]], "ipi_broker() (in module psi4.driver)": [[306, "psi4.driver.ipi_broker"]], "levenshtein() (in module psi4.driver)": [[307, "psi4.driver.levenshtein"]], "libint2_configuration() (in module psi4.driver)": [[308, "psi4.driver.libint2_configuration"]], "libint2_print_out() (in module psi4.driver)": [[309, "psi4.driver.libint2_print_out"]], "mdi_run() (in module psi4.driver)": [[310, "psi4.driver.mdi_run"]], "message_box() (in module psi4.driver)": [[311, "psi4.driver.message_box"]], "molden() (in module psi4.driver)": [[312, "psi4.driver.molden"]], "molecule_get_attr() (in module psi4.driver)": [[313, "psi4.driver.molecule_get_attr"]], "molecule_set_attr() (in module psi4.driver)": [[314, "psi4.driver.molecule_set_attr"]], "oeprop() (in module psi4.driver)": [[315, "psi4.driver.oeprop"]], "opt() (in module psi4.driver)": [[316, "psi4.driver.opt"]], "optimize() (in module psi4.driver)": [[317, "psi4.driver.optimize"]], "optimize_geometric() (in module psi4.driver)": [[318, "psi4.driver.optimize_geometric"]], "diis (class in psi4.driver.p4util)": [[319, "psi4.driver.p4util.DIIS"]], "add() (psi4.driver.p4util.diis method)": [[319, "psi4.driver.p4util.DIIS.add"]], "extrapolate() (psi4.driver.p4util.diis method)": [[319, "psi4.driver.p4util.DIIS.extrapolate"]], "gaussian (class in psi4.driver.p4util)": [[320, "psi4.driver.p4util.Gaussian"]], "lineshape() (psi4.driver.p4util.gaussian method)": [[320, "psi4.driver.p4util.Gaussian.lineshape"]], "maximum() (psi4.driver.p4util.gaussian method)": [[320, "psi4.driver.p4util.Gaussian.maximum"]], "inpsight (class in psi4.driver.p4util)": [[321, "psi4.driver.p4util.InPsight"]], "atoms (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.atoms"]], "azimuth (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.azimuth"]], "bohr_per_ang (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bohr_per_ang"]], "bond_width (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bond_width"]], "bonding_alpha (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bonding_alpha"]], "bonds (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.bonds"]], "colors (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.colors"]], "defines (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.defines"]], "elevation (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.elevation"]], "height (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.height"]], "light (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.light"]], "light_color (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.light_color"]], "location (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.location"]], "look_at (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.look_at"]], "position_camera() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.position_camera"]], "radial_scale (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.radial_scale"]], "radii (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.radii"]], "right (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.right"]], "save_density() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.save_density"]], "save_molecule() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.save_molecule"]], "set_camera() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_camera"]], "set_color() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_color"]], "set_define() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_define"]], "set_radius() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_radius"]], "set_size() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_size"]], "set_view() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.set_view"]], "sky (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.sky"]], "up (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.up"]], "update_geometry() (psi4.driver.p4util.inpsight method)": [[321, "psi4.driver.p4util.InPsight.update_geometry"]], "width (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.width"]], "zoom (psi4.driver.p4util.inpsight attribute)": [[321, "psi4.driver.p4util.InPsight.zoom"]], "lineshape (class in psi4.driver.p4util)": [[322, "psi4.driver.p4util.Lineshape"]], "domain (psi4.driver.p4util.lineshape attribute)": [[322, "psi4.driver.p4util.Lineshape.domain"]], "gamma (psi4.driver.p4util.lineshape attribute)": [[322, "psi4.driver.p4util.Lineshape.gamma"]], "lineshape() (psi4.driver.p4util.lineshape method)": [[322, "psi4.driver.p4util.Lineshape.lineshape"]], "maximum() (psi4.driver.p4util.lineshape method)": [[322, "psi4.driver.p4util.Lineshape.maximum"]], "lorentzian (class in psi4.driver.p4util)": [[323, "psi4.driver.p4util.Lorentzian"]], "lineshape() (psi4.driver.p4util.lorentzian method)": [[323, "psi4.driver.p4util.Lorentzian.lineshape"]], "maximum() (psi4.driver.p4util.lorentzian method)": [[323, "psi4.driver.p4util.Lorentzian.maximum"]], "optionstate (class in psi4.driver.p4util)": [[324, "psi4.driver.p4util.OptionState"]], "restore() (psi4.driver.p4util.optionstate method)": [[324, "psi4.driver.p4util.OptionState.restore"]], "optionsstate (class in psi4.driver.p4util)": [[325, "psi4.driver.p4util.OptionsState"]], "add_option() (psi4.driver.p4util.optionsstate method)": [[325, "psi4.driver.p4util.OptionsState.add_option"]], "restore() (psi4.driver.p4util.optionsstate method)": [[325, "psi4.driver.p4util.OptionsState.restore"]], "optionsstatecm() (in module psi4.driver.p4util)": [[326, "psi4.driver.p4util.OptionsStateCM"]], "solverengine (class in psi4.driver.p4util)": [[327, "psi4.driver.p4util.SolverEngine"]], "compute_products() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.compute_products"]], "new_vector() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.new_vector"]], "precondition() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.precondition"]], "residue() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.residue"]], "vector_axpy() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_axpy"]], "vector_copy() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_copy"]], "vector_dot() (psi4.driver.p4util.solverengine static method)": [[327, "psi4.driver.p4util.SolverEngine.vector_dot"]], "vector_scale() (psi4.driver.p4util.solverengine method)": [[327, "psi4.driver.p4util.SolverEngine.vector_scale"]], "all_casings() (in module psi4.driver.p4util)": [[328, "psi4.driver.p4util.all_casings"]], "array_to_matrix() (in module psi4.driver.p4util)": [[329, "psi4.driver.p4util.array_to_matrix"]], "banner() (in module psi4.driver.p4util)": [[330, "psi4.driver.p4util.banner"]], "basis_helper() (in module psi4.driver.p4util)": [[331, "psi4.driver.p4util.basis_helper"]], "block_diagonal_array() (in module psi4.driver.p4util)": [[332, "psi4.driver.p4util.block_diagonal_array"]], "cg_solver() (in module psi4.driver.p4util)": [[333, "psi4.driver.p4util.cg_solver"]], "compare_fchkfiles() (in module psi4.driver.p4util)": [[334, "psi4.driver.p4util.compare_fchkfiles"]], "compare_fcidumps() (in module psi4.driver.p4util)": [[335, "psi4.driver.p4util.compare_fcidumps"]], "compare_moldenfiles() (in module psi4.driver.p4util)": [[336, "psi4.driver.p4util.compare_moldenfiles"]], "copy_file_from_scratch() (in module psi4.driver.p4util)": [[337, "psi4.driver.p4util.copy_file_from_scratch"]], "copy_file_to_scratch() (in module psi4.driver.p4util)": [[338, "psi4.driver.p4util.copy_file_to_scratch"]], "cubeprop() (in module psi4.driver.p4util)": [[339, "psi4.driver.p4util.cubeprop"]], "davidson_solver() (in module psi4.driver.p4util)": [[340, "psi4.driver.p4util.davidson_solver"]], "docs_table_link() (in module psi4.driver.p4util)": [[341, "psi4.driver.p4util.docs_table_link"]], "drop_duplicates() (in module psi4.driver.p4util)": [[342, "psi4.driver.p4util.drop_duplicates"]], "energies_from_fcidump() (in module psi4.driver.p4util)": [[343, "psi4.driver.p4util.energies_from_fcidump"]], "expand_psivars() (in module psi4.driver.p4util)": [[344, "psi4.driver.p4util.expand_psivars"]], "fcidump() (in module psi4.driver.p4util)": [[345, "psi4.driver.p4util.fcidump"]], "fcidump_from_file() (in module psi4.driver.p4util)": [[346, "psi4.driver.p4util.fcidump_from_file"]], "find_approximate_string_matches() (in module psi4.driver.p4util)": [[347, "psi4.driver.p4util.find_approximate_string_matches"]], "format_molecule_for_input() (in module psi4.driver.p4util)": [[348, "psi4.driver.p4util.format_molecule_for_input"]], "format_options_for_input() (in module psi4.driver.p4util)": [[349, "psi4.driver.p4util.format_options_for_input"]], "free_atom_volumes() (in module psi4.driver.p4util)": [[350, "psi4.driver.p4util.free_atom_volumes"]], "get_memory() (in module psi4.driver.p4util)": [[351, "psi4.driver.p4util.get_memory"]], "get_psifile() (in module psi4.driver.p4util)": [[352, "psi4.driver.p4util.get_psifile"]], "getattr_ignorecase() (in module psi4.driver.p4util)": [[353, "psi4.driver.p4util.getattr_ignorecase"]], "hamiltonian_solver() (in module psi4.driver.p4util)": [[354, "psi4.driver.p4util.hamiltonian_solver"]], "hold_options_state() (in module psi4.driver.p4util)": [[355, "psi4.driver.p4util.hold_options_state"]], "import_ignorecase() (in module psi4.driver.p4util)": [[356, "psi4.driver.p4util.import_ignorecase"]], "kwargs_lower() (in module psi4.driver.p4util)": [[357, "psi4.driver.p4util.kwargs_lower"]], "levenshtein() (in module psi4.driver.p4util)": [[358, "psi4.driver.p4util.levenshtein"]], "libint2_configuration() (in module psi4.driver.p4util)": [[359, "psi4.driver.p4util.libint2_configuration"]], "libint2_print_out() (in module psi4.driver.p4util)": [[360, "psi4.driver.p4util.libint2_print_out"]], "mat2arr() (in module psi4.driver.p4util)": [[361, "psi4.driver.p4util.mat2arr"]], "message_box() (in module psi4.driver.p4util)": [[362, "psi4.driver.p4util.message_box"]], "oeprop() (in module psi4.driver.p4util)": [[363, "psi4.driver.p4util.oeprop"]], "pcm_helper() (in module psi4.driver.p4util)": [[364, "psi4.driver.p4util.pcm_helper"]], "plump_qcvar() (in module psi4.driver.p4util)": [[365, "psi4.driver.p4util.plump_qcvar"]], "prefactor_ecd() (in module psi4.driver.p4util)": [[366, "psi4.driver.p4util.prefactor_ecd"]], "prefactor_opa() (in module psi4.driver.p4util)": [[367, "psi4.driver.p4util.prefactor_opa"]], "prepare_options_for_modules() (in module psi4.driver.p4util)": [[368, "psi4.driver.p4util.prepare_options_for_modules"]], "prepare_options_for_set_options() (in module psi4.driver.p4util)": [[369, "psi4.driver.p4util.prepare_options_for_set_options"]], "provenance_stamp() (in module psi4.driver.p4util)": [[370, "psi4.driver.p4util.provenance_stamp"]], "sanitize_method() (in module psi4.driver.p4util)": [[371, "psi4.driver.p4util.sanitize_method"]], "set_memory() (in module psi4.driver.p4util)": [[372, "psi4.driver.p4util.set_memory"]], "set_module_options() (in module psi4.driver.p4util)": [[373, "psi4.driver.p4util.set_module_options"]], "set_options() (in module psi4.driver.p4util)": [[374, "psi4.driver.p4util.set_options"]], "spectrum() (in module psi4.driver.p4util)": [[375, "psi4.driver.p4util.spectrum"]], "state_to_atomicinput() (in module psi4.driver.p4util)": [[376, "psi4.driver.p4util.state_to_atomicinput"]], "pcm_helper() (in module psi4.driver)": [[377, "psi4.driver.pcm_helper"]], "process_input() (in module psi4.driver)": [[378, "psi4.driver.process_input"]], "prop() (in module psi4.driver)": [[379, "psi4.driver.prop"]], "properties() (in module psi4.driver)": [[380, "psi4.driver.properties"]], "compare_vibinfos() (in module psi4.driver.qcdb.vib)": [[381, "psi4.driver.qcdb.vib.compare_vibinfos"]], "filter_nonvib() (in module psi4.driver.qcdb.vib)": [[382, "psi4.driver.qcdb.vib.filter_nonvib"]], "filter_omega_to_real() (in module psi4.driver.qcdb.vib)": [[383, "psi4.driver.qcdb.vib.filter_omega_to_real"]], "harmonic_analysis() (in module psi4.driver.qcdb.vib)": [[384, "psi4.driver.qcdb.vib.harmonic_analysis"]], "hessian_symmetrize() (in module psi4.driver.qcdb.vib)": [[385, "psi4.driver.qcdb.vib.hessian_symmetrize"]], "print_molden_vibs() (in module psi4.driver.qcdb.vib)": [[386, "psi4.driver.qcdb.vib.print_molden_vibs"]], "print_vibs() (in module psi4.driver.qcdb.vib)": [[387, "psi4.driver.qcdb.vib.print_vibs"]], "thermo() (in module psi4.driver.qcdb.vib)": [[388, "psi4.driver.qcdb.vib.thermo"]], "sanitize_method() (in module psi4.driver)": [[389, "psi4.driver.sanitize_method"]], "sanitize_name() (in module psi4.driver)": [[390, "psi4.driver.sanitize_name"]], "scf_helper() (in module psi4.driver)": [[391, "psi4.driver.scf_helper"]], "scf_wavefunction_factory() (in module psi4.driver)": [[392, "psi4.driver.scf_wavefunction_factory"]], "set_memory() (in module psi4.driver)": [[393, "psi4.driver.set_memory"]], "set_module_options() (in module psi4.driver)": [[394, "psi4.driver.set_module_options"]], "set_options() (in module psi4.driver)": [[395, "psi4.driver.set_options"]], "tdscf() (in module psi4.driver)": [[396, "psi4.driver.tdscf"]], "vibanal_wfn() (in module psi4.driver)": [[397, "psi4.driver.vibanal_wfn"]], "omp_num_threads": [[659, "index-0"], [1192, "index-0"], [1210, "index-0"], [1226, "index-0"], [1671, "index-0"], [1671, "index-1"], [1711, "index-9"], [1736, "envvar-OMP_NUM_THREADS"], [1736, "index-14"], [1736, "index-7"]], "abcd (ccenergy)": [[1671, "term-ABCD-CCENERGY"]], "abcd (cceom)": [[1671, "term-ABCD-CCEOM"]], "abcd (cclambda)": [[1671, "term-ABCD-CCLAMBDA"]], "abcd (ccresponse)": [[1671, "term-ABCD-CCRESPONSE"]], "active (globals)": [[1671, "term-ACTIVE-GLOBALS"]], "active_nat_orbs (fnocc)": [[1671, "term-ACTIVE_NAT_ORBS-FNOCC"]], "add_auxiliary_bonds (optking)": [[1671, "term-ADD_AUXILIARY_BONDS-OPTKING"]], "aio_cphf (sapt)": [[1671, "term-AIO_CPHF-SAPT"]], "aio_df_ints (sapt)": [[1671, "term-AIO_DF_INTS-SAPT"]], "algorithm (dct)": [[1671, "term-ALGORITHM-DCT"]], "analyze (ccenergy)": [[1671, "term-ANALYZE-CCENERGY"]], "analyze (ccresponse)": [[1671, "term-ANALYZE-CCRESPONSE"]], "ao_basis (ccdensity)": [[1671, "term-AO_BASIS-CCDENSITY"]], "ao_basis (ccenergy)": [[1671, "term-AO_BASIS-CCENERGY"]], "ao_basis (cclambda)": [[1671, "term-AO_BASIS-CCLAMBDA"]], "ao_basis (cctransort)": [[1671, "term-AO_BASIS-CCTRANSORT"]], "ao_basis (dct)": [[1671, "term-AO_BASIS-DCT"]], "auxiliary_bond_factor (optking)": [[1671, "term-AUXILIARY_BOND_FACTOR-OPTKING"]], "avg_states (detci)": [[1671, "term-AVG_STATES-DETCI"]], "avg_weights (detci)": [[1671, "term-AVG_WEIGHTS-DETCI"]], "a_ras3_max (detci)": [[1671, "term-A_RAS3_MAX-DETCI"]], "basis (dfmp2)": [[1671, "term-BASIS-DFMP2"]], "basis (mints)": [[1671, "term-BASIS-MINTS"]], "basis (sapt)": [[1671, "term-BASIS-SAPT"]], "basis (scf)": [[1671, "term-BASIS-SCF"]], "basis_guess (scf)": [[1671, "term-BASIS_GUESS-SCF"]], "basis_relativistic (globals)": [[1671, "term-BASIS_RELATIVISTIC-GLOBALS"]], "bccd_maxiter (ccenergy)": [[1671, "term-BCCD_MAXITER-CCENERGY"]], "bench (globals)": [[1671, "term-BENCH-GLOBALS"]], "bendazzoli (detci)": [[1671, "term-BENDAZZOLI-DETCI"]], "border (pe)": [[1671, "term-BORDER-PE"]], "border_n_redist (pe)": [[1671, "term-BORDER_N_REDIST-PE"]], "border_redist_order (pe)": [[1671, "term-BORDER_REDIST_ORDER-PE"]], "border_redist_pol (pe)": [[1671, "term-BORDER_REDIST_POL-PE"]], "border_rmin (pe)": [[1671, "term-BORDER_RMIN-PE"]], "border_rmin_unit (pe)": [[1671, "term-BORDER_RMIN_UNIT-PE"]], "border_type (pe)": [[1671, "term-BORDER_TYPE-PE"]], "brianqc_enable (globals)": [[1671, "term-BRIANQC_ENABLE-GLOBALS"]], "brueckner_maxiter (fnocc)": [[1671, "term-BRUECKNER_MAXITER-FNOCC"]], "brueckner_orbs_r_convergence (ccenergy)": [[1671, "term-BRUECKNER_ORBS_R_CONVERGENCE-CCENERGY"]], "b_ras3_max (detci)": [[1671, "term-B_RAS3_MAX-DETCI"]], "cachelevel (ccdensity)": [[1671, "term-CACHELEVEL-CCDENSITY"]], "cachelevel (ccenergy)": [[1671, "term-CACHELEVEL-CCENERGY"]], "cachelevel (cceom)": [[1671, "term-CACHELEVEL-CCEOM"]], "cachelevel (cchbar)": [[1671, 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"write_trajectory (optking)": [[1671, "term-WRITE_TRAJECTORY-OPTKING"]], "xi (ccdensity)": [[1671, "term-XI-CCDENSITY"]], "xi_connect (ccdensity)": [[1671, "term-XI_CONNECT-CCDENSITY"]], "zero_internal_amps (psimrcc)": [[1671, "term-ZERO_INTERNAL_AMPS-PSIMRCC"]], "zeta (ccdensity)": [[1671, "term-ZETA-CCDENSITY"]], "zeta (cclambda)": [[1671, "term-ZETA-CCLAMBDA"]], "physconst": [[1673, "index-0"]], "psioh": [[1675, "index-0"]], "adding new": [[1698, "index-3"], [1751, "index-1"], [1803, "index-0"], [1804, "index-0"]], "auxiliary": [[1698, "index-2"]], "available by family": [[1698, "index-0"], [1701, "index-0"]], "basis set": [[1698, "index-0"], [1698, "index-1"], [1698, "index-2"], [1698, "index-3"], [1699, "index-0"], [1700, "index-0"], [1701, "index-0"], [1708, "index-0"], [1708, "index-3"]], "multiple within molecule": [[1698, "index-1"]], "available by element": [[1699, "index-0"]], "default auxiliary": [[1700, "index-0"]], "brianqc_enable": [[1703, "envvar-BRIANQC_ENABLE"], [1703, "index-4"]], "brianqc_install_path": [[1703, "envvar-BRIANQC_INSTALL_PATH"], [1703, "index-2"], [1703, "index-3"]], "brianqc_sdk_install": [[1703, "envvar-BRIANQC_SDK_INSTALL"], [1703, "index-1"]], "brianqc": [[1703, "index-0"]], "conda_prefix": [[1706, "index-20"], [1706, "index-22"], [1736, "envvar-CONDA_PREFIX"]], "craype_link_type": [[1706, "envvar-CRAYPE_LINK_TYPE"]], "cray_add_rpath": [[1706, "envvar-CRAY_ADD_RPATH"]], "host": [[1706, "index-21"], [1706, "index-23"], [1736, "envvar-HOST"]], "math_root": [[1706, "envvar-MATH_ROOT"]], "mkl_root": [[1706, "envvar-MKL_ROOT"]], "psi_scratch": [[1706, "index-27"], [1716, "index-1"], [1716, "index-2"], [1716, "index-4"], [1716, "index-8"], [1736, "envvar-PSI_SCRATCH"], [1736, "index-1"], [1736, "index-12"], [1736, "index-15"], [1736, "index-19"], [1736, "index-2"], [1736, "index-3"], [1736, "index-5"]], "compiling": [[1706, "index-0"]], "installing": [[1706, "index-0"]], "prerequisites": [[1706, "index-0"]], "_get_default_xtpl() (in module psi4.driver.driver_cbs)": [[1708, "psi4.driver.driver_cbs._get_default_xtpl"]], "allen_focal_point() (in module psi4.driver.aliases)": [[1708, "psi4.driver.aliases.allen_focal_point"]], "basis (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.basis"]], "build_tasks() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.build_tasks"]], "cbsrec (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.cbsrec"]], "complete_basis_set()": [[1708, "index-0"]], "compute() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.compute"]], "compute_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.compute_list"]], "corl_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.corl_xtpl_helgaker_2"]], "delta correction": [[1708, "index-0"]], "driver (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.driver"]], "extrapolation": [[1708, "index-3"]], "extrapolation schemes": [[1708, "index-3"]], "get_psi_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.get_psi_results"]], "get_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.get_results"]], "keywords": [[1708, "index-0"], [1720, "index-0"], [1729, "index-0"], [1734, "index-0"], [1741, "index-0"], [1763, "index-1"], [1769, "index-0"], [1795, "index-0"], [1801, "index-2"], [1802, "index-2"]], "keywords (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.keywords"]], "metadata (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.metadata"]], "metameta (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.metameta"]], "method (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.method"]], "molecule (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.molecule"]], "output": [[1708, "index-2"], [1720, "index-3"], [1771, "index-4"], [1806, "index-5"], [1812, "index-1"]], "plan() (psi4.driver.driver_cbs.compositecomputer method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.plan"]], "register_composite_function() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.register_composite_function"]], "register_xtpl_function() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.register_xtpl_function"]], "results_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.results_list"]], "scf_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_2"]], "scf_xtpl_helgaker_3() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_3"]], "scf_xtpl_karton_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_karton_2"]], "scf_xtpl_truhlar_2() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.scf_xtpl_truhlar_2"]], "set_molecule() (psi4.driver.driver_cbs.compositecomputer class method)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.set_molecule"]], "setting": [[1708, "index-0"], [1720, "index-0"], [1729, "index-0"], [1734, "index-0"], [1741, "index-0"], [1763, "index-1"], [1769, "index-0"], [1795, "index-0"], [1801, "index-2"], [1802, "index-2"]], "sherrill_gold_standard() (in module psi4.driver.aliases)": [[1708, "psi4.driver.aliases.sherrill_gold_standard"]], "task_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.task_list"]], "trove (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.trove"]], "verbose (psi4.driver.driver_cbs.compositecomputer attribute)": [[1708, "psi4.driver.driver_cbs.CompositeComputer.verbose"]], "xtpl_highest_1() (in module psi4.driver.driver_cbs_helper)": [[1708, "psi4.driver.driver_cbs_helper.xtpl_highest_1"]], "cc": [[1710, "index-0"]], "cc, coupled cluster": [[1710, "index-0"]], "cfour": [[1711, "index-0"]], "run_cfour() (in module psi4.driver.procrouting.interface_cfour)": [[1711, "psi4.driver.procrouting.interface_cfour.run_cfour"]], "chemps2": [[1714, "index-0"]], "cppe": [[1717, "index-0"]], "pe": [[1717, "index-0"], [1717, "index-1"]], "using pe": [[1717, "index-1"]], "cube": [[1718, "index-0"]], "montage": [[1718, "envvar-MONTAGE"], [1718, "index-2"]], "vmdpath": [[1718, "envvar-VMDPATH"], [1718, "index-1"]], "cubeprop": [[1718, "index-0"]], "visualization": [[1718, "index-0"], [1760, "index-0"]], "available": [[1720, "index-4"]], "database()": [[1720, "index-0"], [1720, "index-3"], [1720, "index-4"], [1804, "index-0"]], "database() (in module psi4.driver.wrapper_database)": [[1720, "psi4.driver.wrapper_database.database"]], "db()": [[1720, "index-0"]], "dct": [[1721, "index-0"]], "cosmo": [[1722, "index-0"]], "pcm": [[1722, "index-0"], [1772, "index-0"], [1772, "index-1"]], "continuum solvation": [[1722, "index-0"], [1772, "index-0"]], "ddx": [[1722, "index-0"]], "ci": [[1723, "index-0"], [1723, "index-1"], [1723, "index-2"], [1723, "index-3"], [1723, "index-4"], [1723, "index-5"], [1758, "index-2"]], "arbitrary-order coupled-cluster theory": [[1723, "index-5"]], "arbitrary-order perturbation theory": [[1723, "index-4"]], "basic-keywords": [[1723, "index-2"], [1740, "index-2"]], "spin multiplicities of higher roots": [[1723, "index-3"]], "df-mp2": [[1724, "index-0"], [1724, "index-1"]], "mp2": [[1724, "index-0"]], "omp_nested": [[1724, "index-2"], [1724, "index-3"], [1736, "envvar-OMP_NESTED"]], "density-fitting": [[1724, "index-0"], [1740, "index-1"]], "dft": [[1725, "index-0"], [1726, "index-0"], [1753, "index-0"]], "available functionals": [[1726, "index-0"]], "dftd3": [[1727, "index-0"]], "dftd4": [[1727, "index-0"]], "empiricaldispersion (class in psi4.driver.procrouting.empirical_dispersion)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion"]], "dashcoeff_supplement (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashcoeff_supplement"]], "dashlevel (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel"]], "dashlevel_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel_citation"]], "dashparams (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams"]], "dashparams_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams_citation"]], "description (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.description"]], "disp (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.disp"]], "engine (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.engine"]], "fctldash (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.fctldash"]], "ordered_params (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1727, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.ordered_params"]], "run_dftd3() (in module qcdb.molecule)": [[1727, "qcdb.Molecule.run_dftd3"]], "run_dftd4() (in module qcdb.molecule)": [[1727, "qcdb.Molecule.run_dftd4"]], "dftnl": [[1728, "index-0"]], "anharmonicity()": [[1729, "index-0"]], "anharmonicity() (in module psi4.driver.diatomic)": [[1729, "psi4.driver.diatomic.anharmonicity"]], "dkh": [[1730, "index-0"]], "dlpno-mp2": [[1731, "index-0"], [1731, "index-1"]], "libecpint": [[1733, "index-0"]], "ecpint": [[1733, "index-0"]], "energy()": [[1734, "index-0"]], "single-point": [[1734, "index-0"]], "erd": [[1735, "index-0"]], "--append": [[1736, "cmdoption-psi4-a"]], "--help": [[1736, "cmdoption-psi4-h"]], "--inplace": [[1736, "cmdoption-psi4-inplace"]], "--input": [[1736, "cmdoption-psi4-i"]], "--loglevel": [[1736, "cmdoption-psi4-loglevel"]], "--memory": [[1736, "cmdoption-psi4-memory"]], "--messy": [[1736, "cmdoption-psi4-m"]], "--module": [[1736, "cmdoption-psi4-module"]], "--nthread": [[1736, "cmdoption-psi4-n"]], "--output": [[1736, "cmdoption-psi4-o"]], "--psiapi-path": [[1736, "cmdoption-psi4-psiapi-path"]], "--psidatadir": [[1736, "cmdoption-psi4-l"]], "--qcschema": [[1736, "cmdoption-psi4-qcschema"]], "--schema": [[1736, "cmdoption-psi4-qcschema"]], "--scratch": [[1736, "cmdoption-psi4-s"]], "--skip-preprocessor": [[1736, "cmdoption-psi4-k"]], "--test": [[1736, "cmdoption-psi4-t"]], "--verbose": [[1736, "cmdoption-psi4-v"]], "--version": [[1736, "cmdoption-psi4-V"]], "-v": [[1736, "cmdoption-psi4-V"], [1736, "cmdoption-psi4-v"]], "-a": [[1736, "cmdoption-psi4-a"]], "-h": [[1736, "cmdoption-psi4-h"]], "-i": [[1736, "cmdoption-psi4-i"]], "-k": [[1736, "cmdoption-psi4-k"]], "-l": [[1736, "cmdoption-psi4-l"]], "-m": [[1736, "cmdoption-psi4-m"]], "-n": [[1736, "cmdoption-psi4-n"]], "-o": [[1736, "cmdoption-psi4-o"]], "-s": [[1736, "cmdoption-psi4-s"]], "-t": [[1736, "cmdoption-psi4-t"]], "mkl_num_threads": [[1736, "envvar-MKL_NUM_THREADS"], [1736, "index-8"]], "pbs queueing system": [[1736, "index-9"]], "parallel operation": [[1736, "index-6"]], "psi4 command line option": [[1736, "cmdoption-psi4-V"], [1736, "cmdoption-psi4-a"], [1736, "cmdoption-psi4-h"], [1736, "cmdoption-psi4-i"], [1736, "cmdoption-psi4-inplace"], [1736, "cmdoption-psi4-k"], [1736, "cmdoption-psi4-l"], [1736, "cmdoption-psi4-loglevel"], [1736, "cmdoption-psi4-m"], [1736, "cmdoption-psi4-memory"], [1736, "cmdoption-psi4-module"], [1736, "cmdoption-psi4-n"], [1736, "cmdoption-psi4-o"], [1736, "cmdoption-psi4-psiapi-path"], [1736, "cmdoption-psi4-qcschema"], [1736, "cmdoption-psi4-s"], [1736, "cmdoption-psi4-t"], [1736, "cmdoption-psi4-v"]], "psi4rc": [[1736, "index-4"]], "psirc": [[1736, "index-4"]], "restart": [[1736, "index-0"]], "scratch files": [[1736, "index-0"]], "threading": [[1736, "index-6"], [1736, "index-9"]], "ipibroker (class in psi4.driver.ipi_broker)": [[1737, "psi4.driver.ipi_broker.IPIBroker"]], "molecule (class in psi4.driver.qcdb)": [[1737, "psi4.driver.qcdb.Molecule"]], "subtaskcomputers (in module psi4.driver.driver_nbody)": [[1737, "psi4.driver.driver_nbody.SubTaskComputers"]], "taskcomputers (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.TaskComputers"]], "auto_fragments() (in module psi4.driver.wrapper_autofrag)": [[1737, "psi4.driver.wrapper_autofrag.auto_fragments"]], "compute() (psi4.driver.task_base.basecomputer method)": [[1737, "psi4.driver.task_base.BaseComputer.compute"]], "expand_cbs_methods() (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.expand_cbs_methods"]], "frac_nuke() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.frac_nuke"]], "frac_traverse() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.frac_traverse"]], "ip_fitting() (in module psi4.driver.frac)": [[1737, "psi4.driver.frac.ip_fitting"]], "plan() (psi4.driver.task_base.basecomputer method)": [[1737, "psi4.driver.task_base.BaseComputer.plan"]], "process_input() (in module psi4.driver.inputparser)": [[1737, "psi4.driver.inputparser.process_input"]], "set_output_file() (in module psi4)": [[1737, "psi4.set_output_file"]], "task_planner() (in module psi4.driver.task_planner)": [[1737, "psi4.driver.task_planner.task_planner"]], "fchk": [[1738, "index-0"]], "gaussian formatted checkpoint": [[1738, "index-0"]], "fisapt": [[1739, "index-0"]], "ccsd(t)": [[1740, "index-1"]], "cepa": [[1740, "index-1"]], "df-ccsd(t)": [[1740, "index-1"]], "fno-cc": [[1740, "index-0"]], "fno-ccsd(t)": [[1740, "index-1"]], "fno-mp4": [[1740, "index-1"]], "fno-qcisd(t)": [[1740, "index-1"]], "fnocc": [[1740, "index-2"], [1740, "index-3"]], "frozen natural orbitals": [[1740, "index-1"]], "frozen natural orbital coupled cluster": [[1740, "index-0"]], "lccsd": [[1740, "index-1"]], "mp4": [[1740, "index-1"]], "qcisd(t)": [[1740, "index-1"]], "advanced-keywords": [[1740, "index-3"]], "build_tasks() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.build_tasks"]], "compute() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.compute"]], "computer (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.computer"]], "driver (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.driver"]], "findifrec (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.findifrec"]], "freq()": [[1741, "index-0"]], "frequencies()": [[1741, "index-0"]], "frequency()": [[1741, "index-0"]], "frequency();": [[1741, "index-0"]], "function call": [[1741, "index-0"], [1769, "index-0"]], "get_psi_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_psi_results"]], "get_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_results"]], "hessian": [[1741, "index-0"]], "metameta (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.metameta"]], "method (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.method"]], "module": [[1741, "module-psi4.driver.qcdb.vib"], [1796, "module-psi4.core"], [1796, "module-psi4.driver"], [1796, "module-psi4.driver.p4util"]], "molecule (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.molecule"]], "plan() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.plan"]], "psi4.driver.qcdb.vib": [[1741, "module-psi4.driver.qcdb.vib"]], "set_driver() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_driver"]], "set_molecule() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_molecule"]], "task_list (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1741, "psi4.driver.driver_findif.FiniteDifferenceComputer.task_list"]], "vibrational analysis": [[1741, "index-0"], [1812, "index-1"]], "collocation": [[1742, "index-0"]], "gau2grid": [[1742, "index-0"]], "gcp": [[1743, "index-0"]], "run_gcp() (in module qcdb.molecule)": [[1743, "qcdb.Molecule.run_gcp"]], "dma": [[1744, "index-0"]], "distributed multipole analysis": [[1744, "index-0"]], "gdma": [[1744, "index-0"]], "(at) correction energy": [[1745, "psivar-AT-CORRECTION-ENERGY"]], "(t) correction energy": [[1745, "psivar-0"]], "2-body pairwise dispersion correction analysis": [[1745, "psivar-2-BODY-PAIRWISE-DISPERSION-CORRECTION-ANALYSIS"]], "a-(t) correction energy": [[1745, "psivar-A-T-CORRECTION-ENERGY"]], "a-ccsd(t) correlation energy": [[1745, "psivar-A-CCSD-T-CORRELATION-ENERGY"]], "a-ccsd(t) total energy": [[1745, "psivar-A-CCSD-T-TOTAL-ENERGY"]], "aaa (t) correction energy": [[1745, "psivar-AAA-T-CORRECTION-ENERGY"]], "aab (t) correction energy": [[1745, "psivar-AAB-T-CORRECTION-ENERGY"]], "abb (t) correction energy": [[1745, "psivar-ABB-T-CORRECTION-ENERGY"]], "acpf correlation energy": [[1745, "psivar-ACPF-CORRELATION-ENERGY"]], "acpf dipole": [[1745, "psivar-ACPF-DIPOLE"]], "acpf doubles energy": [[1745, "psivar-ACPF-DOUBLES-ENERGY"]], "acpf opposite-spin correlation energy": [[1745, "psivar-ACPF-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "acpf quadrupole": [[1745, "psivar-ACPF-QUADRUPOLE"]], "acpf same-spin correlation energy": [[1745, "psivar-ACPF-SAME-SPIN-CORRELATION-ENERGY"]], "acpf singles energy": [[1745, "psivar-ACPF-SINGLES-ENERGY"]], "acpf total energy": [[1745, "psivar-ACPF-TOTAL-ENERGY"]], "adc iterations": [[1745, "psivar-ADC-ITERATIONS"]], "adc root 0 (in h) -> root n (in i) electric transition dipole moment (len)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN"]], "adc root 0 (in h) -> root n (in i) excitation energy": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY"]], "adc root 0 (in h) -> root n (in i) oscillator strength (len)": [[1745, "psivar-ADC-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN"]], "adc root 0 (in h) -> root n (in i) oscillator strength (vel)": [[1745, 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transition dipole moment (len) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION"]], "adc root 0 -> root n excitation energy": [[1745, "psivar-ADC-ROOT-0-ROOT-n-EXCITATION-ENERGY"]], "adc root 0 -> root n excitation energy - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION"]], "adc root 0 -> root n oscillator strength (len)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN"]], "adc root 0 -> root n oscillator strength (len) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION"]], "adc root 0 -> root n oscillator strength (vel)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL"]], "adc root 0 -> root n oscillator strength (vel) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION"]], "adc root 0 -> root n rotatory strength (vel)": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL"]], "adc root 0 -> root n rotatory strength (vel) - h transition": [[1745, "psivar-ADC-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION"]], "aqcc correlation energy": [[1745, "psivar-AQCC-CORRELATION-ENERGY"]], "aqcc dipole": [[1745, "psivar-AQCC-DIPOLE"]], "aqcc doubles energy": [[1745, "psivar-AQCC-DOUBLES-ENERGY"]], "aqcc opposite-spin correlation energy": [[1745, "psivar-AQCC-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "aqcc quadrupole": [[1745, "psivar-AQCC-QUADRUPOLE"]], "aqcc same-spin correlation energy": [[1745, "psivar-AQCC-SAME-SPIN-CORRELATION-ENERGY"]], "aqcc singles energy": [[1745, "psivar-AQCC-SINGLES-ENERGY"]], "aqcc total energy": [[1745, "psivar-AQCC-TOTAL-ENERGY"]], "bbb (t) correction energy": [[1745, "psivar-BBB-T-CORRECTION-ENERGY"]], "brueckner converged": [[1745, "psivar-BRUECKNER-CONVERGED"]], "cbs correlation energy": [[1745, "psivar-CBS-CORRELATION-ENERGY"]], "cbs number": [[1745, "psivar-CBS-NUMBER"]], "cbs reference energy": [[1745, "psivar-CBS-REFERENCE-ENERGY"]], "cbs total energy": [[1745, "psivar-CBS-TOTAL-ENERGY"]], "cc alpha-alpha pair energies": [[1745, "psivar-CC-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc alpha-beta pair energies": [[1745, "psivar-CC-ALPHA-BETA-PAIR-ENERGIES"]], "cc correlation energy": [[1745, "psivar-CC-CORRELATION-ENERGY"]], "cc correlation kinetic energy": [[1745, "psivar-CC-CORRELATION-KINETIC-ENERGY"]], "cc correlation potential energy": [[1745, "psivar-CC-CORRELATION-POTENTIAL-ENERGY"]], "cc correlation virial ratio": [[1745, "psivar-CC-CORRELATION-VIRIAL-RATIO"]], "cc d1 diagnostic": [[1745, "psivar-CC-D1-DIAGNOSTIC"]], "cc d2 diagnostic": [[1745, "psivar-CC-D2-DIAGNOSTIC"]], "cc dipole": [[1745, "psivar-CC-DIPOLE"]], "cc new d1 diagnostic": [[1745, "psivar-CC-NEW-D1-DIAGNOSTIC"]], "cc singlet pair energies": [[1745, "psivar-CC-SINGLET-PAIR-ENERGIES"]], "cc t1 diagnostic": [[1745, "psivar-CC-T1-DIAGNOSTIC"]], "cc total energy": [[1745, "psivar-CC-TOTAL-ENERGY"]], "cc triplet pair energies": [[1745, "psivar-CC-TRIPLET-PAIR-ENERGIES"]], "cc virial ratio": [[1745, "psivar-CC-VIRIAL-RATIO"]], "cc(n-1)(n) correlation energy": [[1745, "psivar-CC-n-1-n-CORRELATION-ENERGY"]], "cc(n-1)(n) total energy": [[1745, "psivar-CC-n-1-n-TOTAL-ENERGY"]], "cc(n-1)(n)_l correlation energy": [[1745, "psivar-CC-n-1-n-_L-CORRELATION-ENERGY"]], "cc(n-1)(n)_l total energy": [[1745, "psivar-CC-n-1-n-_L-TOTAL-ENERGY"]], "cc2 alpha-alpha pair energies": [[1745, "psivar-CC2-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc2 alpha-beta pair energies": [[1745, "psivar-CC2-ALPHA-BETA-PAIR-ENERGIES"]], "cc2 correlation energy": [[1745, "psivar-CC2-CORRELATION-ENERGY"]], "cc2 dipole polarizability @ xnm": [[1745, "psivar-CC2-DIPOLE-POLARIZABILITY-xNM"]], "cc2 dipole polarizability tensor @ xnm": [[1745, "psivar-CC2-DIPOLE-POLARIZABILITY-TENSOR-xNM"]], "cc2 quadrupole polarizability @ xnm": [[1745, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-xNM"]], "cc2 quadrupole polarizability tensor @ xnm": [[1745, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM"]], "cc2 rotation (len) origin-dependence @ xnm": [[1745, "psivar-CC2-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM"]], "cc2 singlet pair energies": [[1745, "psivar-CC2-SINGLET-PAIR-ENERGIES"]], "cc2 specific rotation (len) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-LEN-xNM"]], "cc2 specific rotation (mvg) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-MVG-xNM"]], "cc2 specific rotation (vel) @ xnm": [[1745, "psivar-CC2-SPECIFIC-ROTATION-VEL-xNM"]], "cc2 total energy": [[1745, "psivar-CC2-TOTAL-ENERGY"]], "cc2 triplet pair energies": [[1745, "psivar-CC2-TRIPLET-PAIR-ENERGIES"]], "cc3 alpha-alpha pair energies": [[1745, "psivar-CC3-ALPHA-ALPHA-PAIR-ENERGIES"]], "cc3 alpha-beta pair energies": [[1745, "psivar-CC3-ALPHA-BETA-PAIR-ENERGIES"]], "cc3 correlation energy": [[1745, "psivar-CC3-CORRELATION-ENERGY"]], "cc3 singlet pair energies": [[1745, "psivar-CC3-SINGLET-PAIR-ENERGIES"]], "cc3 total energy": [[1745, "psivar-CC3-TOTAL-ENERGY"]], "cc3 triplet pair energies": [[1745, "psivar-CC3-TRIPLET-PAIR-ENERGIES"]], "cc4 correlation energy": [[1745, "psivar-CC4-CORRELATION-ENERGY"]], "cc4 total energy": [[1745, "psivar-CC4-TOTAL-ENERGY"]], "ccd correlation energy": [[1745, "psivar-CCD-CORRELATION-ENERGY"]], "ccd doubles energy": [[1745, "psivar-CCD-DOUBLES-ENERGY"]], "ccd opposite-spin correlation energy": [[1745, "psivar-CCD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "ccd same-spin correlation energy": [[1745, "psivar-CCD-SAME-SPIN-CORRELATION-ENERGY"]], "ccd singles energy": [[1745, "psivar-CCD-SINGLES-ENERGY"]], "ccd total energy": [[1745, "psivar-CCD-TOTAL-ENERGY"]], "ccsd alpha-alpha pair energies": [[1745, "psivar-CCSD-ALPHA-ALPHA-PAIR-ENERGIES"]], "ccsd alpha-beta pair energies": [[1745, "psivar-CCSD-ALPHA-BETA-PAIR-ENERGIES"]], "ccsd correlation energy": [[1745, "psivar-CCSD-CORRELATION-ENERGY"]], "ccsd dipole polarizability @ xnm": [[1745, "psivar-CCSD-DIPOLE-POLARIZABILITY-xNM"]], "ccsd dipole polarizability tensor @ xnm": [[1745, "psivar-CCSD-DIPOLE-POLARIZABILITY-TENSOR-xNM"]], "ccsd doubles energy": [[1745, "psivar-CCSD-DOUBLES-ENERGY"]], "ccsd iterations": [[1745, "psivar-CCSD-ITERATIONS"]], "ccsd opposite-spin correlation energy": [[1745, "psivar-CCSD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "ccsd quadrupole polarizability @ xnm": [[1745, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-xNM"]], "ccsd quadrupole polarizability tensor @ xnm": [[1745, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM"]], "ccsd rotation (len) origin-dependence @ xnm": [[1745, "psivar-CCSD-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM"]], "ccsd same-spin correlation energy": [[1745, "psivar-CCSD-SAME-SPIN-CORRELATION-ENERGY"]], "ccsd singles energy": [[1745, "psivar-CCSD-SINGLES-ENERGY"]], "ccsd singlet pair energies": [[1745, "psivar-CCSD-SINGLET-PAIR-ENERGIES"]], "ccsd specific rotation (len) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-LEN-xNM"]], "ccsd specific rotation (mvg) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-MVG-xNM"]], "ccsd specific rotation (vel) @ xnm": [[1745, "psivar-CCSD-SPECIFIC-ROTATION-VEL-xNM"]], "ccsd total energy": [[1745, "psivar-CCSD-TOTAL-ENERGY"]], "ccsd triplet pair energies": [[1745, "psivar-CCSD-TRIPLET-PAIR-ENERGIES"]], "ccsd(at) correlation energy": [[1745, "psivar-CCSD-AT-CORRELATION-ENERGY"]], "ccsd(at) total energy": [[1745, "psivar-CCSD-AT-TOTAL-ENERGY"]], "ccsd(t) correlation energy": [[1745, "psivar-CCSD-T-CORRELATION-ENERGY"]], "ccsd(t) total energy": [[1745, "psivar-CCSD-T-TOTAL-ENERGY"]], "ccsd(t)_l correlation energy": [[1745, "psivar-CCSD-T-_L-CORRELATION-ENERGY"]], "ccsd(t)_l total energy": [[1745, "psivar-CCSD-T-_L-TOTAL-ENERGY"]], "ccsdt correlation energy": [[1745, "psivar-CCSDT-CORRELATION-ENERGY"]], "ccsdt total energy": [[1745, "psivar-CCSDT-TOTAL-ENERGY"]], "ccsdt(q) correlation energy": [[1745, "psivar-CCSDT-Q-CORRELATION-ENERGY"]], "ccsdt(q) total energy": [[1745, "psivar-CCSDT-Q-TOTAL-ENERGY"]], "ccsdt(q)/a correlation energy": [[1745, "psivar-CCSDT-Q-A-CORRELATION-ENERGY"]], "ccsdt(q)/a total energy": [[1745, "psivar-CCSDT-Q-A-TOTAL-ENERGY"]], "ccsdt(q)/b correlation energy": [[1745, "psivar-CCSDT-Q-B-CORRELATION-ENERGY"]], "ccsdt(q)/b total energy": [[1745, "psivar-CCSDT-Q-B-TOTAL-ENERGY"]], "ccsdt(q)_l correlation energy": [[1745, "psivar-CCSDT-Q-_L-CORRELATION-ENERGY"]], "ccsdt(q)_l total energy": [[1745, "psivar-CCSDT-Q-_L-TOTAL-ENERGY"]], "ccsdt-1a correlation energy": [[1745, "psivar-CCSDT-1a-CORRELATION-ENERGY"]], "ccsdt-1a total energy": [[1745, "psivar-CCSDT-1a-TOTAL-ENERGY"]], "ccsdt-1b correlation energy": [[1745, "psivar-CCSDT-1b-CORRELATION-ENERGY"]], "ccsdt-1b total energy": [[1745, "psivar-CCSDT-1b-TOTAL-ENERGY"]], "ccsdt-3 correlation energy": [[1745, "psivar-CCSDT-3-CORRELATION-ENERGY"]], "ccsdt-3 total energy": [[1745, "psivar-CCSDT-3-TOTAL-ENERGY"]], "ccsdtq correlation energy": [[1745, "psivar-CCSDTQ-CORRELATION-ENERGY"]], "ccsdtq total energy": [[1745, "psivar-CCSDTQ-TOTAL-ENERGY"]], "ccsdtq-1a correlation energy": [[1745, "psivar-CCSDTQ-1a-CORRELATION-ENERGY"]], "ccsdtq-1a total energy": [[1745, "psivar-CCSDTQ-1a-TOTAL-ENERGY"]], "ccsdtq-1b correlation energy": [[1745, "psivar-CCSDTQ-1b-CORRELATION-ENERGY"]], "ccsdtq-1b total energy": [[1745, "psivar-CCSDTQ-1b-TOTAL-ENERGY"]], "ccsdtq-3 correlation energy": [[1745, "psivar-CCSDTQ-3-CORRELATION-ENERGY"]], "ccsdtq-3 total energy": [[1745, "psivar-CCSDTQ-3-TOTAL-ENERGY"]], "ccn correlation energy": [[1745, "psivar-CCn-CORRELATION-ENERGY"]], "ccn total energy": [[1745, "psivar-CCn-TOTAL-ENERGY"]], "ccn-1a correlation energy": [[1745, "psivar-CCn-1a-CORRELATION-ENERGY"]], "ccn-1a total energy": [[1745, "psivar-CCn-1a-TOTAL-ENERGY"]], "ccn-1b correlation energy": [[1745, "psivar-CCn-1b-CORRELATION-ENERGY"]], "ccn-1b total energy": [[1745, "psivar-CCn-1b-TOTAL-ENERGY"]], "ccn-3 correlation energy": [[1745, "psivar-CCn-3-CORRELATION-ENERGY"]], "ccn-3 total energy": [[1745, "psivar-CCn-3-TOTAL-ENERGY"]], "ccname root m (in h) -> root n (in i) einstein a (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-A-LEN"]], "ccname root m (in h) -> root n (in i) einstein b (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-B-LEN"]], "ccname root m (in h) -> root n (in i) oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN"]], "ccname root m (in h) -> root n (in i) rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN"]], "ccname root m (in h) -> root n (in i) rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL"]], "ccname root m (h) -> root n (i) einstein a (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-A-LEN"]], "ccname root m (h) -> root n (i) einstein b (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-B-LEN"]], "ccname root m (h) -> root n (i) oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN"]], "ccname root m (h) -> root n (i) rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-LEN"]], "ccname root m (h) -> root n (i) rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-VEL"]], "ccname root m -> root n einstein a (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN"]], "ccname root m -> root n einstein a (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN-h-TRANSITION"]], "ccname root m -> root n einstein b (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN"]], "ccname root m -> root n einstein b (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN-h-TRANSITION"]], "ccname root m -> root n oscillator strength (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN"]], "ccname root m -> root n oscillator strength (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION"]], "ccname root m -> root n rotatory strength (len)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN"]], "ccname root m -> root n rotatory strength (len) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION"]], "ccname root m -> root n rotatory strength (vel)": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL"]], "ccname root m -> root n rotatory strength (vel) - h transition": [[1745, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION"]], "ccname root n (in h) correlation energy": [[1745, "psivar-CCname-ROOT-n-IN-h-CORRELATION-ENERGY"]], "ccname root n (in h) dipole": [[1745, "psivar-CCname-ROOT-n-IN-h-DIPOLE"]], "ccname root n (in h) quadrupole": [[1745, "psivar-CCname-ROOT-n-IN-h-QUADRUPOLE"]], "ccname root n (in h) total energy": [[1745, "psivar-CCname-ROOT-n-IN-h-TOTAL-ENERGY"]], "ccname root n (h) correlation energy": [[1745, "psivar-CCname-ROOT-n-h-CORRELATION-ENERGY"]], "ccname root n (h) dipole": [[1745, "psivar-CCname-ROOT-n-h-DIPOLE"]], "ccname root n (h) quadrupole": [[1745, "psivar-CCname-ROOT-n-h-QUADRUPOLE"]], "ccname root n (h) total energy": [[1745, "psivar-CCname-ROOT-n-h-TOTAL-ENERGY"]], "ccname root n correlation energy": [[1745, "psivar-CCname-ROOT-n-CORRELATION-ENERGY"]], "ccname root n correlation energy - h transition": [[1745, "psivar-CCname-ROOT-n-CORRELATION-ENERGY-h-TRANSITION"]], "ccname root n dipole": [[1745, "psivar-CCname-ROOT-n-DIPOLE"]], "ccname root n dipole - h transition": [[1745, "psivar-CCname-ROOT-n-DIPOLE-h-TRANSITION"]], "ccname root n quadrupole": [[1745, "psivar-CCname-ROOT-n-QUADRUPOLE"]], "ccname root n quadrupole - h transition": [[1745, "psivar-CCname-ROOT-n-QUADRUPOLE-h-TRANSITION"]], "ccname root n total energy": [[1745, "psivar-CCname-ROOT-n-TOTAL-ENERGY"]], "ccname root n total energy - h transition": [[1745, "psivar-CCname-ROOT-n-TOTAL-ENERGY-h-TRANSITION"]], "ccnn correlation energy": [[1745, "psivar-CCnn-CORRELATION-ENERGY"]], "ccnn total energy": [[1745, "psivar-CCnn-TOTAL-ENERGY"]], "cepa(0) correlation energy": [[1745, "psivar-CEPA-0-CORRELATION-ENERGY"]], "cepa(0) dipole": [[1745, "psivar-CEPA-0-DIPOLE"]], "cepa(0) doubles energy": [[1745, "psivar-CEPA-0-DOUBLES-ENERGY"]], "cepa(0) opposite-spin correlation energy": [[1745, "psivar-CEPA-0-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(0) quadrupole": [[1745, "psivar-CEPA-0-QUADRUPOLE"]], "cepa(0) same-spin correlation energy": [[1745, "psivar-CEPA-0-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(0) singles energy": [[1745, "psivar-CEPA-0-SINGLES-ENERGY"]], "cepa(0) total energy": [[1745, "psivar-CEPA-0-TOTAL-ENERGY"]], "cepa(1) correlation energy": [[1745, "psivar-CEPA-1-CORRELATION-ENERGY"]], "cepa(1) doubles energy": [[1745, "psivar-CEPA-1-DOUBLES-ENERGY"]], "cepa(1) opposite-spin correlation energy": [[1745, "psivar-CEPA-1-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(1) same-spin correlation energy": [[1745, "psivar-CEPA-1-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(1) singles energy": [[1745, "psivar-CEPA-1-SINGLES-ENERGY"]], "cepa(1) total energy": [[1745, "psivar-CEPA-1-TOTAL-ENERGY"]], "cepa(2) correlation energy": [[1745, "psivar-CEPA-2-CORRELATION-ENERGY"]], "cepa(2) doubles energy": [[1745, "psivar-CEPA-2-DOUBLES-ENERGY"]], "cepa(2) opposite-spin correlation energy": [[1745, "psivar-CEPA-2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(2) same-spin correlation energy": [[1745, "psivar-CEPA-2-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(2) singles energy": [[1745, "psivar-CEPA-2-SINGLES-ENERGY"]], "cepa(2) total energy": [[1745, "psivar-CEPA-2-TOTAL-ENERGY"]], "cepa(3) correlation energy": [[1745, "psivar-CEPA-3-CORRELATION-ENERGY"]], "cepa(3) doubles energy": [[1745, "psivar-CEPA-3-DOUBLES-ENERGY"]], "cepa(3) opposite-spin correlation energy": [[1745, "psivar-CEPA-3-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cepa(3) same-spin correlation energy": [[1745, "psivar-CEPA-3-SAME-SPIN-CORRELATION-ENERGY"]], "cepa(3) singles energy": [[1745, "psivar-CEPA-3-SINGLES-ENERGY"]], "cepa(3) total energy": [[1745, "psivar-CEPA-3-TOTAL-ENERGY"]], "cfour error code": [[1745, "psivar-CFOUR-ERROR-CODE"]], "ci correlation energy": [[1745, "psivar-CI-CORRELATION-ENERGY"]], "ci dipole": [[1745, "psivar-CI-DIPOLE"]], "ci quadrupole": [[1745, "psivar-CI-QUADRUPOLE"]], "ci root n -> root m dipole": [[1745, "psivar-CI-ROOT-n-ROOT-m-DIPOLE"]], "ci root n -> root m quadrupole": [[1745, "psivar-CI-ROOT-n-ROOT-m-QUADRUPOLE"]], "ci root n correlation energy": [[1745, "psivar-CI-ROOT-n-CORRELATION-ENERGY"]], "ci root n dipole": [[1745, "psivar-CI-ROOT-n-DIPOLE"]], "ci root n quadrupole": [[1745, "psivar-CI-ROOT-n-QUADRUPOLE"]], "ci root n total energy": [[1745, "psivar-CI-ROOT-n-TOTAL-ENERGY"]], "ci state-averaged correlation energy": [[1745, "psivar-CI-STATE-AVERAGED-CORRELATION-ENERGY"]], "ci state-averaged total energy": [[1745, "psivar-CI-STATE-AVERAGED-TOTAL-ENERGY"]], "ci total energy": [[1745, "psivar-CI-TOTAL-ENERGY"]], "cisd correlation energy": [[1745, "psivar-CISD-CORRELATION-ENERGY"]], "cisd dipole": [[1745, "psivar-CISD-DIPOLE"]], "cisd doubles energy": [[1745, "psivar-CISD-DOUBLES-ENERGY"]], "cisd opposite-spin correlation energy": [[1745, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "cisd quadrupole": [[1745, "psivar-CISD-QUADRUPOLE"]], "cisd same-spin correlation energy": [[1745, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY"]], "cisd singles energy": [[1745, "psivar-CISD-SINGLES-ENERGY"]], "cisd total energy": [[1745, "psivar-CISD-TOTAL-ENERGY"]], "cisdt correlation energy": [[1745, "psivar-CISDT-CORRELATION-ENERGY"]], "cisdt total energy": [[1745, "psivar-CISDT-TOTAL-ENERGY"]], "cisdtq correlation energy": [[1745, "psivar-CISDTQ-CORRELATION-ENERGY"]], "cisdtq total energy": [[1745, "psivar-CISDTQ-TOTAL-ENERGY"]], "cin correlation energy": [[1745, "psivar-CIn-CORRELATION-ENERGY"]], "cin total energy": [[1745, "psivar-CIn-TOTAL-ENERGY"]], "cp-corrected 2-body interaction energy": [[1745, "psivar-CP-CORRECTED-2-BODY-INTERACTION-ENERGY"]], "current correlation energy": [[1745, "psivar-CURRENT-CORRELATION-ENERGY"]], "current dipole": [[1745, "psivar-CURRENT-DIPOLE"]], "current dipole gradient": [[1745, "psivar-CURRENT-DIPOLE-GRADIENT"]], "current energy": [[1745, "psivar-CURRENT-ENERGY"]], "current gradient": [[1745, "psivar-CURRENT-GRADIENT"]], "current hessian": [[1745, "psivar-CURRENT-HESSIAN"]], "current reference energy": [[1745, "psivar-CURRENT-REFERENCE-ENERGY"]], "custom scs-lccd correlation energy": [[1745, "psivar-CUSTOM-SCS-LCCD-CORRELATION-ENERGY"]], "custom scs-lccd total energy": [[1745, "psivar-CUSTOM-SCS-LCCD-TOTAL-ENERGY"]], "custom scs-mp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY"]], "custom scs-mp2 total energy": [[1745, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY"]], "custom scs-mp2.5 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY"]], "custom scs-mp2.5 total energy": [[1745, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY"]], "custom scs-mp3 correlation energy": [[1745, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY"]], "custom scs-mp3 total energy": [[1745, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY"]], "custom scs-olccd correlation energy": [[1745, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY"]], "custom scs-olccd total energy": [[1745, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY"]], "custom scs-omp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY"]], "custom scs-omp2 total energy": [[1745, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY"]], "custom scs-omp2.5 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY"]], "custom scs-omp2.5 total energy": [[1745, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY"]], "custom scs-omp3 correlation energy": [[1745, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY"]], "custom scs-omp3 total energy": [[1745, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY"]], "custom scs-oremp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY"]], "custom scs-oremp2 total energy": [[1745, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY"]], "custom scs-remp2 correlation energy": [[1745, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY"]], "custom scs-remp2 total energy": [[1745, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY"]], "dct lambda energy": [[1745, "psivar-DCT-LAMBDA-ENERGY"]], "dct scf energy": [[1745, "psivar-DCT-SCF-ENERGY"]], "dct three-particle energy": [[1745, "psivar-DCT-THREE-PARTICLE-ENERGY"]], "dct total energy": [[1745, "psivar-DCT-TOTAL-ENERGY"]], "dd solvation energy": [[1745, "psivar-DD-SOLVATION-ENERGY"]], "detci avg dvec norm": [[1745, "psivar-DETCI-AVG-DVEC-NORM"]], "dft dipole gradient": [[1745, "psivar-DFT-DIPOLE-GRADIENT"]], "dft functional total energy": [[1745, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY"]], "dft total energy": [[1745, "psivar-DFT-TOTAL-ENERGY"]], "dft total gradient": [[1745, "psivar-DFT-TOTAL-GRADIENT"]], "dft total hessian": [[1745, "psivar-DFT-TOTAL-HESSIAN"]], "dft vv10 energy": [[1745, "psivar-DFT-VV10-ENERGY"]], "dft xc energy": [[1745, "psivar-DFT-XC-ENERGY"]], "dispersion correction energy": [[1745, "psivar-DISPERSION-CORRECTION-ENERGY"]], "dma distributed multipoles": [[1745, "psivar-DMA-DISTRIBUTED-MULTIPOLES"]], "dma total multipoles": [[1745, "psivar-DMA-TOTAL-MULTIPOLES"]], "dmrg-caspt2 total energy": [[1745, "psivar-DMRG-CASPT2-TOTAL-ENERGY"]], "dmrg-scf total energy": [[1745, "psivar-DMRG-SCF-TOTAL-ENERGY"]], "double-hybrid correction energy": [[1745, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY"]], "efp disp energy": [[1745, "psivar-EFP-DISP-ENERGY"]], "efp elst energy": [[1745, "psivar-EFP-ELST-ENERGY"]], "efp exch energy": [[1745, "psivar-EFP-EXCH-ENERGY"]], "efp ind energy": [[1745, "psivar-EFP-IND-ENERGY"]], "efp torque": [[1745, "psivar-EFP-TORQUE"]], "efp total energy": [[1745, "psivar-EFP-TOTAL-ENERGY"]], "enthalpy": [[1745, "psivar-ENTHALPY"]], "enthalpy correction": [[1745, "psivar-ENTHALPY-CORRECTION"]], "esp at center n": [[1745, "psivar-ESP-AT-CENTER-n"]], "fci correlation energy": [[1745, "psivar-FCI-CORRELATION-ENERGY"]], "fci total energy": [[1745, "psivar-FCI-TOTAL-ENERGY"]], "findif number": [[1745, "psivar-FINDIF-NUMBER"]], "gibbs free energy": [[1745, "psivar-GIBBS-FREE-ENERGY"]], "gibbs free energy correction": [[1745, "psivar-GIBBS-FREE-ENERGY-CORRECTION"]], "grid electrons alpha": [[1745, "psivar-GRID-ELECTRONS-ALPHA"]], "grid electrons beta": [[1745, "psivar-GRID-ELECTRONS-BETA"]], "grid electrons total": [[1745, "psivar-GRID-ELECTRONS-TOTAL"]], "hf dipole gradient": [[1745, "psivar-HF-DIPOLE-GRADIENT"]], "hf kinetic energy": [[1745, "psivar-HF-KINETIC-ENERGY"]], "hf potential energy": [[1745, "psivar-HF-POTENTIAL-ENERGY"]], "hf total energy": [[1745, "psivar-HF-TOTAL-ENERGY"]], "hf total gradient": [[1745, "psivar-HF-TOTAL-GRADIENT"]], "hf total hessian": [[1745, "psivar-HF-TOTAL-HESSIAN"]], "hf virial ratio": [[1745, "psivar-HF-VIRIAL-RATIO"]], "lcc2 (+lmp2) total energy": [[1745, "psivar-LCC2-LMP2-TOTAL-ENERGY"]], "lccd correlation energy": [[1745, "psivar-LCCD-CORRELATION-ENERGY"]], "lccd doubles energy": [[1745, "psivar-LCCD-DOUBLES-ENERGY"]], "lccd opposite-spin correlation energy": [[1745, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "lccd same-spin correlation energy": [[1745, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY"]], "lccd singles energy": [[1745, "psivar-LCCD-SINGLES-ENERGY"]], "lccd total energy": [[1745, "psivar-LCCD-TOTAL-ENERGY"]], "lccsd (+lmp2) total energy": [[1745, "psivar-LCCSD-LMP2-TOTAL-ENERGY"]], "lccsd correlation energy": [[1745, "psivar-LCCSD-CORRELATION-ENERGY"]], "lccsd doubles energy": [[1745, "psivar-LCCSD-DOUBLES-ENERGY"]], "lccsd opposite-spin correlation energy": [[1745, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "lccsd same-spin correlation energy": [[1745, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY"]], "lccsd singles energy": [[1745, "psivar-LCCSD-SINGLES-ENERGY"]], "lccsd total energy": [[1745, "psivar-LCCSD-TOTAL-ENERGY"]], "left-right cc2 eigenvector overlap": [[1745, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP"]], "left-right cc3 eigenvector overlap": [[1745, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP"]], "left-right ccsd eigenvector overlap": [[1745, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP"]], "left-right ccsd(t) eigenvector overlap": [[1745, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP"]], "lowdin charges": [[1745, "psivar-LOWDIN-CHARGES"]], "mayer indices": [[1745, "psivar-MAYER-INDICES"]], "mbis charges": [[1745, "psivar-MBIS-CHARGES"]], "mbis dipoles": [[1745, "psivar-MBIS-DIPOLES"]], "mbis free atom n volume": [[1745, "psivar-MBIS-FREE-ATOM-n-VOLUME"]], "mbis octupoles": [[1745, "psivar-MBIS-OCTUPOLES"]], "mbis quadrupoles": [[1745, "psivar-MBIS-QUADRUPOLES"]], "mbis radial moments <r^3>": [[1745, "psivar-MBIS-RADIAL-MOMENTS-R-3"]], "mbis valence widths": [[1745, "psivar-MBIS-VALENCE-WIDTHS"]], "mbis volume ratios": [[1745, "psivar-MBIS-VOLUME-RATIOS"]], "mcscf total energy": [[1745, "psivar-MCSCF-TOTAL-ENERGY"]], "mp2 alpha-alpha pair energies": [[1745, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES"]], "mp2 alpha-beta pair energies": [[1745, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES"]], "mp2 correlation energy": [[1745, "psivar-MP2-CORRELATION-ENERGY"]], "mp2 dipole gradient": [[1745, "psivar-MP2-DIPOLE-GRADIENT"]], "mp2 doubles energy": [[1745, "psivar-MP2-DOUBLES-ENERGY"]], "mp2 opposite-spin correlation energy": [[1745, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp2 same-spin correlation energy": [[1745, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY"]], "mp2 singles energy": [[1745, "psivar-MP2-SINGLES-ENERGY"]], "mp2 singlet pair energies": [[1745, "psivar-MP2-SINGLET-PAIR-ENERGIES"]], "mp2 total energy": [[1745, "psivar-MP2-TOTAL-ENERGY"]], "mp2 total gradient": [[1745, "psivar-MP2-TOTAL-GRADIENT"]], "mp2 total hessian": [[1745, "psivar-MP2-TOTAL-HESSIAN"]], "mp2 triplet pair energies": [[1745, "psivar-MP2-TRIPLET-PAIR-ENERGIES"]], "mp2-ccsd total energy": [[1745, "psivar-MP2-CCSD-TOTAL-ENERGY"]], "mp2.5 correlation energy": [[1745, "psivar-MP2.5-CORRELATION-ENERGY"]], "mp2.5 doubles energy": [[1745, "psivar-MP2.5-DOUBLES-ENERGY"]], "mp2.5 opposite-spin correlation energy": [[1745, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp2.5 same-spin correlation energy": [[1745, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY"]], "mp2.5 singles energy": [[1745, "psivar-MP2.5-SINGLES-ENERGY"]], "mp2.5 total energy": [[1745, "psivar-MP2.5-TOTAL-ENERGY"]], "mp3 correlation energy": [[1745, "psivar-MP3-CORRELATION-ENERGY"]], "mp3 doubles energy": [[1745, "psivar-MP3-DOUBLES-ENERGY"]], "mp3 opposite-spin correlation energy": [[1745, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "mp3 same-spin correlation energy": [[1745, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY"]], "mp3 singles energy": [[1745, "psivar-MP3-SINGLES-ENERGY"]], "mp3 total energy": [[1745, "psivar-MP3-TOTAL-ENERGY"]], "mp4 correlation energy": [[1745, "psivar-MP4-CORRELATION-ENERGY"]], "mp4 total energy": [[1745, "psivar-MP4-TOTAL-ENERGY"]], "mp4(sdq) correlation energy": [[1745, "psivar-MP4-SDQ-CORRELATION-ENERGY"]], "mp4(sdq) total energy": [[1745, "psivar-MP4-SDQ-TOTAL-ENERGY"]], "mp4(sdtq) correlation energy": [[1745, "psivar-MP4-SDTQ-CORRELATION-ENERGY"]], "mp4(sdtq) total energy": [[1745, "psivar-MP4-SDTQ-TOTAL-ENERGY"]], "mp4(t) correction energy": [[1745, "psivar-MP4-T-CORRECTION-ENERGY"]], "mpn correlation energy": [[1745, "psivar-MPn-CORRELATION-ENERGY"]], "mpn total energy": [[1745, "psivar-MPn-TOTAL-ENERGY"]], "mrcc total energy": [[1745, "psivar-MRCC-TOTAL-ENERGY"]], "mrpt total energy": [[1745, "psivar-MRPT-TOTAL-ENERGY"]], "mulliken charges": [[1745, "psivar-MULLIKEN-CHARGES"]], "naux (cc)": [[1745, "psivar-NAUX-CC"]], "naux (scf)": [[1745, "psivar-NAUX-SCF"]], "nbody (i, j, ..., k)@(a, b, ..., c) total energy": [[1745, "psivar-NBODY-i-j-...-k-a-b-...-c-TOTAL-ENERGY"]], "nbody number": [[1745, "psivar-NBODY-NUMBER"]], "nuclear repulsion energy": [[1745, "psivar-NUCLEAR-REPULSION-ENERGY"]], "ocepa(0) correlation energy": [[1745, "psivar-OCEPA-0-CORRELATION-ENERGY"]], "ocepa(0) total energy": [[1745, "psivar-OCEPA-0-TOTAL-ENERGY"]], "olccd correlation energy": [[1745, "psivar-OLCCD-CORRELATION-ENERGY"]], "olccd doubles energy": [[1745, "psivar-OLCCD-DOUBLES-ENERGY"]], "olccd opposite-spin correlation energy": [[1745, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "olccd reference correction energy": [[1745, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY"]], "olccd same-spin correlation energy": [[1745, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY"]], "olccd singles energy": [[1745, "psivar-OLCCD-SINGLES-ENERGY"]], "olccd total energy": [[1745, "psivar-OLCCD-TOTAL-ENERGY"]], "omp2 correlation energy": [[1745, "psivar-OMP2-CORRELATION-ENERGY"]], "omp2 doubles energy": [[1745, "psivar-OMP2-DOUBLES-ENERGY"]], "omp2 opposite-spin correlation energy": [[1745, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "omp2 reference correction energy": [[1745, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY"]], "omp2 same-spin correlation energy": [[1745, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY"]], "omp2 total energy": [[1745, "psivar-OMP2-TOTAL-ENERGY"]], "omp2.5 correlation energy": [[1745, "psivar-OMP2.5-CORRELATION-ENERGY"]], "omp2.5 doubles energy": [[1745, "psivar-OMP2.5-DOUBLES-ENERGY"]], "omp2.5 opposite-spin correlation energy": [[1745, "psivar-OMP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "omp2.5 reference correction energy": [[1745, "psivar-OMP2.5-REFERENCE-CORRECTION-ENERGY"]], "omp2.5 same-spin correlation energy": [[1745, "psivar-OMP2.5-SAME-SPIN-CORRELATION-ENERGY"]], "omp2.5 total energy": [[1745, "psivar-OMP2.5-TOTAL-ENERGY"]], "omp3 correlation energy": [[1745, "psivar-OMP3-CORRELATION-ENERGY"]], "omp3 doubles energy": [[1745, "psivar-OMP3-DOUBLES-ENERGY"]], "omp3 opposite-spin correlation energy": [[1745, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "omp3 reference correction energy": [[1745, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY"]], "omp3 same-spin correlation energy": [[1745, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY"]], "omp3 total energy": [[1745, "psivar-OMP3-TOTAL-ENERGY"]], "one-electron energy": [[1745, "psivar-ONE-ELECTRON-ENERGY"]], "optimization iterations": [[1745, "psivar-OPTIMIZATION-ITERATIONS"]], "oremp2 correlation energy": [[1745, "psivar-OREMP2-CORRELATION-ENERGY"]], "oremp2 doubles energy": [[1745, "psivar-OREMP2-DOUBLES-ENERGY"]], "oremp2 opposite-spin correlation energy": [[1745, "psivar-OREMP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "oremp2 reference correction energy": [[1745, "psivar-OREMP2-REFERENCE-CORRECTION-ENERGY"]], "oremp2 same-spin correlation energy": [[1745, "psivar-OREMP2-SAME-SPIN-CORRELATION-ENERGY"]], "oremp2 singles energy": [[1745, "psivar-OREMP2-SINGLES-ENERGY"]], "oremp2 total energy": [[1745, "psivar-OREMP2-TOTAL-ENERGY"]], "pcm polarization energy": [[1745, "psivar-PCM-POLARIZATION-ENERGY"]], "pe energy": [[1745, "psivar-PE-ENERGY"]], "qcisd correlation energy": [[1745, "psivar-QCISD-CORRELATION-ENERGY"]], "qcisd doubles energy": [[1745, "psivar-QCISD-DOUBLES-ENERGY"]], "qcisd opposite-spin correlation energy": [[1745, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "qcisd same-spin correlation energy": [[1745, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY"]], "qcisd singles energy": [[1745, "psivar-QCISD-SINGLES-ENERGY"]], "qcisd total energy": [[1745, "psivar-QCISD-TOTAL-ENERGY"]], "qcisd(t) correction energy": [[1745, "psivar-QCISD-T-CORRECTION-ENERGY"]], "qcisd(t) correlation energy": [[1745, "psivar-QCISD-T-CORRELATION-ENERGY"]], "qcisd(t) total energy": [[1745, "psivar-QCISD-T-TOTAL-ENERGY"]], "remp2 correlation energy": [[1745, "psivar-REMP2-CORRELATION-ENERGY"]], "remp2 doubles energy": [[1745, "psivar-REMP2-DOUBLES-ENERGY"]], "remp2 opposite-spin correlation energy": [[1745, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY"]], "remp2 same-spin correlation energy": [[1745, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY"]], "remp2 singles energy": [[1745, "psivar-REMP2-SINGLES-ENERGY"]], "remp2 total energy": [[1745, "psivar-REMP2-TOTAL-ENERGY"]], "sapt alpha": [[1745, "psivar-SAPT-ALPHA"]], "sapt ct energy": [[1745, "psivar-SAPT-CT-ENERGY"]], "sapt disp energy": [[1745, "psivar-SAPT-DISP-ENERGY"]], "sapt disp2(ccd) energy": [[1745, "psivar-SAPT-DISP2-CCD-ENERGY"]], "sapt disp20 energy": [[1745, "psivar-SAPT-DISP20-ENERGY"]], "sapt disp21 energy": [[1745, "psivar-SAPT-DISP21-ENERGY"]], "sapt disp22(s)(ccd) energy": [[1745, "psivar-SAPT-DISP22-S-CCD-ENERGY"]], "sapt disp22(sdq) energy": [[1745, "psivar-SAPT-DISP22-SDQ-ENERGY"]], "sapt disp22(t) energy": [[1745, "psivar-SAPT-DISP22-T-ENERGY"]], "sapt disp22(t)(ccd) energy": [[1745, "psivar-SAPT-DISP22-T-CCD-ENERGY"]], "sapt disp30 energy": [[1745, "psivar-SAPT-DISP30-ENERGY"]], "sapt elst energy": [[1745, "psivar-SAPT-ELST-ENERGY"]], "sapt elst extern-extern energy": [[1745, 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"mk-mrcc": [[1798, "index-0"]], "multireference": [[1798, "index-0"]], "general": [[1801, "index-2"]], "memory": [[1801, "index-1"]], "physical constants": [[1801, "index-0"]], "cotton-ordering": [[1802, "index-6"]], "ghost atoms": [[1802, "index-3"]], "isotopes": [[1802, "index-4"]], "pubchem": [[1802, "index-5"]], "charge": [[1802, "index-2"]], "ghost": [[1802, "index-3"]], "isotope": [[1802, "index-4"]], "multiple fragments": [[1802, "index-7"]], "multiple in input file": [[1802, "index-1"]], "multiplicity": [[1802, "index-2"]], "no_reorient": [[1802, "index-2"]], "specification": [[1802, "index-0"]], "symmetry": [[1802, "index-2"], [1802, "index-6"]], "units": [[1802, "index-2"]], "method alias": [[1803, "index-0"]], "relativistic": [[1805, "index-0"]], "sapt": [[1806, "index-0"], [1806, "index-1"], [1806, "index-2"], [1806, "index-3"], [1806, "index-4"], [1806, "index-5"]], "sapt(dft)": [[1806, "index-2"]], "sapt0": [[1806, "index-1"]], "charge-transfer": [[1806, "index-4"]], "higher-order": [[1806, "index-3"]], "diis": [[1807, "index-2"]], "hf": [[1807, "index-0"]], "hartree--fock": [[1807, "index-0"]], "mom": [[1807, "index-2"]], "scf": [[1807, "index-0"], [1807, "index-1"]], "soscf": [[1807, "index-3"]], "damping": [[1807, "index-2"]], "simint": [[1808, "index-0"]], "rpa": [[1810, "index-0"]], "tda": [[1810, "index-0"]], "tddft": [[1810, "index-0"]], "tdscf": [[1810, "index-0"], [1810, "index-1"]], "tamm--dancoff approximation": [[1810, "index-0"]], "random phase approximation": [[1810, "index-0"]], "harmonic vibrational analysis, vibrational analysis, thermochemical analysis": [[1812, "index-0"]]}})
\ No newline at end of file
diff --git a/master/simint.html b/master/simint.html
index 78499d9d6ce..c06ff9c121c 100644
--- a/master/simint.html
+++ b/master/simint.html
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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     <div class="footer" role="contentinfo">
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--- a/master/sowreap.html
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@@ -47,7 +47,7 @@
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+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <li style="color: #1a4162">&nbsp;&middot;&nbsp;</li>
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-    <li><a href="http://github.com/psi4/psi4/tree/991aa25">1.9a1.dev69</a></li>
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index a00ef94737b..0632db9f7bb 100644
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
     <li><a href="http://forum.psicode.org"><i class="fa fa-comments-o fa-lg"></i></a></li>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -585,7 +585,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index c58d4d9d4f3..a61af76ccd5 100644
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -1735,7 +1735,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
       Created using <a href="https://www.sphinx-doc.org/">Sphinx</a> 7.2.6.
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index dbf34789c92..6c38a354297 100644
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+++ b/master/thermo.html
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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         <span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
@@ -295,7 +295,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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-    <script src="_static/documentation_options.js?v=9f84cc5a"></script>
+    <script src="_static/documentation_options.js?v=76e7fbbd"></script>
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     <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
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@@ -102,7 +102,7 @@ <h3>Navigation</h3>
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@@ -729,7 +729,7 @@ <h3>Navigation</h3>
 
     <div class="footer" role="contentinfo">
     &#169; Copyright 2007-2023, The Psi4 Project.
-      Last updated on Wednesday, 22 November 2023 09:54AM.
+      Last updated on Thursday, 23 November 2023 08:31AM.
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