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    Source code for psi4.extras

         #"mctc-gcp": psi4_which("mctc-gcp", return_bool=True),
     "bse": which_import("basis_set_exchange", return_bool=True),
     "einsums": _CMake_to_Py_boolean("OFF"),
+    "gauxc": _CMake_to_Py_boolean("OFF"),
 }
 
 
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diff --git a/sphinxman/master/_sources/api/psi4.core.CompositeJK.rst.txt b/sphinxman/master/_sources/api/psi4.core.CompositeJK.rst.txt
index fbad54a5245..fdb3eafb924 100644
--- a/sphinxman/master/_sources/api/psi4.core.CompositeJK.rst.txt
+++ b/sphinxman/master/_sources/api/psi4.core.CompositeJK.rst.txt
@@ -13,6 +13,7 @@ CompositeJK
       ~CompositeJK.clear_D_prev
       ~CompositeJK.do_incfock_iter
       ~CompositeJK.get_COSX_grid
+      ~CompositeJK.get_snLinK_max_am
       ~CompositeJK.set_COSX_grid
 
    .. rubric:: Methods Documentation
@@ -20,4 +21,5 @@ CompositeJK
    .. automethod:: clear_D_prev
    .. automethod:: do_incfock_iter
    .. automethod:: get_COSX_grid
+   .. automethod:: get_snLinK_max_am
    .. automethod:: set_COSX_grid
diff --git a/sphinxman/master/_sources/api/psi4.core.GaussianShell.rst.txt b/sphinxman/master/_sources/api/psi4.core.GaussianShell.rst.txt
index 26eaa8a4ffa..2ed10126401 100644
--- a/sphinxman/master/_sources/api/psi4.core.GaussianShell.rst.txt
+++ b/sphinxman/master/_sources/api/psi4.core.GaussianShell.rst.txt
@@ -24,6 +24,7 @@ GaussianShell
    .. autosummary::
 
       ~GaussianShell.coef
+      ~GaussianShell.coord
       ~GaussianShell.erd_coef
       ~GaussianShell.exp
       ~GaussianShell.is_cartesian
@@ -44,6 +45,7 @@ GaussianShell
    .. rubric:: Methods Documentation
 
    .. automethod:: coef
+   .. automethod:: coord
    .. automethod:: erd_coef
    .. automethod:: exp
    .. automethod:: is_cartesian
diff --git a/sphinxman/master/_sources/autodir_options_c/cphf__scf_type.rst.txt b/sphinxman/master/_sources/autodir_options_c/cphf__scf_type.rst.txt
index ec1b88b1638..b07d346872f 100644
--- a/sphinxman/master/_sources/autodir_options_c/cphf__scf_type.rst.txt
+++ b/sphinxman/master/_sources/autodir_options_c/cphf__scf_type.rst.txt
@@ -4,6 +4,6 @@
       SCF Type
 
       * **Type**: string
-      * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+LINK, DFDIRJ+COSX
+      * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+SNLINK, DFDIRJ+LINK, DFDIRJ+COSX
       * **Default**: DIRECT
 
diff --git a/sphinxman/master/_sources/autodir_options_c/globals__scf_type.rst.txt b/sphinxman/master/_sources/autodir_options_c/globals__scf_type.rst.txt
index 035de1272d1..be357d40348 100644
--- a/sphinxman/master/_sources/autodir_options_c/globals__scf_type.rst.txt
+++ b/sphinxman/master/_sources/autodir_options_c/globals__scf_type.rst.txt
@@ -4,6 +4,6 @@
       What algorithm to use for the SCF computation. See Table :ref:`SCF Convergence & Algorithm ` for default algorithm for different calculation types.
 
       * **Type**: string
-      * **Possible Values**: DIRECT, DF, MEM\_DF, DISK\_DF, PK, OUT\_OF\_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK
+      * **Possible Values**: DIRECT, DF, MEM\_DF, DISK\_DF, PK, OUT\_OF\_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK, DFDIRJ+SNLINK
       * **Default**: PK
 
diff --git a/sphinxman/master/_sources/autodir_options_c/module__scf.rst.txt b/sphinxman/master/_sources/autodir_options_c/module__scf.rst.txt
index 9cfc2326e20..f1345afaa68 100644
--- a/sphinxman/master/_sources/autodir_options_c/module__scf.rst.txt
+++ b/sphinxman/master/_sources/autodir_options_c/module__scf.rst.txt
@@ -137,6 +137,17 @@ ______________
 .. include:: scf__cosx_spherical_points_final.rst
 .. include:: scf__cosx_spherical_points_initial.rst
 
+.. _`apdx:scfsnlinkalgorithm`:
+
+snLinK Algorithm 
+________________
+
+.. include:: scf__snlink_ints_tolerance.rst
+.. include:: scf__snlink_radial_points.rst
+.. include:: scf__snlink_radial_scheme.rst
+.. include:: scf__snlink_spherical_points.rst
+.. include:: scf__snlink_use_gpu.rst
+
 .. _`apdx:scfsadguessalgorithm`:
 
 SAD Guess Algorithm 
@@ -249,6 +260,24 @@ _______________________
 .. include:: scf__cosx_overlap_fitting.rst
 .. include:: scf__cosx_pruning_scheme.rst
 
+.. _`apdx:scfesnlinkalgorithm`:
+
+*Expert* snLinK Algorithm 
+_________________________
+
+.. include:: scf__snlink_basis_tolerance.rst
+.. include:: scf__snlink_density_tolerance.rst
+.. include:: scf__snlink_force_cartesian.rst
+.. include:: scf__snlink_gpu_mem.rst
+.. include:: scf__snlink_grid_batch_size.rst
+.. include:: scf__snlink_integrator_kernel.rst
+.. include:: scf__snlink_load_balancer_kernel.rst
+.. include:: scf__snlink_lwd_kernel.rst
+.. include:: scf__snlink_mol_weights_kernel.rst
+.. include:: scf__snlink_pruning_scheme.rst
+.. include:: scf__snlink_reduction_kernel.rst
+.. include:: scf__snlink_use_debug_grid.rst
+
 .. _`apdx:scfesadguessalgorithm`:
 
 *Expert* SAD Guess Algorithm 
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_basis_tolerance.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_basis_tolerance.rst.txt
new file mode 100644
index 00000000000..0e29eb41142
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_basis_tolerance.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_BASIS_TOLERANCE `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Screening criteria for basis function values on snLinK grids 
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-10
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_density_tolerance.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_density_tolerance.rst.txt
new file mode 100644
index 00000000000..72b9b9f3133
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_density_tolerance.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_DENSITY_TOLERANCE `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Screening criteria for shell-pair densities in snLinK 
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-10
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_force_cartesian.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_force_cartesian.rst.txt
new file mode 100644
index 00000000000..a426159dc4b
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_force_cartesian.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_FORCE_CARTESIAN `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Force snLinK to use cartesian coordinates 
+
+      * **Type**: :ref:`boolean `
+      * **Default**: false
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_gpu_mem.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_gpu_mem.rst.txt
new file mode 100644
index 00000000000..9b927eecb9e
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_gpu_mem.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_GPU_MEM `
+"""""""""""""""""""""""""""""""""""""""""""""
+
+      Proportion (in %) of available GPU memory to allocate to snLinK. 
+
+      * **Type**: :ref:`boolean `
+      * **Default**: 90
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_grid_batch_size.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_grid_batch_size.rst.txt
new file mode 100644
index 00000000000..fa2e48a3f77
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_grid_batch_size.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_GRID_BATCH_SIZE `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Maximum number of grid points per grid block for GauXC  
+
+      * **Type**: integer
+      * **Default**: 2048
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_integrator_kernel.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_integrator_kernel.rst.txt
new file mode 100644
index 00000000000..43b5ab9283d
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_integrator_kernel.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_INTEGRATOR_KERNEL `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Integrator execution kernel for snLinK  GauXC also has SHELLBATCHED, but it is incompatible with Psi4 due to not being yet implemented with sn-LinK.
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, INCORE
+      * **Default**: DEFAULT
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_ints_tolerance.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_ints_tolerance.rst.txt
new file mode 100644
index 00000000000..d23d0530bfb
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_ints_tolerance.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_INTS_TOLERANCE `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Screening criteria for integrals and intermediates in snLinK
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-11
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_load_balancer_kernel.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_load_balancer_kernel.rst.txt
new file mode 100644
index 00000000000..fa0ab05461c
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_load_balancer_kernel.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_LOAD_BALANCER_KERNEL `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Load Balancer kernel for snLinK 
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, REPLICATED, REPLICATED-PETITE, REPLICATED-FILLIN
+      * **Default**: DEFAULT
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_lwd_kernel.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_lwd_kernel.rst.txt
new file mode 100644
index 00000000000..9d0935b0494
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_lwd_kernel.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_LWD_KERNEL `
+"""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Integrator local work driver kernel for snLinK  GauXC also has SCHEME1-CUTLASS, but it is disabled in Psi4 for now due to compile-time issues and requiring very modern CUDA CCs (>=80)
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, REFERENCE, SCHEME1, SCHEME1-MAGMA
+      * **Default**: DEFAULT
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_mol_weights_kernel.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_mol_weights_kernel.rst.txt
new file mode 100644
index 00000000000..cf1b28a582f
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_mol_weights_kernel.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_MOL_WEIGHTS_KERNEL `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Molecular Weights kernel for snLinK 
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT
+      * **Default**: DEFAULT
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_pruning_scheme.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_pruning_scheme.rst.txt
new file mode 100644
index 00000000000..4879a21d087
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_pruning_scheme.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_PRUNING_SCHEME `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Pruning scheme for snLinK grids 
+
+      * **Type**: string
+      * **Possible Values**: ROBUST, TREUTLER, NONE
+      * **Default**: ROBUST
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_points.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_points.rst.txt
new file mode 100644
index 00000000000..753f75017e8
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_points.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_RADIAL_POINTS `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Number of radial points in snLinK grid.
+
+      * **Type**: integer
+      * **Default**: 70
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_scheme.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_scheme.rst.txt
new file mode 100644
index 00000000000..e3f717a43a0
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_radial_scheme.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_RADIAL_SCHEME `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Radial Scheme for snLinK grid. MURA is default here as it matches the GauXC default option
+
+      * **Type**: string
+      * **Possible Values**: MURA, TREUTLER, EM
+      * **Default**: MURA
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_reduction_kernel.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_reduction_kernel.rst.txt
new file mode 100644
index 00000000000..9cb804bb7c3
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_reduction_kernel.rst.txt
@@ -0,0 +1,9 @@
+:term:`SNLINK_REDUCTION_KERNEL `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Integrator reduction kernel for snLinK  GauXC also has NCCL, but it is incompatible with Psi4 due to requiring MPI.
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, BASICMPI
+      * **Default**: DEFAULT
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_spherical_points.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_spherical_points.rst.txt
new file mode 100644
index 00000000000..57615a5f52b
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_spherical_points.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_SPHERICAL_POINTS `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Number of spherical points in snLinK grid.
+
+      * **Type**: integer
+      * **Default**: 302
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_debug_grid.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_debug_grid.rst.txt
new file mode 100644
index 00000000000..51c63278070
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_debug_grid.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_USE_DEBUG_GRID `
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+      Overwrite sn-LinK grid options with debug grid matching GauXC's Ultrafine grid spec 
+
+      * **Type**: integer
+      * **Default**: false
+
diff --git a/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_gpu.rst.txt b/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_gpu.rst.txt
new file mode 100644
index 00000000000..2da3c594296
--- /dev/null
+++ b/sphinxman/master/_sources/autodir_options_c/scf__snlink_use_gpu.rst.txt
@@ -0,0 +1,8 @@
+:term:`SNLINK_USE_GPU `
+"""""""""""""""""""""""""""""""""""""""""""""
+
+      Use GPU for GauXC?
+
+      * **Type**: :ref:`boolean `
+      * **Default**: false
+
diff --git a/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt b/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt
index b323fd82d36..0596d351e13 100644
--- a/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt
+++ b/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt
@@ -298,7 +298,7 @@ Keywords by Alpha
       :ref:`apdx:GLOBALS` |w---w| What algorithm to use for the SCF computation. See Table :ref:`SCF Convergence & Algorithm ` for default algorithm for different calculation types.
 
       * **Type**: string
-      * **Possible Values**: DIRECT, DF, MEM\_DF, DISK\_DF, PK, OUT\_OF\_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK
+      * **Possible Values**: DIRECT, DF, MEM\_DF, DISK\_DF, PK, OUT\_OF\_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK, DFDIRJ+SNLINK
       * **Default**: PK
 
    SCREENING (GLOBALS)
@@ -2232,7 +2232,7 @@ Keywords by Alpha
       :ref:`apdx:CPHF` |w---w| SCF Type
 
       * **Type**: string
-      * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+LINK, DFDIRJ+COSX
+      * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+SNLINK, DFDIRJ+LINK, DFDIRJ+COSX
       * **Default**: DIRECT
 
    SOLVER_CONVERGENCE (CPHF)
@@ -6052,6 +6052,37 @@ Keywords by Alpha
       * **Type**: integer
       * **Default**: 50
 
+   SNLINK_INTS_TOLERANCE (SCF)
+      :ref:`apdx:SCF` |w---w| Screening criteria for integrals and intermediates in snLinK
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-11
+
+   SNLINK_RADIAL_POINTS (SCF)
+      :ref:`apdx:SCF` |w---w| Number of radial points in snLinK grid.
+
+      * **Type**: integer
+      * **Default**: 70
+
+   SNLINK_RADIAL_SCHEME (SCF)
+      :ref:`apdx:SCF` |w---w| Radial Scheme for snLinK grid. MURA is default here as it matches the GauXC default option
+
+      * **Type**: string
+      * **Possible Values**: MURA, TREUTLER, EM
+      * **Default**: MURA
+
+   SNLINK_SPHERICAL_POINTS (SCF)
+      :ref:`apdx:SCF` |w---w| Number of spherical points in snLinK grid.
+
+      * **Type**: integer
+      * **Default**: 302
+
+   SNLINK_USE_GPU (SCF)
+      :ref:`apdx:SCF` |w---w| Use GPU for GauXC?
+
+      * **Type**: :ref:`boolean `
+      * **Default**: false
+
    SAD_D_CONVERGENCE (SCF)
       :ref:`apdx:SCF` |w---w| Convergence criterion for SCF density in the SAD guess, analogous to |scf__d_convergence|.
 
@@ -7390,6 +7421,84 @@ Keywords by Alpha
       * **Type**: string
       * **Default**: ROBUST
 
+   SNLINK_BASIS_TOLERANCE (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Screening criteria for basis function values on snLinK grids 
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-10
+
+   SNLINK_DENSITY_TOLERANCE (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Screening criteria for shell-pair densities in snLinK 
+
+      * **Type**: :ref:`conv double `
+      * **Default**: 1.0e-10
+
+   SNLINK_FORCE_CARTESIAN (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Force snLinK to use cartesian coordinates 
+
+      * **Type**: :ref:`boolean `
+      * **Default**: false
+
+   SNLINK_GPU_MEM (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Proportion (in %) of available GPU memory to allocate to snLinK. 
+
+      * **Type**: :ref:`boolean `
+      * **Default**: 90
+
+   SNLINK_GRID_BATCH_SIZE (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Maximum number of grid points per grid block for GauXC  
+
+      * **Type**: integer
+      * **Default**: 2048
+
+   SNLINK_INTEGRATOR_KERNEL (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Integrator execution kernel for snLinK  GauXC also has SHELLBATCHED, but it is incompatible with Psi4 due to not being yet implemented with sn-LinK.
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, INCORE
+      * **Default**: DEFAULT
+
+   SNLINK_LOAD_BALANCER_KERNEL (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Load Balancer kernel for snLinK 
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, REPLICATED, REPLICATED-PETITE, REPLICATED-FILLIN
+      * **Default**: DEFAULT
+
+   SNLINK_LWD_KERNEL (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Integrator local work driver kernel for snLinK  GauXC also has SCHEME1-CUTLASS, but it is disabled in Psi4 for now due to compile-time issues and requiring very modern CUDA CCs (>=80)
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, REFERENCE, SCHEME1, SCHEME1-MAGMA
+      * **Default**: DEFAULT
+
+   SNLINK_MOL_WEIGHTS_KERNEL (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Molecular Weights kernel for snLinK 
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT
+      * **Default**: DEFAULT
+
+   SNLINK_PRUNING_SCHEME (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Pruning scheme for snLinK grids 
+
+      * **Type**: string
+      * **Possible Values**: ROBUST, TREUTLER, NONE
+      * **Default**: ROBUST
+
+   SNLINK_REDUCTION_KERNEL (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Integrator reduction kernel for snLinK  GauXC also has NCCL, but it is incompatible with Psi4 due to requiring MPI.
+
+      * **Type**: string
+      * **Possible Values**: DEFAULT, BASICMPI
+      * **Default**: DEFAULT
+
+   SNLINK_USE_DEBUG_GRID (SCF)
+      :ref:`apdx:SCF` **(Expert)** |w---w| Overwrite sn-LinK grid options with debug grid matching GauXC's Ultrafine grid spec 
+
+      * **Type**: integer
+      * **Default**: false
+
    DF_BASIS_SAD (SCF)
       :ref:`apdx:SCF` **(Expert)** |w---w| Density fitting basis used in SAD 
 
diff --git a/sphinxman/master/_sources/bibliography.rst.txt b/sphinxman/master/_sources/bibliography.rst.txt
index eabc5fd095c..548fb1b6b33 100644
--- a/sphinxman/master/_sources/bibliography.rst.txt
+++ b/sphinxman/master/_sources/bibliography.rst.txt
@@ -754,3 +754,17 @@ Bibliography
 .. not yet referenced   D. A. Matthews
 .. not yet referenced   *J. Chem. Theory Comput.* **16**, 1382 (2020).
 .. not yet referenced   https://doi.org/10.1021/acs.jctc.9b01205
+
+.. [Williams-Young:2023:234104]
+   "Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory"
+   D. B. Williams-Young and A. Asadchev and D. T. Popovici and D. Clark and J. Waldrop and T.L. Windus and E. F. Valeev and W. A. de Jong   
+   *J. Chem. Phys.* **158**, 234104 (2023).
+   https://doi.org/10.1063/5.0151070
+
+.. [Laqua:2020:1456]
+   "Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units"
+   H. Laqua and T. H. Thompson and J. Kussmann and C. Ochsenfeld
+   *J. Chem. Theory Comput.* **16**, 1456-1468 (2020)
+   https://doi.org/10.1021/acs.jctc.9b00860
+
+>>>>>>> Other build cleanups and documentation updates
diff --git a/sphinxman/master/_sources/scf.rst.txt b/sphinxman/master/_sources/scf.rst.txt
index bf627c97613..be6f6073eb1 100644
--- a/sphinxman/master/_sources/scf.rst.txt
+++ b/sphinxman/master/_sources/scf.rst.txt
@@ -736,8 +736,7 @@ are as follows:
 
 COSX
     An algorithm based on the semi-numerical "chain of spheres exchange" (COSX)
-    approach described in [Neese:2009:98]_. The coulomb term is computed with a
-    direct density-fitting algorithm. The COSX algorithm uses no I/O, scales
+    approach described in [Neese:2009:98]_. The COSX algorithm uses no I/O, scales
     well with system size, and requires minimal memory, making it ideal for
     large systems and multi-core CPUs. See :ref:`sec:scfcosx` for more information.
 LINK
@@ -748,6 +747,14 @@ LINK
     LINK implementation scales well with system size 
     while simultaneously providing a formally-exact computation of the 
     Exchange term. See :ref:`sec:scflink` for more information.
+SNLINK
+    An algorithm based on the "seminumerical Linear Exchange" (sn-LinK)
+    approach described in [Laqua:2020:1456]_, SNLINK is only available if |PSIfour|
+    is compiled with the GauXC library, described in [Williams-Young:2023:234104]_.
+    Algorithmically, SNLINK is very similar to COSX, differing primarily in screening of
+    the analytic 3-center integrals. In terms of implementation, SNLINK is more efficient, 
+    owing to more highly-optimized integral contraction kernels; and supports execution
+    on Graphics Processing Units (GPUs). See :ref:`sec:scfsnlink` for more information.
 
 In some cases the above algorithms have multiple implementations that return
 the same result, but are optimal under different molecules sizes and hardware
@@ -900,6 +907,57 @@ To control the LinK algorithm, here are the list of options provided.
   
   |scf__linK_ints_tolerance|: The integral screening tolerance used for sparsity-prep in the LinK algorithm. Defaults to the |scf__ints_tolerance| option.
 
+.. _`sec:scfsnlink`:
+
+Seminumerical Linear Exchange
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+Similar to the COSX algorithm provided by |PSIfour|, the seminumerical Linear Exchange (sn-LinK) algorithm, devised
+by Ochsenfeld in [Laqua:2020:1456]_, improves efficiency of the K construction process by
+decomposing computation of the ERI tensor into a series of contractions involving grid-computed basis
+function components and analytic 3-center integrals. As a "semi-numerical" Exchange construction method,
+sn-LinK is also comparable to the pseudospectral method of Friesner.
+
+sn-LinK and COSX have a number of significant differences in implementation details in |PSIfour|, however.
+First and foremost, the COSX implementation is contained within |PSIfour| itself, and is thus always available
+for execution. On the other hand, the sn-LinK implementation in |PSIfour| is tied to the GauXC standalone
+library discussed in [Williams-Young:2023:234104]_; thus, the |PSIfour|-GauXC interface must be built
+for sn-LinK to be used. Second, the GauXC sn-LinK interface is more
+efficient than the |PSIfour| COSX code on multiple levels. For CPU execution, GauXC's sn-LinK uses highly-optimized
+kernels for the contraction of the analytic integrals, whereas |PSIfour|'s COSX uses a less-optimized, more
+general contraction kernel. Additionally, GauXC's sn-LinK code supports execution on GPUs, allowing for
+GPU-enabled construction of the Exchange matrix, while |PSIfour|'s COSX does not. In general,
+sn-LinK will provide better runtime performance for hitting a desired accuracy
+threshold compared to |PSIfour|'s COSX. Third, some low-level implementation details differ between the two.  
+For example, |PSIfour|'s COSX uses a dual-grid scheme similar to that originally proposed by Neese, 
+converging the SCF on a small grid, then running a number of SCF iterations, 
+equal to the value set by the |scf__cosx_maxiter_final|, on a larger grid. 
+In contrast, sn-LinK only uses a single-grid scheme, simply converging the SCF on one grid. 
+As another example, while the COSX grid defaults are selected to emphasize speed over accuracy, 
+the defaults for sn-LinK are selected to achieve higher accuracy (~0.1 kcal/mol error for interaction/conformer energies).
+
+To control compilation and linking of the optional GauXC dependency required for the sn-LinK algorithm, 
+here are the list of compile-time options provided.
+  
+* :makevar:`ENABLE_gauxc`: Compile Psi4 with support for GauXC.
+
+* :makevar:`gauxc_DIR`: Location of the external GauXC install to compile Psi4 with, if using an external GauXC instance.
+
+* :makevar:`gauxc_ENABLE_GPU`: Enable GPU support for the Psi4-GauXC interface class. When building GauXC internally within Psi4, this keyword controls whether to enable GPU support on the internally-built GauXC instance. When using an external GauXC build, this keyword must align with the GPU capabilities of the external GauXC install.  
+
+To control the sn-LinK algorithm, here are the list of options provided.
+  
+  |scf__snlinK_radial_points|: Number of radial points to use for the sn-LinK grid. Defaults to 70. 
+
+  |scf__snlinK_spherical_points|: Number of spherical points to use for the sn-LinK grid. Defaults to 302.
+
+  |scf__snlinK_radial_scheme|: Radial quadrature scheme to use for the sn-LinK grid. Defaults to ``MURA``. Note that, although different from the more common Psi4 radial quadrature scheme of ``TREUTLER``, the default of ``MURA`` matches the default radial quadrature scheme used by GauXC.
+
+  |scf__snlinK_ints_tolerance|: The integral screening tolerance used in the sn-LinK algorithm. Defaults to the |scf__ints_tolerance| option.
+
+  |scf__snlinK_use_gpu|: Select whether to execute the sn-LinK algorithm on GPU or not. Setting this option to ``true`` will fail unless the Psi4-GauXC interface is compiled with GPU support.
+
+
 .. index::
     single: SOSCF
 
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    SCF Convergence & Algorithm for default algorithm for different calculation types.

    • Type: string

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    • Possible Values: DIRECT, DF, MEM_DF, DISK_DF, PK, OUT_OF_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK, DFDIRJ+SNLINK

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    +

    snLinK Algorithm

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    SAD Guess Algorithm

    @@ -1639,6 +1693,135 @@

    +

    Expert snLinK Algorithm

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    Expert SAD Guess Algorithm

    @@ -1969,6 +2152,14 @@

    table of contents

  • COSX_SPHERICAL_POINTS_INITIAL

    • +
  • snLinK Algorithm +
  • SAD Guess Algorithm
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  • Expert snLinK Algorithm +
  • Expert SAD Guess Algorithm

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    SCF_TYPE (CPHF)

    CPHF — SCF Type

    • Type: string

      • -

    • Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+LINK, DFDIRJ+COSX

      • +

    • Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS, INDEPENDENT, GTFOCK, DFDIRJ+SNLINK, DFDIRJ+LINK, DFDIRJ+COSX

    • Default: DIRECT

    SCF_TYPE (GLOBALS)

    GLOBALS — What algorithm to use for the SCF computation. See Table SCF Convergence & Algorithm for default algorithm for different calculation types.

    • Type: string

      • -

    • Possible Values: DIRECT, DF, MEM_DF, DISK_DF, PK, OUT_OF_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK

      • +

    • Possible Values: DIRECT, DF, MEM_DF, DISK_DF, PK, OUT_OF_CORE, CD, GTFOCK, DFDIRJ, DFDIRJ+COSX, DFDIRJ+LINK, DFDIRJ+SNLINK

    • Default: PK

    @@ -6907,6 +6907,115 @@

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  • Default: 0

    • +

    SCF (Expert) — Screening criteria for basis function values on snLinK grids

    + +
    +

    SCF (Expert) — Screening criteria for shell-pair densities in snLinK

    + +
    +

    SCF (Expert) — Force snLinK to use cartesian coordinates

    + +
    +

    SCF (Expert) — Proportion (in %) of available GPU memory to allocate to snLinK.

    + +
    +

    SCF (Expert) — Maximum number of grid points per grid block for GauXC

    + +
    +

    SCF (Expert) — Integrator execution kernel for snLinK GauXC also has SHELLBATCHED, but it is incompatible with Psi4 due to not being yet implemented with sn-LinK.

    + +
    +

    SCF — Screening criteria for integrals and intermediates in snLinK

    + +
    +

    SCF (Expert) — Load Balancer kernel for snLinK

    + +
    +

    SCF (Expert) — Integrator local work driver kernel for snLinK GauXC also has SCHEME1-CUTLASS, but it is disabled in Psi4 for now due to compile-time issues and requiring very modern CUDA CCs (>=80)

    + +
    +

    SCF (Expert) — Molecular Weights kernel for snLinK

    + +
    +

    SCF (Expert) — Pruning scheme for snLinK grids

    + +
    +

    SCF — Number of radial points in snLinK grid.

    + +
    +

    SCF — Radial Scheme for snLinK grid. MURA is default here as it matches the GauXC default option

    + +
    +

    SCF (Expert) — Integrator reduction kernel for snLinK GauXC also has NCCL, but it is incompatible with Psi4 due to requiring MPI.

    + +
    +

    SCF — Number of spherical points in snLinK grid.

    + +
    +

    SCF (Expert) — Overwrite sn-LinK grid options with debug grid matching GauXC’s Ultrafine grid spec

    + +
    +

    SCF — Use GPU for GauXC?

    + +
    SOCC (GLOBALS)

    GLOBALS — An array containing the number of singly-occupied orbitals per irrep (in Cotton order). The value of DOCC should also be set.

  • ConvergenceError +
    • +
  • coord() (psi4.core.GaussianShell method)
  • copy() (psi4.core.CIVector method) @@ -4658,6 +4660,8 @@

    G

  • get_schwarz_cutoff() (psi4.core.DFHelper method)
  • get_scratch_filename() (psi4.core.Wavefunction method) +
    • +
  • get_snLinK_max_am() (psi4.core.CompositeJK method)
  • get_space_size() (psi4.core.DFHelper method)
    • @@ -8458,8 +8462,6 @@

    S

  • set_color() (psi4.driver.p4util.InPsight method)
    • - - +
    +
    SNLINK

    An algorithm based on the “seminumerical Linear Exchange” (sn-LinK) +approach described in [Laqua:2020:1456], SNLINK is only available if PSI4 +is compiled with the GauXC library, described in [Williams-Young:2023:234104]. +Algorithmically, SNLINK is very similar to COSX, differing primarily in screening of +the analytic 3-center integrals. In terms of implementation, SNLINK is more efficient, +owing to more highly-optimized integral contraction kernels; and supports execution +on Graphics Processing Units (GPUs). See Seminumerical Linear Exchange for more information.

    +

    In some cases the above algorithms have multiple implementations that return the same result, but are optimal under different molecules sizes and hardware @@ -819,10 +826,10 @@

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    \[(PQ|RS) <= \sqrt{(PQ|PQ)(RS|RS)}\]
    -
    CSAM

    An extension of the Schwarz estimate that also screens over the long range 1/r operator, described in [Thompson:2017:144101].

    +
    CSAM

    An extension of the Schwarz estimate that also screens over the long range 1/r operator, described in [Thompson:2017:144101].

    DENSITY

    An extension of the Schwarz estimate that also screens over elements of the density matrix. -For the RHF case, described in [Haser:1989:104]

    +For the RHF case, described in [Haser:1989:104]

    @@ -830,7 +837,7 @@

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    \[DCON(PQ, RS) = max(4D_{PQ}, 4D_{RS}, D_{PR}, D_{PS}, D_{QR}, D_{QS})\]

    When using density-matrix based integral screening, it is useful to build the J and K matrices -incrementally, also described in [Haser:1989:104], using the difference in the density matrix between iterations, rather than the +incrementally, also described in [Haser:1989:104], using the difference in the density matrix between iterations, rather than the full density matrix. To turn on this option, set INCFOCK to true.

    We have added the automatic capability to use the extremely fast DF code for intermediate convergence of the orbitals, for SCF_TYPE @@ -849,7 +856,7 @@

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    SCF calculations. The reduction in ERI tensor rank also makes DF an appealing option for conventional SCF calculations, where the ERIs are stored in core or on disk. However, even when using DF, I/O becomes a significant bottleneck for systems of a sufficient size when performing conventional SCF calculations. In principle, though, DF approaches can be utilized in an integral-direct context, gaining the benefits of DF methods without suffering the -I/O bottlenecks that conventional DF methods will eventually run into. One such approach, outlined by Weigend in [Weigend:2002:4285], +I/O bottlenecks that conventional DF methods will eventually run into. One such approach, outlined by Weigend in [Weigend:2002:4285], is available for use in Psi4 for the separate construction of the Coulomb contribution to the Fock matrix. This implementation can be used alongside Psi4’s separate Exchange construction algorithms for composite Fock matrix construction by using the keyword DFDIRJ as the Coulomb construction algorithm when specifying SCF_TYPE to use a composite algorithm combination (DFDIRJ+K_alg in general, @@ -860,7 +867,7 @@

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    COSX Exchange

    -

    The semi-numerical COSX algorithm described in [Neese:2009:98] evaluates +

    The semi-numerical COSX algorithm described in [Neese:2009:98] evaluates two-electron ERIs analytically over one electron coordinate and numerically over the other electron coordinate, and belongs to the family of pseudospectral methods originally suggested by Friesner. In COSX, numerical integration is performed on standard @@ -897,13 +904,13 @@

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    are more amenable to screening. This option is disabled by default because of potential SCF convergence issues, particularly when using diffuse basis functions. The COSX_OVERLAP_FITTING keyword (defaults to true) reduces numerical -integration errors using the method described in [Izsak:2011:144105] and is +integration errors using the method described in [Izsak:2011:144105] and is always recommended.

    Linear Exchange

    Large SCF calculations can benefit from specialized screening procedures that further reduce the scaling of the ERI contribution to the Fock matrix. -LinK, the linear-scaling exchange method described in [Ochsenfeld:1998:1663], is available in Psi4 in conjunction with composite algorithms that build J (SCF_TYPE set to J_alg+LINK). +LinK, the linear-scaling exchange method described in [Ochsenfeld:1998:1663], is available in Psi4 in conjunction with composite algorithms that build J (SCF_TYPE set to J_alg+LINK). LinK achieves linear-scaling by exploiting shell pair sparsity in the density matrix and overlap sparsity between shell pairs. Specifically, LinK exploits the fact that the Exchange term requires only a linear-scaling number of significant elements through reformulating the shell quartet screening process to scale linearly with system size. @@ -914,6 +921,46 @@

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    LINK_INTS_TOLERANCE: The integral screening tolerance used for sparsity-prep in the LinK algorithm. Defaults to the INTS_TOLERANCE option.

    +
    +

    Seminumerical Linear Exchange

    +

    Similar to the COSX algorithm provided by PSI4, the seminumerical Linear Exchange (sn-LinK) algorithm, devised +by Ochsenfeld in [Laqua:2020:1456], improves efficiency of the K construction process by +decomposing computation of the ERI tensor into a series of contractions involving grid-computed basis +function components and analytic 3-center integrals. As a “semi-numerical” Exchange construction method, +sn-LinK is also comparable to the pseudospectral method of Friesner.

    +

    sn-LinK and COSX have a number of significant differences in implementation details in PSI4, however. +First and foremost, the COSX implementation is contained within PSI4 itself, and is thus always available +for execution. On the other hand, the sn-LinK implementation in PSI4 is tied to the GauXC standalone +library discussed in [Williams-Young:2023:234104]; thus, the PSI4-GauXC interface must be built +for sn-LinK to be used. Second, the GauXC sn-LinK interface is more +efficient than the PSI4 COSX code on multiple levels. For CPU execution, GauXC’s sn-LinK uses highly-optimized +kernels for the contraction of the analytic integrals, whereas PSI4’s COSX uses a less-optimized, more +general contraction kernel. Additionally, GauXC’s sn-LinK code supports execution on GPUs, allowing for +GPU-enabled construction of the Exchange matrix, while PSI4’s COSX does not. In general, +sn-LinK will provide better runtime performance for hitting a desired accuracy +threshold compared to PSI4’s COSX. Third, some low-level implementation details differ between the two. +For example, PSI4’s COSX uses a dual-grid scheme similar to that originally proposed by Neese, +converging the SCF on a small grid, then running a number of SCF iterations, +equal to the value set by the COSX_MAXITER_FINAL, on a larger grid. +In contrast, sn-LinK only uses a single-grid scheme, simply converging the SCF on one grid. +As another example, while the COSX grid defaults are selected to emphasize speed over accuracy, +the defaults for sn-LinK are selected to achieve higher accuracy (~0.1 kcal/mol error for interaction/conformer energies).

    +

    To control compilation and linking of the optional GauXC dependency required for the sn-LinK algorithm, +here are the list of compile-time options provided.

    +
      +

    • ENABLE_gauxc: Compile Psi4 with support for GauXC.

      • +

    • gauxc_DIR: Location of the external GauXC install to compile Psi4 with, if using an external GauXC instance.

      • +

    • gauxc_ENABLE_GPU: Enable GPU support for the Psi4-GauXC interface class. When building GauXC internally within Psi4, this keyword controls whether to enable GPU support on the internally-built GauXC instance. When using an external GauXC build, this keyword must align with the GPU capabilities of the external GauXC install.

      • +
    +

    To control the sn-LinK algorithm, here are the list of options provided.

    +
    +

    SNLINK_RADIAL_POINTS: Number of radial points to use for the sn-LinK grid. Defaults to 70.

    +

    SNLINK_SPHERICAL_POINTS: Number of spherical points to use for the sn-LinK grid. Defaults to 302.

    +

    SNLINK_RADIAL_SCHEME: Radial quadrature scheme to use for the sn-LinK grid. Defaults to MURA. Note that, although different from the more common Psi4 radial quadrature scheme of TREUTLER, the default of MURA matches the default radial quadrature scheme used by GauXC.

    +

    SNLINK_INTS_TOLERANCE: The integral screening tolerance used in the sn-LinK algorithm. Defaults to the INTS_TOLERANCE option.

    +

    SNLINK_USE_GPU: Select whether to execute the sn-LinK algorithm on GPU or not. Setting this option to true will fail unless the Psi4-GauXC interface is compiled with GPU support.

    +
    +

    Second-order Convergence

    Second-order convergence takes into account both the gradient and Hessian to @@ -996,8 +1043,8 @@

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    products are computed instead of the full Hessian. This algorithm is thus much more efficient than the Direct Inversion, but at present, it is only available for UHF \(\rightarrow\) UHF stability analysis. The capabilities of both algorithms are summarized below:

    - - +
    Stability analysis methods available in PSI4
    + @@ -1139,8 +1186,8 @@

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    Convergence and Algorithm Defaults

    -
    Stability analysis methods available in PSI4

    Algorithm

    REFERENCE
    - +
    SCF algorithm and convergence criteria defaults by calculation type [1]
    + @@ -1160,7 +1207,7 @@

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    - + @@ -1168,29 +1215,29 @@

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    - + - + - +
    SCF algorithm and convergence criteria defaults by calculation type [1]

    Ab Initio Method

    Calculation Type

    8

    8

    frequency [7]

    frequency [7]

    8

    8

    energy

    8

    8

    PK [3]

    PK [3]

    optimization

    10

    10

    frequency [7]

    frequency [7]

    10

    10

    CC property [2]

    CC property [2]

    10

    10
    - - +
    Post-SCF convergence criteria defaults by calculation type [4]
    + - - + + @@ -1203,11 +1250,11 @@

    Navigation

    - + - + @@ -1216,7 +1263,7 @@

    Navigation

    Footnotes

    Post-SCF convergence criteria defaults by calculation type [4]

    Ab Initio Method

    Calculation Type

    E_CONVERGENCE [5]

    R_CONVERGENCE [6]

    E_CONVERGENCE [5]

    R_CONVERGENCE [6]

    8

    frequency [7]

    frequency [7]

    8

    CC property [2]

    CC property [2]

    8