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     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 index 51c63278070..934dd07f175 100644 --- 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 @@ -3,6 +3,6 @@ Overwrite sn-LinK grid options with debug grid matching GauXC's Ultrafine grid spec - * **Type**: integer + * **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 31b07e93b75..f41e74b9527 100644 --- a/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt +++ b/sphinxman/master/_sources/autodoc_glossary_options_c.rst.txt @@ -7496,7 +7496,7 @@ Keywords by Alpha 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 + * **Type**: :ref:`boolean ` * **Default**: false DF_BASIS_SAD (SCF) diff --git a/sphinxman/master/_static/documentation_options.js b/sphinxman/master/_static/documentation_options.js index 5961c70f75f..823ff0de815 100644 --- a/sphinxman/master/_static/documentation_options.js +++ b/sphinxman/master/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: '80e4a4a', + VERSION: 'f437e07', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/sphinxman/master/adc.html b/sphinxman/master/adc.html index 193cc3e12ac..4d2b8a385cc 100644 --- a/sphinxman/master/adc.html +++ b/sphinxman/master/adc.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    get_psifile¶

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    Form full path and filename for psi scratch file.

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"cfour-xform-tol"]], "CFOUR_YFIELD": [[711, null], [1206, "cfour-yfield"]], "CFOUR_ZFIELD": [[712, null], [1206, "cfour-zfield"]], "CHEMPS2": [[1712, null]], "CHOLESKY": [[915, null], [1213, "cholesky"]], "CHOLESKY_TOLERANCE": [[916, null], [1072, null], [1213, "cholesky-tolerance"], [1219, "cholesky-tolerance"], [1231, "cholesky-tolerance"], [1486, null], [1771, "cholesky-tolerance"]], "CI: Configuration Interaction": [[1755, null]], "CIBLKS_PRINT": [[807, null], [1210, "ciblks-print"]], "CIVector": [[12, null]], "CIWavefunction": [[13, null]], "CI_DIIS": [[1173, null], [1222, "ci-diis"]], "CI_FILE_START": [[804, null], [1210, "ci-file-start"]], "CI_MAXITER": [[805, null], [1210, "ci-maxiter"], [1755, "ci-maxiter"]], "CI_NUM_THREADS": [[806, null], [1210, "ci-num-threads"]], "CI_TYPE": [[1107, null], [1221, "ci-type"]], "CMakeLists.txt": [[2, "cmakelists-txt"]], "COLLAPSE_SIZE": [[808, null], [1210, "collapse-size"]], "COLLAPSE_WITH_LAST": [[470, null], [1200, "collapse-with-last"]], "COLLAPSE_WITH_LAST_CC3": [[471, null], [1200, "collapse-with-last-cc3"]], "COMPLEX_TOLERANCE": [[472, null], [1200, "complex-tolerance"]], "COMPUTE_MP4_TRIPLES": [[1073, null], [1219, "compute-mp4-triples"], [1771, "compute-mp4-triples"]], "COMPUTE_TRIPLES": [[1074, null], [1219, "compute-triples"], [1771, "compute-triples"]], "COMPUT_S2": [[917, null], [1213, "comput-s2"]], "CONSECUTIVE_BACKSTEPS": [[1226, "consecutive-backsteps"], [1302, null]], "COOKBOOK": [[1713, null]], "CORE": [[1692, "core"], [1752, "core"]], "CORR_ANSATZ": [[1229, "corr-ansatz"], [1398, null]], "CORR_CCSD_T": [[1229, "corr-ccsd-t"], [1399, null]], "CORR_CHARGE": [[1229, "corr-charge"], [1400, null]], "CORR_MULTP": [[1229, "corr-multp"], [1401, null]], "CORR_WFN": [[1229, "corr-wfn"], [1402, null]], "COSX Algorithm": [[1231, "cosx-algorithm"]], "COSX Exchange": [[1838, "cosx-exchange"]], "COSX_BASIS_TOLERANCE": [[1231, "cosx-basis-tolerance"], [1487, null]], "COSX_DENSITY_TOLERANCE": [[1231, "cosx-density-tolerance"], [1488, null]], "COSX_INTS_TOLERANCE": [[1231, "cosx-ints-tolerance"], [1489, null]], "COSX_MAXITER_FINAL": [[1231, "cosx-maxiter-final"], [1490, null]], "COSX_OVERLAP_FITTING": [[1231, "cosx-overlap-fitting"], [1491, null]], "COSX_PRUNING_SCHEME": [[1231, "cosx-pruning-scheme"], [1492, null]], "COSX_RADIAL_POINTS_FINAL": [[1231, "cosx-radial-points-final"], [1493, null]], "COSX_RADIAL_POINTS_INITIAL": [[1231, "cosx-radial-points-initial"], [1494, null]], "COSX_SPHERICAL_POINTS_FINAL": [[1231, "cosx-spherical-points-final"], [1495, null]], "COSX_SPHERICAL_POINTS_INITIAL": [[1231, "cosx-spherical-points-initial"], [1496, null]], "COUPLED_INDUCTION": [[1230, "coupled-induction"], [1441, null], [1837, "coupled-induction"], [1837, "id13"]], "COUPLING": [[1229, "coupling"], [1403, null]], "COUPLING_TERMS": [[1229, "coupling-terms"], [1404, null]], "COVALENT_CONNECT": [[1226, "covalent-connect"], [1303, null]], "CPHF": [[1207, null]], "CPHF_MEM_SAFETY_FACTOR": [[714, null], [1207, "cphf-mem-safety-factor"]], "CPHF_R_CONVERGENCE": [[1029, null], [1218, "cphf-r-convergence"], [1230, "cphf-r-convergence"], [1442, null], [1837, "cphf-r-convergence"]], "CPHF_TASKS": [[715, null], [1207, "cphf-tasks"]], "CTest and pytest, PSIthon and PsiAPI": [[2, "ctest-and-pytest-psithon-and-psiapi"]], "CUBEPROP_BASIS_FUNCTIONS": [[1108, null], [1221, "cubeprop-basis-functions"], [1750, "cubeprop-basis-functions"]], "CUBEPROP_FILEPATH": [[1109, null], [1221, "cubeprop-filepath"], [1750, "cubeprop-filepath"]], "CUBEPROP_ISOCONTOUR_THRESHOLD": [[1110, null], [1221, "cubeprop-isocontour-threshold"]], "CUBEPROP_ORBITALS": [[1111, null], [1221, "cubeprop-orbitals"], [1750, "cubeprop-orbitals"]], "CUBEPROP_TASKS": [[1112, null], [1221, "cubeprop-tasks"], [1750, "id3"]], "CUBIC_BASIS_TOLERANCE": [[1030, null], [1113, null], [1218, "cubic-basis-tolerance"], [1221, "cubic-basis-tolerance"]], "CUBIC_BLOCK_MAX_POINTS": [[1031, null], [1114, null], [1218, "cubic-block-max-points"], [1221, "cubic-block-max-points"]], "CUBIC_GRID_OVERAGE": [[1032, null], [1115, null], [1218, "cubic-grid-overage"], [1221, "cubic-grid-overage"], [1750, "cubic-grid-overage"]], "CUBIC_GRID_SPACING": [[1033, null], [1116, null], [1218, "cubic-grid-spacing"], [1221, "cubic-grid-spacing"], [1750, "cubic-grid-spacing"]], "CUHF": [[14, null]], "CUSTOM_COORDS": [[1226, "custom-coords"], [1304, null]], "CUTOFF": [[918, null], [1213, "cutoff"], [1225, "cutoff"], [1249, null]], "CUTOFF_AMPS_PRINT": [[0, "cutoff-amps-print"], [1, "cutoff-amps-print"], [401, null], [1197, "cutoff-amps-print"]], "Calling compute_shell(int P, int Q)": [[1817, "calling-compute-shell-int-p-int-q"]], "Capabilities": [[1781, "capabilities"]], "Capabilities and Alternate Implementations": [[1739, null]], "Capabilities of PSI4, 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.": [[1739, "id18"]], "CdSalc": [[15, null]], "CdSalcList": [[16, null]], "Cfour for PSI4 Users": [[1743, "cfour-for-psifour-users"]], "Changes to External Potential Engines": [[1817, "changes-to-external-potential-engines"]], "CharacterTable": [[17, null]], "Charge-Transfer in SAPT": [[1837, "charge-transfer-in-sapt"]], "Citing PSI4": [[1781, "citing-psifour"]], "Class Inheritance Diagram": [[1827, "class-inheritance-diagram"], [1827, "id3"], [1827, "id6"]], "Classes": [[1827, "classes"], [1827, "id2"], [1827, "id5"]], "Clone from GitHub Repository": [[1737, "clone-from-github-repository"]], "Code style conventions": [[1747, null]], "Collect documentation snapshot": [[1788, "collect-documentation-snapshot"]], "Collect new authors": [[1788, "collect-new-authors"]], "Command Line Options": [[1767, "command-line-options"]], "Comments": [[1804, "comments"]], "Community Code of Conduct": [[1811, null]], "Comparison Functions": [[2, "comparison-functions"]], "Compiling and Installing from Source": [[1738, null]], "Complete Basis Set": [[1740, null]], "Completely new methods": [[1823, "completely-new-methods"]], "CompositeJK": [[18, null]], "Computations with Mid-bonds": [[1837, "computations-with-mid-bonds"]], "Conda Binary Distribution": [[1748, null]], "Conda Binary Package": [[1737, "conda-binary-package"]], "Configuration Interaction (CI)": [[1781, "configuration-interaction-ci"]], "Configuring and Installing PSI4 via Binary": [[1736, "configuring-and-installing-psifour-via-binary"]], "Configuring, Building, and Installing PSI4 via Source": [[1736, "configuring-building-and-installing-psifour-via-source"]], "Constrained Optimizations": [[1802, "constrained-optimizations"]], "Contents:": [[1777, null]], "Conventional (Non-OO) Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1798, "conventional-non-oo-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Convergence Control": [[1226, "convergence-control"]], "Convergence Control/Stabilization": [[1231, "convergence-control-stabilization"]], "Convergence Criteria": [[1802, "convergence-criteria"]], "Convergence Problems": [[1798, "convergence-problems"]], "Convergence Stabilization": [[1838, "convergence-stabilization"]], "Convergence and Algorithm Defaults": [[1838, "convergence-and-algorithm-defaults"]], "ConvergenceError": [[266, null]], "Coordinates": [[1833, "coordinates"]], "CorrelationFactor": [[19, null]], "CorrelationTable": [[20, null]], "Coupled Cluster (CC)": [[1781, "coupled-cluster-cc"]], "Coupled electron pair approximation": [[1771, "coupled-electron-pair-approximation"]], "Creating New Plugins": [[1808, null]], "Creating a Database": [[1835, null]], "Creating a New Plugin": [[1808, "creating-a-new-plugin"]], "Creating a New Plugin Using a Conda Pre-compiled Binary": [[1808, 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"Debugging and Profiling": [[1813, null]], "Declaring Options": [[1801, "declaring-options"]], "Decontracted Basis Sets": [[1730, "decontracted-basis-sets"]], "Defining a Method Alias": [[1834, null]], "Density Cumulant Theory (DCT)": [[1781, "density-cumulant-theory-dct"]], "Density Matrices": [[1210, "density-matrices"]], "Density Matrix Renormalization Group (DMRG)": [[1781, "density-matrix-renormalization-group-dmrg"]], "Density Screening": [[1817, "density-screening"]], "Density matrix renormalization group capabilities of PSI4 through CheMPS2": [[1746, "id1"]], "Density-fitted coupled cluster": [[1771, "density-fitted-coupled-cluster"]], "Deriv": [[61, null]], "DerivCalcType": [[62, null]], "Derivative Integrals": [[1817, "derivative-integrals"]], "Detailed Installation of PSI4": [[1748, "detailed-installation-of-psifour"]], "Detailed Installation of Miniconda": [[1748, "detailed-installation-of-miniconda"]], "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.": [[1742, "id15"]], "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.": [[1756, "id7"]], "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.": [[1771, "id13"]], "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.": [[1757, "id15"]], "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.": [[1798, "id73"]], "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.": [[1798, "id70"]], "Diagonalization Methods": [[1210, "diagonalization-methods"]], "DiagonalizeOrder": [[63, null]], "Difference F-SAPT Analysis": [[1770, "difference-f-sapt-analysis"]], "Dimension": [[64, null]], "Dimer coordinates": [[1802, "id25"]], "DipoleInt": [[65, null]], "DirectJK": [[66, null]], "DiskSOMCSCF": [[67, null]], "Dispersion": [[68, null]], "Dispersion Corrections": [[1757, "dispersion-corrections"]], "Dispersion-Corrected": [[1758, "dispersion-corrected"]], "Dispersion-Corrected functionals available in PSI4": [[1697, null], [1758, "id7"]], "Do final pass before release tag": [[1788, "do-final-pass-before-release-tag"]], "Documentation Structure": [[1764, "documentation-structure"]], "Double-Hybrid": [[1758, "double-hybrid"]], "Double-Hybrid functionals available in PSI4": [[1696, null], [1758, "id6"]], "E3_SCALE": [[923, null], [1213, "e3-scale"], 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"EXT_FORCE_BEND": [[1226, "ext-force-bend"], [1307, null]], "EXT_FORCE_CARTESIAN": [[1226, "ext-force-cartesian"], [1308, null]], "EXT_FORCE_DIHEDRAL": [[1226, "ext-force-dihedral"], [1309, null]], "EXT_FORCE_DISTANCE": [[1226, "ext-force-distance"], [1310, null]], "EXT_FORCE_OOFP": [[1226, "ext-force-oofp"], [1311, null]], "EX_ALLOW": [[819, null], [1210, "ex-allow"]], "EX_LEVEL": [[820, null], [1210, "ex-level"], [1755, "ex-level"]], "E_CONVERGENCE": [[439, null], [473, null], [737, null], [818, null], [924, null], [971, null], [1079, null], [1178, null], [1199, "e-convergence"], [1200, "e-convergence"], [1208, "e-convergence"], [1210, "e-convergence"], [1213, "e-convergence"], [1214, "e-convergence"], [1219, "e-convergence"], [1222, "e-convergence"], [1224, "e-convergence"], [1225, "e-convergence"], [1229, "e-convergence"], [1231, "e-convergence"], [1233, null], [1257, null], [1410, null], [1552, null], [1742, "e-convergence"], [1771, "e-convergence"], [1798, "e-convergence"], [1798, "id34"]], "Easier and more rapid development": [[1824, "easier-and-more-rapid-development"]], "Effective core potentials (ECPs)": [[1838, "effective-core-potentials-ecps"]], "ElectricFieldInt": [[71, null]], "ElectrostaticInt": [[72, null]], "Elementary Restart": [[1767, "elementary-restart"]], "Embarrassing Parallelism": [[1840, null]], "Empirical Dispersion Implementations": [[1759, "empirical-dispersion-implementations"]], "Empirical dispersion correction packages": [[1759, "id35"]], "EmpiricalDispersion": [[267, null]], "Environment Variables": [[1735, "environment-variables"], [1767, "environment-variables"]], "Environmental Effects": [[1231, "environmental-effects"]], "Evaluation of One-Electron Properties \u2014 oeprop()": [[1799, null]], "Examples": [[1843, "examples"]], "Excited State Coupled Cluster Calculations": [[1742, "excited-state-coupled-cluster-calculations"]], "Expert": [[1198, "expert"], [1199, "expert"], [1200, "expert"], [1201, "expert"], [1202, "expert"], [1203, "expert"], [1204, "expert"], [1205, "expert"], [1208, "expert"], [1209, "expert"], [1212, "expert"], [1216, "expert"], [1218, "expert"], [1219, "expert"], [1221, "expert"], [1222, "expert"], [1224, "expert"], [1225, "expert"], [1227, "expert"], [1229, "expert"]], "Expert Alternative Algorithms": [[1210, "expert-alternative-algorithms"]], "Expert COSX Algorithm": [[1231, "expert-cosx-algorithm"]], "Expert Convergence Control/Stabilization": [[1231, "expert-convergence-control-stabilization"]], "Expert DFSCF Algorithm": [[1231, "expert-dfscf-algorithm"]], "Expert DFT": [[1231, "expert-dft"]], "Expert DOI Grid Options": [[1214, "expert-doi-grid-options"]], "Expert Density Matrices": [[1210, "expert-density-matrices"]], "Expert Diagonalization Methods": [[1210, "expert-diagonalization-methods"]], "Expert Expert Options": [[1214, "expert-expert-options"]], "Expert File Handling": [[1210, "expert-file-handling"]], "Expert General Options": [[1210, "expert-general-options"]], "Expert General Wavefunction Info": [[1231, "expert-general-wavefunction-info"]], "Expert General-Order Coupled-Cluster": [[1210, "expert-general-order-coupled-cluster"]], "Expert General-Order Perturbation Theory": [[1210, "expert-general-order-perturbation-theory"]], "Expert Guess Vectors": [[1210, "expert-guess-vectors"]], "Expert Misc.": [[1231, "expert-misc"]], "Expert Parallel Runtime": [[1231, "expert-parallel-runtime"]], "Expert Psi4 Control of CFOUR": [[1206, "expert-psi4-control-of-cfour"]], "Expert Root Following": [[1210, "expert-root-following"]], "Expert SAD Guess Algorithm": [[1231, "expert-sad-guess-algorithm"]], "Expert SAPT(DFT)": [[1230, "expert-sapt-dft"]], "Expert SAPT(HF)": [[1230, "expert-sapt-hf"]], "Expert snLinK Algorithm": [[1231, "expert-snlink-algorithm"]], "Exposing C++ code to Python": [[1823, "exposing-c-code-to-python"]], "External API Objects": [[1768, null]], "External potentials and QM/MM": [[1838, "external-potentials-and-qm-mm"]], "ExternalPotential": [[73, null]], "Extra QCA Functions": [[2, "extra-qca-functions"]], "Extrapolation Schemes": [[1740, "extrapolation-schemes"]], "F-SAPT: A Representative Example": [[1770, "f-sapt-a-representative-example"]], "F/I-SAPT: Functional Group and/or Intramolecular SAPT": [[1770, null]], "FAIL_ON_MAXITER": [[1231, "fail-on-maxiter"], [1554, null]], "FAVG": [[1179, null], [1222, "favg"]], "FAVG_CCSD_T": [[1229, "favg-ccsd-t"], [1411, null]], "FAVG_START": [[1180, null], [1222, "favg-start"]], "FCHKWriter": [[74, null]], "FCI": [[821, null], [1210, "fci"], [1755, "fci"]], "FCI_STRINGS": [[822, null], [1210, "fci-strings"]], "FDDS_Dispersion": [[75, null]], "FD_PROJECT": [[1024, null], [1217, "fd-project"]], "FILTER_GUESS": [[823, null], [1210, "filter-guess"]], "FILTER_GUESS_DET1": [[824, null], [1210, "filter-guess-det1"]], "FILTER_GUESS_DET2": [[825, null], [1210, "filter-guess-det2"]], "FILTER_GUESS_SIGN": [[826, null], [1210, "filter-guess-sign"]], "FILTER_ZERO_DET": [[827, null], [1210, 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"fisapt-fsapt-ind-response"]], "FISAPT_FSAPT_IND_SCALE": [[1045, null], [1218, "fisapt-fsapt-ind-scale"]], "FISAPT_FSSAPT_FILEPATH": [[1046, null], [1218, "fisapt-fssapt-filepath"]], "FISAPT_LINK_ASSIGNMENT": [[1047, null], [1218, "fisapt-link-assignment"]], "FISAPT_LINK_ORTHO": [[1048, null], [1218, "fisapt-link-ortho"], [1770, "fisapt-link-ortho"]], "FISAPT_LINK_SELECTION": [[1049, null], [1218, "fisapt-link-selection"]], "FISAPT_MANUAL_LINKS": [[1050, null], [1218, "fisapt-manual-links"]], "FISAPT_MEM_SAFETY_FACTOR": [[1051, null], [1218, "fisapt-mem-safety-factor"]], "FISAPT_PLOT_FILEPATH": [[1052, null], [1218, "fisapt-plot-filepath"]], "FLEXIBLE_G_CONVERGENCE": [[1226, "flexible-g-convergence"], [1312, null]], "FNOCC": [[1219, null], [1680, null]], "FNOCC: Frozen natural orbitals for CCSD(T), QCISD(T), CEPA, and MP4": [[1771, null]], "FOLLOW_ROOT": [[828, null], [1181, null], [1210, "follow-root"], [1222, "follow-root"], [1229, "follow-root"], [1412, null]], "FOLLOW_STEP_INCREMENT": [[1231, "follow-step-increment"], [1555, null]], "FOLLOW_STEP_SCALE": [[1231, "follow-step-scale"], [1556, null]], "FOLLOW_VECTOR": [[829, null], [1210, "follow-vector"]], "FORCE_RESTART": [[440, null], [1199, "force-restart"]], "FORCE_TWOCON": [[1182, null], [1222, "force-twocon"]], "FRAC_DIIS": [[1231, "frac-diis"], [1557, null]], "FRAC_LOAD": [[1231, "frac-load"], [1558, null]], "FRAC_OCC": [[1231, "frac-occ"], [1559, null]], "FRAC_RENORMALIZE": [[1231, "frac-renormalize"], [1560, null]], "FRAC_START": [[1231, "frac-start"], [1561, null]], "FRAC_VAL": [[1231, "frac-val"], [1562, null]], "FRAG_MODE": [[1226, "frag-mode"], [1313, null]], "FRAG_REF_ATOMS": [[1226, "frag-ref-atoms"], [1314, null]], "FREEZE_ALL_DIHEDRALS": [[1226, "freeze-all-dihedrals"], [1315, null]], "FREEZE_CORE": [[1125, null], [1221, "freeze-core"], [1230, "freeze-core"], [1454, null], [1771, "freeze-core"], [1837, "freeze-core"], [1837, "id24"]], "FREEZE_CORE_POLICY": [[1126, null], [1221, "freeze-core-policy"]], "FREEZE_INTERFRAG": [[1226, "freeze-interfrag"], [1316, null]], "FREEZE_INTRAFRAG": [[1226, "freeze-intrafrag"], [1317, null]], "FROZEN_BEND": [[1226, "frozen-bend"], [1318, null]], "FROZEN_CARTESIAN": [[1226, "frozen-cartesian"], [1319, null]], "FROZEN_DIHEDRAL": [[1226, "frozen-dihedral"], [1320, null]], "FROZEN_DISTANCE": [[1226, "frozen-distance"], [1321, null]], "FROZEN_DOCC": [[1127, null], [1221, "frozen-docc"], [1755, "frozen-docc"]], "FROZEN_OOFP": [[1226, "frozen-oofp"], [1322, null]], "FROZEN_UOCC": [[1128, null], [1221, "frozen-uocc"], [1755, "frozen-uocc"]], "FULL_HESS_EVERY": [[1226, "full-hess-every"], [1323, null], [1802, "full-hess-every"]], "FULL_MATRIX": [[477, null], [1200, "full-matrix"]], "F_CUT": [[972, null], [1214, "f-cut"]], "File Formats": [[2, "file-formats"]], "File Handling": [[1210, "file-handling"]], "Files in a Plugin Directory": [[1808, "files-in-a-plugin-directory"]], "Finalize release": [[1788, "finalize-release"]], "Find-the-code Quiz": [[1737, "find-the-code-quiz"]], "FittedSlaterCorrelationFactor": [[77, null]], "FittingMetric": [[78, null]], "Fork from GitHub Repository": [[1737, "fork-from-github-repository"]], "Fractional Occupation UHF/UKS": [[1231, "fractional-occupation-uhf-uks"]], "Fractional Particle Curves": [[1757, "fractional-particle-curves"]], "Fragment Library": [[1782, "fragment-library"]], "Fragment/Internal Coordinate Control": [[1226, "fragment-internal-coordinate-control"]], "FragmentType": [[79, null]], "Frozen natural orbitals (FNO)": [[1771, "frozen-natural-orbitals-fno"]], "Function Intercalls": [[1779, null]], "Functional": [[80, null]], "Functional Selection": [[1757, "functional-selection"]], "Functionality": [[1743, "functionality"]], "Functions": [[1772, "functions"], [1827, "functions"], [1827, "id1"], [1827, "id4"]], "Further keywords for ddx": [[1754, "further-keywords-for-ddx"]], "GAUGE": [[402, null], [414, null], [539, null], [1197, "gauge"], [1198, "gauge"], [1203, "gauge"], [1742, "gauge"]], "GCP": [[1718, null]], "GDMA": [[1220, null], [1681, null], [1719, null]], "GDMA_LIMIT": [[1097, null], [1220, "gdma-limit"], [1775, "gdma-limit"]], "GDMA_MULTIPOLE_UNITS": [[1098, null], [1220, "gdma-multipole-units"], [1775, "gdma-multipole-units"]], "GDMA_ORIGIN": [[1099, null], [1220, "gdma-origin"], [1775, "gdma-origin"]], "GDMA_RADIUS": [[1100, null], [1220, "gdma-radius"], [1775, "gdma-radius"]], "GDMA_SWITCH": [[1101, null], [1220, "gdma-switch"], [1775, "gdma-switch"]], "GEOM_MAXITER": [[1226, "geom-maxiter"], [1325, null], [1802, "geom-maxiter"]], "GGA": [[1758, "gga"]], "GGA functionals available in PSI4": [[1699, null], [1758, "id2"]], "GLOBALS": [[1221, null]], "GPU_DFCC": [[1720, null]], "GRADIENT_WRITE": [[1025, null], [1217, "gradient-write"]], "GUESS": [[1231, "guess"], [1563, null]], "GUESS_MIX": [[1231, "guess-mix"], [1564, null]], "GUESS_PERSIST": [[1231, "guess-persist"], [1565, null]], "GUESS_R_CONVERGENCE": [[739, null], [1208, "guess-r-convergence"]], "GUESS_VECTOR": [[830, null], [1210, "guess-vector"]], "G_CONVERGENCE": [[1226, "g-convergence"], [1324, null], [1802, "g-convergence"]], "Gaussian": [[322, null]], "GaussianShell": [[81, null]], "GaussianType": [[82, null]], "General": [[1197, "general"], [1198, "general"], [1199, "general"], [1200, "general"], [1201, "general"], [1202, "general"], [1203, "general"], [1204, "general"], [1205, "general"], [1207, "general"], [1208, "general"], [1209, "general"], [1211, "general"], [1212, "general"], [1213, "general"], [1215, "general"], [1216, "general"], [1217, "general"], [1218, "general"], [1219, "general"], [1220, "general"], [1221, "general"], [1222, "general"], [1223, "general"], [1224, "general"], [1225, "general"], [1227, "general"], [1228, "general"], [1229, "general"], [1232, "general"]], "General Options": [[1210, "general-options"], [1214, "general-options"]], "General Wavefunction Info": [[1231, "general-wavefunction-info"]], "General layout of the core: where new C++ code should live": [[1823, null]], "General-Order Coupled-Cluster": [[1210, "general-order-coupled-cluster"]], "General-Order Perturbation Theory": [[1210, "general-order-perturbation-theory"]], "Generate download page for psicode.org": [[1788, "generate-download-page-for-psicode-org"]], "Generation of Cube Files \u2014 cubeprop()": [[1750, null]], "Geometry Optimization": [[1802, null]], "Geometry Optimization and Vibrational Frequency Analysis": [[1844, "geometry-optimization-and-vibrational-frequency-analysis"]], "Geometry Optimization \u2014 optimize() and gradient()": [[1800, null]], "GeometryUnits": [[83, null]], "Ghost Atoms": [[1833, "ghost-atoms"]], "Git, Versioning": [[1786, null]], "Gn theory": [[1771, "gn-theory"]], "Grid Selection": [[1757, "grid-selection"]], "Guess Vectors": [[1210, "guess-vectors"]], "H0_BLOCKSIZE": [[833, null], [1210, "h0-blocksize"]], "H0_BLOCK_COUPLING": [[831, null], [1210, "h0-block-coupling"]], "H0_BLOCK_COUPLING_SIZE": [[832, null], [1210, "h0-block-coupling-size"]], "H0_GUESS_SIZE": [[834, null], [1210, "h0-guess-size"]], "HBC6": [[1692, null], [1752, "hbc6"]], "HD_AVG": [[835, null], [1210, "hd-avg"]], "HD_OTF": [[836, null], [1210, "hd-otf"]], "HEFF4": [[1229, "heff4"], [1413, null]], "HEFF_PRINT": [[1229, "heff-print"], [1414, null]], "HESSIAN_WRITE": [[1026, null], [1217, "hessian-write"]], "HESS_TYPE": [[926, null], [1213, "hess-type"], [1798, "hess-type"]], "HESS_UPDATE": [[1226, "hess-update"], [1329, null]], "HESS_UPDATE_LIMIT": [[1226, "hess-update-limit"], [1330, null]], "HESS_UPDATE_LIMIT_MAX": [[1226, "hess-update-limit-max"], [1331, null]], "HESS_UPDATE_LIMIT_SCALE": [[1226, "hess-update-limit-scale"], [1332, null]], "HESS_UPDATE_USE_LAST": [[1226, "hess-update-use-last"], [1333, null]], "HF": [[84, null]], "HF: Hartree\u2013Fock Theory": [[1838, null]], "HSG": [[1692, "hsg"], [1752, "hsg"]], "HTBH": [[1692, "htbh"], [1752, "htbh"]], "HTR40": [[1692, "htr40"], [1752, "htr40"]], "H_BOND_CONNECT": [[1226, "h-bond-connect"], [1326, null]], "H_GUESS_EVERY": [[1226, "h-guess-every"], [1327, null]], "H_UPDATE_DEN_TOL": [[1226, "h-update-den-tol"], [1328, null]], "Handling Options in Driver": [[1801, "handling-options-in-driver"]], "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()": [[1772, null]], "Header": [[1820, "header"]], "Hessian": [[1802, "hessian"]], "Hessian Update": [[1226, "hessian-update"]], "Higher-Order Exchange Terms without Single-Exchange Approximation": [[1837, "higher-order-exchange-terms-without-single-exchange-approximation"]], "Higher-Order SAPT": [[1837, "higher-order-sapt"]], "How and when to not apply code styling to your contributions": [[1747, "how-and-when-to-not-apply-code-styling-to-your-contributions"]], "How do I retain specific Psi4 scratch files": [[1738, "how-do-i-retain-specific-psi4-scratch-files"]], "How to Ignore the Bots": [[1822, "how-to-ignore-the-bots"]], "How to build and install Psi4, the compact version": [[1738, "how-to-build-and-install-psi4-the-compact-version"]], "How to build, test, and install Psi4, in detail": [[1738, "how-to-build-test-and-install-psi4-in-detail"]], "How to bump a version": [[1786, "how-to-bump-a-version"]], "How to call BLAS & LAPACK in PSI4": [[1810, "how-to-call-blas-lapack-in-psifour"]], "How to choose the compilation directory, {objdir}": [[1738, "how-to-choose-the-compilation-directory-objdir"]], "How to compile for debugging": [[1738, "how-to-compile-for-debugging"]], "How to configure BLAS/LAPACK for building Psi4": [[1738, "how-to-configure-blas-lapack-for-building-psi4"]], "How to configure C++ and C compilers for building Psi4": [[1738, "how-to-configure-c-and-c-compilers-for-building-psi4"]], "How to configure CPPE for building Psi4": [[1749, "how-to-configure-cppe-for-building-psi4"]], "How to configure CheMPS2 for building Psi4": [[1746, "how-to-configure-chemps2-for-building-psi4"]], "How to configure Fortran compilers for building Psi4": [[1738, "how-to-configure-fortran-compilers-for-building-psi4"]], "How to configure LibECPInt for building Psi4": [[1765, "how-to-configure-libecpint-for-building-psi4"]], "How to configure Libint for building Psi4": [[1783, "how-to-configure-libint-for-building-psi4"]], "How to configure Libxc for building Psi4": [[1784, "how-to-configure-libxc-for-building-psi4"]], "How to configure PCMSolver for building Psi4": [[1803, "how-to-configure-pcmsolver-for-building-psi4"]], "How to configure Python for building Psi4": [[1738, "how-to-configure-python-for-building-psi4"]], "How to configure a Psi4 build on Cray": [[1738, "how-to-configure-a-psi4-build-on-cray"]], "How to configure adcc for building Psi4": [[1, "how-to-configure-adcc-for-building-psi4"]], "How to configure code to use high angular momentum basis sets": [[1738, "how-to-configure-code-to-use-high-angular-momentum-basis-sets"]], "How to configure ddx for building Psi4": [[1754, "how-to-configure-ddx-for-building-psi4"]], "How to configure dkh for building Psi4": [[1762, "how-to-configure-dkh-for-building-psi4"]], "How to configure gau2gridfor building Psi4": [[1773, "how-to-configure-gau2gridfor-building-psi4"]], "How to configure gdma for building Psi4": [[1775, "how-to-configure-gdma-for-building-psi4"]], "How to configure libefp for building Psi4": [[1782, "how-to-configure-libefp-for-building-psi4"]], "How to configure paths for PsiAPI": [[1738, "how-to-configure-paths-for-psiapi"]], "How to configure simint for building Psi4": [[1839, "how-to-configure-simint-for-building-psi4"]], "How to create and remove an annotated Git tag on a remote": [[1786, "how-to-create-and-remove-an-annotated-git-tag-on-a-remote"]], "How to do GitHub issue management and code review": [[1786, "how-to-do-github-issue-management-and-code-review"]], "How to find tests without output.ref": [[1786, "how-to-find-tests-without-output-ref"]], "How to find the Psi4 module from the executable and vice versa": [[1738, "how-to-find-the-psi4-module-from-the-executable-and-vice-versa"]], "How to fix \u201cPsi4 undefined\u201d version": [[1786, "how-to-fix-psi4-undefined-version"]], "How to fix \u201ccannot import name \u2018core\u2019 from {top-level-psi4-dir}": [[1786, "how-to-fix-cannot-import-name-core-from-top-level-psi4-dir"]], "How to fix \u201cplugin needed to handle lto object\u201d when building CheMPS2": [[1746, "how-to-fix-plugin-needed-to-handle-lto-object-when-building-chemps2"]], "How to fix \u201cundefined symbol: _Py_FalseStruct\u201d": [[1738, "how-to-fix-undefined-symbol-py-falsestruct"]], "How to get a Psi4 logo file": [[1738, "how-to-get-a-psi4-logo-file"]], "How to get high angular momentum integrals from conda": [[1738, "how-to-get-high-angular-momentum-integrals-from-conda"]], "How to handle \u201cruntime library may be hidden\u201d when building with Anaconda Python": [[1738, "how-to-handle-runtime-library-may-be-hidden-when-building-with-anaconda-python"]], "How to highlight git merge conflicts in vi": [[1738, "how-to-highlight-git-merge-conflicts-in-vi"]], "How to impose code style through Git hooks": [[1747, "how-to-impose-code-style-through-git-hooks"]], "How to impose code style through your editor": [[1747, "how-to-impose-code-style-through-your-editor"]], "How to install a Psi4 binary into an Ana/Miniconda distribution": [[1748, "how-to-install-a-psi4-binary-into-an-ana-miniconda-distribution"]], "How to install a Psi4 binary with the Psi4conda installer, command-line": [[1748, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-command-line"]], "How to install a Psi4 binary with the Psi4conda installer, download site": [[1748, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site"]], "How to install elsewhere than /usr/local/psi4": [[1738, "how-to-install-elsewhere-than-usr-local-psi4"]], "How to integrate an Add-On into build, testing, and docs": [[1785, "how-to-integrate-an-add-on-into-build-testing-and-docs"]], "How to locate non-ascii characters in the codebase": [[1786, "how-to-locate-non-ascii-characters-in-the-codebase"]], "How to name keywords in psi4/src/read_options.cc": [[1785, "how-to-name-keywords-in-psi4-src-read-options-cc"]], "How to name orbital bases (e.g., AO & SO)": [[1810, "how-to-name-orbital-bases-e-g-ao-so"]], "How to name orbital dimensions": [[1810, "how-to-name-orbital-dimensions"]], "How to name orbital spaces (e.g., docc)": [[1810, "how-to-name-orbital-spaces-e-g-docc"]], "How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew": [[1738, "how-to-obtain-c-and-c-compilers-for-mac-without-fink-macports-or-homebrew"]], "How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}": [[1737, "how-to-obtain-psi4-start-with-find-the-code-quiz-end-in-top-level-psi4-dir"]], "How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew": [[1738, "how-to-obtain-a-fortran-compiler-for-mac-without-fink-macports-or-homebrew"]], "How to refer to Psi4": [[1738, "how-to-refer-to-psi4"]], "How to run Psi4 as Python module after compilation": [[1738, "how-to-run-psi4-as-python-module-after-compilation"]], "How to run Psi4 as executable after compilation": [[1738, "how-to-run-psi4-as-executable-after-compilation"]], "How to run Psi4 as executable after compilation using driver from source": [[1738, "how-to-run-psi4-as-executable-after-compilation-using-driver-from-source"]], "How to run Psi4 as executable or Python module from conda installation": [[1738, "how-to-run-psi4-as-executable-or-python-module-from-conda-installation"]], "How to run a minute\u2019s worth of tests": [[1738, "how-to-run-a-minute-s-worth-of-tests"]], "How to run a subset of tests": [[1738, "how-to-run-a-subset-of-tests"]], "How to run code-style tools clang-format and yapf manually": [[1747, "how-to-run-code-style-tools-clang-format-and-yapf-manually"]], "How to satisfy the GCC >= 4.9 requirement on Linux without updating the OS": [[1738, "how-to-satisfy-the-gcc-4-9-requirement-on-linux-without-updating-the-os"]], "How to save configuration settings for a future compilation": [[1738, "how-to-save-configuration-settings-for-a-future-compilation"]], "How to see CTest testing errors": [[1738, "how-to-see-ctest-testing-errors"]], "How to see the actual compiling commands (or errors) with cmake": [[1738, "how-to-see-the-actual-compiling-commands-or-errors-with-cmake"]], "How to see what build configuration options are available": [[1738, "how-to-see-what-build-configuration-options-are-available"]], "How to set up the scratch directory": [[1738, "how-to-set-up-the-scratch-directory"]], "How to solve ModuleNotFoundError: No module named 'psi4'": [[1738, "how-to-solve-modulenotfounderror-no-module-named-psi4"]], "How to test a Psi4 installation": [[1738, "how-to-test-a-psi4-installation"]], "How to update a Psi4 binary": [[1748, "how-to-update-a-psi4-binary"]], "How to update and rebuild Psi4": [[1738, "how-to-update-and-rebuild-psi4"]], "How to use Psi4 within a PBS queue": [[1738, "how-to-use-psi4-within-a-pbs-queue"]], "How to use a local Add-On repository in the Psi4 build": [[1738, "how-to-use-a-local-add-on-repository-in-the-psi4-build"]], "How to use an Add-On\u2019s name in directory structure, build, and distribution": [[1785, "how-to-use-an-add-on-s-name-in-directory-structure-build-and-distribution"]], "How to use conda to compile Psi4 faster and easier": [[1748, "how-to-use-conda-to-compile-psi4-faster-and-easier"]], "How to use conda to get a Psi4 development environment": [[1738, "how-to-use-conda-to-get-a-psi4-development-environment"]], "How to use gdb and lldb with Psi4": [[1738, "how-to-use-gdb-and-lldb-with-psi4"]], "How to use logging in Psi4": [[1738, "how-to-use-logging-in-psi4"]], "How to use low-level BLAS/LAPACK with psi4.core.Matrix": [[1810, "how-to-use-low-level-blas-lapack-with-psi4-core-matrix"]], "Hybrid": [[1758, "hybrid"]], "Hybrid functionals available in PSI4": [[1700, null], [1758, "id5"]], "I-SAPT: A Representative Example": [[1770, "i-sapt-a-representative-example"]], "I. Basic Input Structure": [[1828, "I.-Basic-Input-Structure"]], "ICORE": [[837, null], [1210, "icore"], [1755, "icore"]], "IDAMAX": [[85, null]], "II. Running a Basic Hartree-Fock Calculation": [[1828, "II.-Running-a-Basic-Hartree-Fock-Calculation"]], "III. Geometry Optimization and Vibrational Frequency Analysis": [[1828, "III.-Geometry-Optimization-and-Vibrational-Frequency-Analysis"]], "INCFOCK": [[1231, "incfock"], [1566, null]], "INCFOCK_CONVERGENCE": [[1231, "incfock-convergence"], [1567, null]], "INCFOCK_FULL_FOCK_EVERY": [[1231, "incfock-full-fock-every"], [1568, null]], "INDUCED_CONVERGENCE": [[1228, "induced-convergence"], [1389, null], [1749, "induced-convergence"]], "INTCOS_GENERATE_EXIT": [[1226, "intcos-generate-exit"], [1334, null]], "INTEGRAL_CUTOFF": [[927, null], [1213, "integral-cutoff"]], "INTEGRAL_PACKAGE": [[1129, null], [1221, "integral-package"]], "INTERFRAGMENT_CONNECT": [[1226, "interfragment-connect"], [1341, null]], "INTERFRAG_COLLINEAR_TOL": [[1226, "interfrag-collinear-tol"], [1335, null]], "INTERFRAG_COORDS": [[1226, "interfrag-coords"], [1336, null]], "INTERFRAG_DIST_INV": [[1226, "interfrag-dist-inv"], [1337, null]], "INTERFRAG_HESS": [[1226, "interfrag-hess"], [1338, null]], "INTERFRAG_MODE": [[1226, "interfrag-mode"], [1339, null]], "INTERFRAG_STEP_LIMIT": [[1226, "interfrag-step-limit"], [1340, null]], "INTERNAL_ROTATIONS": [[1183, null], [1222, "internal-rotations"]], "INTRAFRAG_HESS": [[1226, "intrafrag-hess"], [1342, null]], "INTRAFRAG_STEP_LIMIT": [[1226, "intrafrag-step-limit"], [1343, null]], "INTRAFRAG_STEP_LIMIT_MAX": [[1226, "intrafrag-step-limit-max"], [1344, null]], "INTRAFRAG_STEP_LIMIT_MIN": [[1226, "intrafrag-step-limit-min"], [1345, null]], "INTS_TOLERANCE": [[415, null], [740, null], [905, null], [1053, null], [1198, "ints-tolerance"], [1208, "ints-tolerance"], [1212, "ints-tolerance"], [1218, "ints-tolerance"], [1224, "ints-tolerance"], [1230, "ints-tolerance"], [1231, "ints-tolerance"], [1234, null], [1455, null], [1569, null], [1837, "ints-tolerance"], [1837, "id26"]], "IO": [[86, null]], "IOManager": [[87, null]], "IP Fitting": [[1757, "ip-fitting"]], "IP_POLES": [[1225, "ip-poles"], [1264, null]], "IRC_DIRECTION": [[1226, "irc-direction"], [1346, null]], "IRC_POINTS": [[1226, "irc-points"], [1347, null]], "IRC_STEP_SIZE": [[1226, "irc-step-size"], [1348, null]], "ISOTROPIC_POL": [[1228, "isotropic-pol"], [1390, null], [1749, "isotropic-pol"]], "ISTOP": [[838, null], [1210, "istop"]], "IV. Analysis of Intermolecular Interactions": [[1828, "IV.-Analysis-of-Intermolecular-Interactions"]], "Important BLAS Routines": [[1810, "important-blas-routines"]], "Important Lapack Routines": [[1810, "important-lapack-routines"]], "Important User Changes from cpp-optking": [[1802, "important-user-changes-from-cpp-optking"]], "InPsight": [[323, null]], "Incorporating code into PSI4": [[1824, "incorporating-code-into-psifour"]], "Initial Guess": [[1838, "initial-guess"]], "Initialize release branch": [[1788, "initialize-release-branch"]], "Input": [[1762, "input"], [1775, "input"]], "Inputting effective core potentials (ECPs)": [[1730, "inputting-effective-core-potentials-ecps"]], "Installation": [[1, "installation"], [1743, "installation"], [1746, "installation"], [1749, "installation"], [1754, "installation"], [1759, "installation"], [1762, "installation"], [1765, "installation"], [1773, "installation"], [1774, "installation"], [1775, "installation"], [1782, "installation"], [1783, "installation"], [1784, "installation"], [1792, "installation"], [1803, "installation"], [1805, "installation"], [1806, "installation"], [1807, "installation"], [1839, "installation"]], "Installation and Runtime Configuration": [[1767, null]], "Installing BrianQC": [[1735, "installing-brianqc"]], "Installing Sphinx": [[1764, "installing-sphinx"]], "Instantiating integral objects": [[1817, "instantiating-integral-objects"]], "IntVector": [[88, null]], "Integral consuming technologies": [[1823, "integral-consuming-technologies"]], "Integral-Direct Density-Fitted Coulomb Construction": [[1838, "integral-direct-density-fitted-coulomb-construction"]], "IntegralFactory": [[89, null]], "IntegralTransform": [[90, null]], "Integrals in PSI4": [[1817, null]], "Integrating New Features into PSI4": [[1815, null]], "Interface Details": [[1792, "interface-details"]], "Interface to CFOUR by J. Stanton & J. Gauss": [[1743, null]], "Interface to CPPE by M. Scheurer": [[1749, null]], "Interface to CheMPS2 by S. Wouters": [[1746, null]], "Interface to DFTD3 by S. Grimme": [[1759, null]], "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess": [[1762, null]], "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()": [[1775, null]], "Interface to GeomeTRIC": [[1802, "interface-to-geometric"]], "Interface to LIBEFP by I. Kaliman": [[1782, null]], "Interface to LibECPInt by R. Shaw": [[1765, null]], "Interface to Libint by E. Valeev": [[1783, null]], "Interface to Libxc by M. A. L. Marques": [[1784, null]], "Interface to MRCC by M. K\u00e1llay": [[1792, null]], "Interface to Molden \u2014 molden()": [[1791, null]], "Interface to NumPy": [[1797, null]], "Interface to PCMSolver by R. Di Remigio": [[1803, null]], "Interface to SIMINT by B. Pritchard": [[1839, null]], "Interface to adcc": [[0, "interface-to-adcc"]], "Interface to adcc by M. F. Herbst and M. Scheurer": [[1, null]], "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst": [[1754, null]], "Interface to gCP by S. Grimme": [[1774, null]], "Interface to gau2grid by D. G. A. Smith": [[1773, null]], "Interface to programs through FCHK files \u2014 fchk()": [[1769, null]], "Interface to the BrianQC GPU module by the BrianQC team": [[1735, null]], "Interfaces: Enhancing PSI4 Capabilities": [[1780, null]], "Interfacing with PSI4": [[1814, "interfacing-with-psifour"]], "Interpreting SAPT Results": [[1837, "interpreting-sapt-results"]], "Introduction": [[1750, "introduction"], [1756, "introduction"], [1763, "introduction"], [1781, null], [1798, "introduction"], [1817, "introduction"], [1838, "introduction"], [1841, "introduction"]], "Introduction to Programming in PSI4": [[1818, null]], "IrreducibleRepresentation": [[91, null]], "Isotopic Substitution": [[1833, "isotopic-substitution"]], "Iterative Algorithms": [[1753, "iterative-algorithms"]], "Iterative solver parameters": [[1754, "iterative-solver-parameters"]], "JK": [[92, null]], "JOBTYPE": [[516, null], [1202, "jobtype"]], "JSCH": [[1692, "jsch"], [1752, "jsch"]], "JSON": [[1721, null]], "Job Control Keywords": [[1832, "job-control-keywords"]], "KIND": [[1, "kind"], [403, null], [1197, "kind"]], "Keywords": [[400, "keywords"], [1735, "keywords"], [1750, "keywords"], [1762, "keywords"], [1836, "keywords"], [1843, "keywords"]], "Keywords by Alpha": [[1704, null]], "Keywords by Module": [[1705, null]], "Keywords for CPPE": [[1749, "keywords-for-cppe"]], "Keywords for PCMSolver": [[1803, "keywords-for-pcmsolver"]], "Keywords for adcc": [[1, "keywords-for-adcc"]], "KineticInt": [[93, null]], "Known limitations": [[1841, "known-limitations"]], "LAPACK Wrappers": [[1810, "lapack-wrappers"]], "LEVEL_SHIFT": [[928, null], [1184, null], [1213, "level-shift"], [1222, "level-shift"], [1225, "level-shift"], [1231, "level-shift"], [1265, null], [1570, null]], "LEVEL_SHIFT_CUTOFF": [[1231, "level-shift-cutoff"], [1571, null]], "LIBEFP": [[1722, null]], "LINEAR": [[540, null], [1203, "linear"]], "LINEQ_SOLVER": [[929, null], [1213, "lineq-solver"]], "LINK_INTS_TOLERANCE": [[1231, "link-ints-tolerance"], [1572, null]], "LITERAL_CFOUR": [[1130, null], [1221, "literal-cfour"]], "LOCAL": [[441, null], [478, null], [517, null], [541, null], [1199, "local"], [1200, "local"], [1202, "local"], [1203, "local"]], "LOCAL_CONVERGENCE": [[973, null], [1054, null], [1214, "local-convergence"], [1218, "local-convergence"], [1231, "local-convergence"], [1573, null]], "LOCAL_CPHF_CUTOFF": [[442, null], [518, null], [542, null], [1199, "local-cphf-cutoff"], [1202, "local-cphf-cutoff"], [1203, "local-cphf-cutoff"]], "LOCAL_CUTOFF": [[443, null], [479, null], [519, null], [543, null], [1199, "local-cutoff"], [1200, "local-cutoff"], [1202, "local-cutoff"], [1203, "local-cutoff"]], "LOCAL_DO_SINGLES": [[480, null], [1200, "local-do-singles"]], "LOCAL_FILTER_SINGLES": [[481, null], [520, null], [544, null], [1200, "local-filter-singles"], [1202, "local-filter-singles"], [1203, "local-filter-singles"]], "LOCAL_IBO_CONDITION": [[1055, null], [1218, "local-ibo-condition"]], "LOCAL_IBO_POWER": [[1056, null], [1218, "local-ibo-power"]], "LOCAL_IBO_STARS": [[1057, null], [1218, "local-ibo-stars"]], "LOCAL_IBO_STARS_COMPLETENESS": [[1058, null], [1218, "local-ibo-stars-completeness"]], "LOCAL_IBO_USE_STARS": [[1059, null], [1218, "local-ibo-use-stars"]], "LOCAL_MAXITER": [[974, null], [1060, null], [1214, "local-maxiter"], [1218, "local-maxiter"], [1231, "local-maxiter"], [1574, null]], "LOCAL_METHOD": [[444, null], [482, null], [521, null], [545, null], [1199, "local-method"], [1200, "local-method"], [1202, "local-method"], [1203, "local-method"]], "LOCAL_PAIRDEF": [[445, null], [522, null], [546, null], [1199, "local-pairdef"], [1202, "local-pairdef"], [1203, "local-pairdef"]], "LOCAL_PRECONDITIONER": [[483, null], [1200, "local-preconditioner"]], "LOCAL_USE_GHOSTS": [[1061, null], [1218, "local-use-ghosts"]], "LOCAL_WEAKP": [[446, null], [484, null], [523, null], [547, null], [1199, "local-weakp"], [1200, "local-weakp"], [1202, "local-weakp"], [1203, "local-weakp"]], "LOCK_SINGLET": [[1229, "lock-singlet"], [1415, null]], "LSE": [[839, null], [1210, "lse"]], "LSE_COLLAPSE": [[840, null], [1210, "lse-collapse"]], "LSE_TOLERANCE": [[841, null], [1210, "lse-tolerance"]], "LS_THC_BASIS_TOLERANCE": [[1131, null], [1221, "ls-thc-basis-tolerance"]], "LS_THC_Computer": [[94, null]], "LS_THC_DF": [[1132, null], [1221, "ls-thc-df"]], "LS_THC_PRUNING_SCHEME": [[1133, null], [1221, "ls-thc-pruning-scheme"]], "LS_THC_RADIAL_POINTS": [[1134, null], [1221, "ls-thc-radial-points"]], "LS_THC_SPHERICAL_POINTS": [[1136, null], [1221, "ls-thc-spherical-points"]], "LS_THC_S_EPSILON": [[1135, null], [1221, "ls-thc-s-epsilon"]], "LS_THC_WEIGHTS_TOLERANCE": [[1137, null], [1221, "ls-thc-weights-tolerance"]], "LaplaceDenominator": [[95, null]], "Larger Calculations": [[1742, "larger-calculations"]], "Levels of truncation for diffuse functions in standard basis sets": [[1733, "id16"]], "LibOptions: globals, locals, has_changed and all that": [[1801, null]], 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"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_algorithm", "autodir_options_c/dlpno__dlpno_local_orbitals", "autodir_options_c/dlpno__dlpno_maxiter", "autodir_options_c/dlpno__doi_basis_tolerance", "autodir_options_c/dlpno__doi_pruning_scheme", "autodir_options_c/dlpno__doi_radial_points", "autodir_options_c/dlpno__doi_spherical_points", "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__cphf_r_convergence", "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__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__ls_thc_basis_tolerance", "autodir_options_c/globals__ls_thc_df", "autodir_options_c/globals__ls_thc_pruning_scheme", "autodir_options_c/globals__ls_thc_radial_points", "autodir_options_c/globals__ls_thc_s_epsilon", "autodir_options_c/globals__ls_thc_spherical_points", "autodir_options_c/globals__ls_thc_weights_tolerance", "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__custom_coords", "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_all_dihedrals", "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__unfreeze_dihedrals", "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__cphf_r_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__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__snlink_basis_tolerance", "autodir_options_c/scf__snlink_density_tolerance", "autodir_options_c/scf__snlink_force_cartesian", "autodir_options_c/scf__snlink_gpu_mem", "autodir_options_c/scf__snlink_grid_batch_size", "autodir_options_c/scf__snlink_integrator_kernel", "autodir_options_c/scf__snlink_ints_tolerance", "autodir_options_c/scf__snlink_load_balancer_kernel", "autodir_options_c/scf__snlink_lwd_kernel", "autodir_options_c/scf__snlink_mol_weights_kernel", "autodir_options_c/scf__snlink_pruning_scheme", "autodir_options_c/scf__snlink_radial_points", "autodir_options_c/scf__snlink_radial_scheme", "autodir_options_c/scf__snlink_reduction_kernel", "autodir_options_c/scf__snlink_spherical_points", "autodir_options_c/scf__snlink_use_debug_grid", "autodir_options_c/scf__snlink_use_gpu", "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", 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false]], "architectures": [[1781, "index-0", false]], "array_interface() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.array_interface", false]], "array_interface() (psi4.core.vector method)": [[148, "psi4.core.Vector.array_interface", false]], "array_to_matrix() (in module psi4.driver.p4util)": [[331, "psi4.driver.p4util.array_to_matrix", false]], "array_to_matrix() (in module psi4.driver.p4util.numpy_helper)": [[1797, "psi4.driver.p4util.numpy_helper.array_to_matrix", false]], "array_variable() (in module psi4.core)": [[151, "psi4.core.array_variable", false]], "array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variable", false]], "array_variables() (in module psi4.core)": [[152, "psi4.core.array_variables", false]], "array_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variables", false]], "arrays() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.arrays", false]], "ascending 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"auxiliary_bond_factor (optking)": [[1704, "term-AUXILIARY_BOND_FACTOR-OPTKING", true]], "available": [[1752, "index-4", false]], "available by element": [[1731, "index-0", false]], "available by family": [[1730, "index-0", false], [1733, "index-0", false]], "available functionals": [[1758, "index-0", false]], "avg_states (detci)": [[1704, "term-AVG_STATES-DETCI", true]], "avg_weights (detci)": [[1704, "term-AVG_WEIGHTS-DETCI", true]], "axpby() (psi4.core.vector method)": [[148, "psi4.core.Vector.axpby", false]], "axpy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.axpy", false]], "axpy() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.axpy", false]], "axpy() (psi4.core.vector method)": [[148, "psi4.core.Vector.axpy", false]], "axpy_matrix() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.axpy_matrix", false]], "axpy_matrix() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.axpy_matrix", false]], "azimuth (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.azimuth", false]], "b787() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.B787", false]], "b_ras3_max (detci)": [[1704, "term-B_RAS3_MAX-DETCI", true]], "back_transform() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.back_transform", false]], "backtransform_density() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_density", false]], "backtransform_tpdm_restricted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_tpdm_restricted", false]], "backtransform_tpdm_unrestricted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_tpdm_unrestricted", false]], "banner() (in module psi4.driver)": [[282, "psi4.driver.banner", false]], "banner() (in module psi4.driver.p4util)": [[332, "psi4.driver.p4util.banner", false]], "basic-keywords": [[1755, "index-2", false], [1771, "index-2", false]], "basis (dfmp2)": [[1704, "term-BASIS-DFMP2", true]], "basis (mints)": [[1704, "term-BASIS-MINTS", true]], "basis (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis", false]], "basis (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis", false]], "basis (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.basis", false]], "basis (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.basis", false]], "basis (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.basis", false]], "basis (sapt)": [[1704, "term-BASIS-SAPT", true]], "basis (scf)": [[1704, "term-BASIS-SCF", true]], "basis set": [[1730, "index-0", false], [1730, "index-1", false], [1730, "index-2", false], [1730, "index-3", false], [1731, "index-0", false], [1732, "index-0", false], [1733, "index-0", false], [1740, "index-0", false], [1740, "index-3", false]], "basis() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.basis", false]], "basis() (psi4.core.vbase method)": [[147, "psi4.core.VBase.basis", false]], "basis1 (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis1", false]], "basis1 (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis1", false]], "basis2 (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis2", false]], "basis2 (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis2", false]], "basis_guess (scf)": [[1704, "term-BASIS_GUESS-SCF", true]], "basis_helper() (in module psi4.driver)": [[283, "psi4.driver.basis_helper", false]], "basis_helper() (in module psi4.driver.p4util)": [[333, "psi4.driver.p4util.basis_helper", false]], "basis_on_atom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.basis_on_atom", false]], "basis_projection() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basis_projection", false]], "basis_relativistic (globals)": [[1704, "term-BASIS_RELATIVISTIC-GLOBALS", true]], "basis_values() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.basis_values", false]], "basisextents (class in psi4.core)": [[6, "psi4.core.BasisExtents", false]], "basisfunctions (class in psi4.core)": [[7, "psi4.core.BasisFunctions", false]], "basisset (class in psi4.core)": [[8, "psi4.core.BasisSet", false]], "basisset() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.basisset", false]], "basisset() (psi4.core.jk method)": [[92, "psi4.core.JK.basisset", false]], "basisset() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.basisset", false]], "basisset() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.basisset", false]], "basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basisset", false]], "bbb (t) correction energy": [[1776, "psivar-BBB-T-CORRECTION-ENERGY", false]], "bccd_maxiter (ccenergy)": [[1704, "term-BCCD_MAXITER-CCENERGY", true]], "be_quiet() (in module psi4.core)": [[153, "psi4.core.be_quiet", false]], "begin() (psi4.core.slice method)": [[137, "psi4.core.Slice.begin", false]], "bench (globals)": [[1704, "term-BENCH-GLOBALS", true]], "benchmark_blas1() (in module psi4.core)": [[154, "psi4.core.benchmark_blas1", false]], "benchmark_blas2() (in module psi4.core)": [[155, "psi4.core.benchmark_blas2", false]], "benchmark_blas3() (in module psi4.core)": [[156, "psi4.core.benchmark_blas3", false]], "benchmark_disk() (in module psi4.core)": [[157, "psi4.core.benchmark_disk", false]], "benchmark_integrals() (in module psi4.core)": [[158, "psi4.core.benchmark_integrals", false]], "benchmark_math() (in module psi4.core)": [[159, "psi4.core.benchmark_math", false]], "bendazzoli (detci)": [[1704, "term-BENDAZZOLI-DETCI", true]], "beta_corr_to_pitzer() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.beta_corr_to_pitzer", false]], "beta_orbital_space() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.beta_orbital_space", false]], "bfs() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.BFS", false]], "bibtex() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.bibtex", false]], "bindex() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.bIndex", false]], "bits() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.bits", false]], "blank() (psi4.core.superfunctional static method)": [[138, "psi4.core.SuperFunctional.blank", false]], "blend() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.blend", false]], "block_diagonal_array() (in module psi4.driver.p4util)": [[334, "psi4.driver.p4util.block_diagonal_array", false]], "blockopoints (class in psi4.core)": [[9, "psi4.core.BlockOPoints", false]], "blocks() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.blocks", false]], "bohr (psi4.core.geometryunits attribute)": [[83, "psi4.core.GeometryUnits.Bohr", false]], "bohr_per_ang (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.bohr_per_ang", false]], "bond_width (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.bond_width", false]], "bonding_alpha (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.bonding_alpha", false]], "bonds (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.bonds", false]], "borbs() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.bOrbs", false]], "border (pe)": [[1704, "term-BORDER-PE", true]], "border_n_redist (pe)": [[1704, "term-BORDER_N_REDIST-PE", true]], "border_redist_order (pe)": [[1704, "term-BORDER_REDIST_ORDER-PE", true]], "border_redist_pol (pe)": [[1704, "term-BORDER_REDIST_POL-PE", true]], "border_rmin (pe)": [[1704, "term-BORDER_RMIN-PE", true]], "border_rmin_unit (pe)": [[1704, "term-BORDER_RMIN_UNIT-PE", true]], "border_type (pe)": [[1704, "term-BORDER_TYPE-PE", true]], "boyslocalizer (class in psi4.core)": [[10, "psi4.core.BoysLocalizer", false]], "brianqc": [[1735, "index-0", false]], "brianqc_enable": [[1735, "envvar-BRIANQC_ENABLE", false], [1735, "index-4", false]], "brianqc_enable (globals)": [[1704, "term-BRIANQC_ENABLE-GLOBALS", true]], "brianqc_install_path": [[1735, "envvar-BRIANQC_INSTALL_PATH", false], [1735, "index-2", false], [1735, "index-3", false]], "brianqc_sdk_install": [[1735, "envvar-BRIANQC_SDK_INSTALL", false], [1735, "index-1", false]], "brueckner converged": [[1776, "psivar-BRUECKNER-CONVERGED", false]], "brueckner_maxiter (fnocc)": [[1704, "term-BRUECKNER_MAXITER-FNOCC", true]], "brueckner_orbs_r_convergence (ccenergy)": [[1704, "term-BRUECKNER_ORBS_R_CONVERGENCE-CCENERGY", true]], "bsse": [[1794, "index-0", false]], "bsse_type (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.bsse_type", false]], "bsseenum (class in psi4.driver.driver_nbody)": [[1794, "psi4.driver.driver_nbody.BsseEnum", false]], "bsvec (class in psi4.core)": [[5, "psi4.core.BSVec", false]], "bugs": [[1781, "index-3", false]], "build() (psi4.core.basisset static method)": [[8, "psi4.core.BasisSet.build", false]], "build() (psi4.core.dftgrid static method)": [[29, "psi4.core.DFTGrid.build", false]], "build() (psi4.core.dispersion static method)": [[68, "psi4.core.Dispersion.build", false]], "build() (psi4.core.jk static method)": [[92, "psi4.core.JK.build", false]], "build() (psi4.core.localizer static method)": [[97, "psi4.core.Localizer.build", false]], "build() (psi4.core.vbase static method)": [[147, "psi4.core.VBase.build", false]], "build() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.build", false]], "build_base() (psi4.core.functional static method)": [[80, "psi4.core.Functional.build_base", false]], "build_cabs_space() (psi4.core.orbitalspace static method)": [[115, "psi4.core.OrbitalSpace.build_cabs_space", false]], "build_collocation_cache() (psi4.core.vbase method)": [[147, "psi4.core.VBase.build_collocation_cache", false]], "build_jk() (psi4.core.jk static method)": [[92, "psi4.core.JK.build_JK", false]], "build_ri_space() (psi4.core.orbitalspace static method)": [[115, "psi4.core.OrbitalSpace.build_ri_space", false]], "build_sad() (psi4.core.sadguess static method)": [[131, "psi4.core.SADGuess.build_SAD", false]], "build_tasks() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.build_tasks", false]], "build_tasks() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.build_tasks", false]], "build_tasks() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.build_tasks", false]], "c() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.C", false]], "c1_deep_copy() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.c1_deep_copy", false]], "c1_deep_copy() (psi4.core.rhf method)": [[128, "psi4.core.RHF.c1_deep_copy", false]], "c1_deep_copy() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.c1_deep_copy", false]], "c1_deep_copy() (psi4.core.uhf method)": [[145, "psi4.core.UHF.c1_deep_copy", false]], "c1_deep_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.c1_deep_copy", false]], "c2_x() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.c2_x", false]], "c2_y() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.c2_y", false]], "c2_z() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.c2_z", false]], "c_add() (psi4.core.jk method)": [[92, "psi4.core.JK.C_add", false]], "c_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_alpha", false]], "c_clear() (psi4.core.jk method)": [[92, "psi4.core.JK.C_clear", false]], "c_functional() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_functional", false]], "c_functionals() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_functionals", false]], "c_left_add() (psi4.core.jk method)": [[92, "psi4.core.JK.C_left_add", false]], "c_omega() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_omega", false]], "c_os_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_os_alpha", false]], "c_right_add() (psi4.core.jk method)": [[92, "psi4.core.JK.C_right_add", false]], "c_ss_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.c_ss_alpha", false]], "ca() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Ca", false]], "ca() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Ca", false]], "ca_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Ca_subset", false]], "cachelevel (ccdensity)": [[1704, "term-CACHELEVEL-CCDENSITY", true]], "cachelevel (ccenergy)": [[1704, "term-CACHELEVEL-CCENERGY", true]], "cachelevel (cceom)": [[1704, "term-CACHELEVEL-CCEOM", true]], "cachelevel (cchbar)": [[1704, "term-CACHELEVEL-CCHBAR", true]], "cachelevel (cclambda)": [[1704, "term-CACHELEVEL-CCLAMBDA", true]], "cachelevel (ccresponse)": [[1704, "term-CACHELEVEL-CCRESPONSE", true]], "cachelevel (cctransort)": [[1704, "term-CACHELEVEL-CCTRANSORT", true]], "cachelevel (dct)": [[1704, "term-CACHELEVEL-DCT", true]], "cachelevel (occ)": [[1704, "term-CACHELEVEL-OCC", true]], "cachetype (ccenergy)": [[1704, "term-CACHETYPE-CCENERGY", true]], "cachetype (cceom)": [[1704, "term-CACHETYPE-CCEOM", true]], "calc_s_squared (detci)": [[1704, "term-CALC_S_SQUARED-DETCI", true]], "canonicalize_active_favg (mcscf)": [[1704, "term-CANONICALIZE_ACTIVE_FAVG-MCSCF", true]], "canonicalize_inactive_favg (mcscf)": [[1704, "term-CANONICALIZE_INACTIVE_FAVG-MCSCF", true]], "cart_hess_read (optking)": [[1704, "term-CART_HESS_READ-OPTKING", true]], "cartesian (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.Cartesian", false]], "cartesian_sym_tolerance (optking)": [[1704, "term-CARTESIAN_SYM_TOLERANCE-OPTKING", true]], "cb() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Cb", false]], "cb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Cb", false]], "cb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Cb_subset", false]], "cbs correlation energy": [[1776, "psivar-CBS-CORRELATION-ENERGY", false]], "cbs number": [[1776, "psivar-CBS-NUMBER", false]], "cbs reference energy": [[1776, "psivar-CBS-REFERENCE-ENERGY", false]], "cbs total energy": [[1776, "psivar-CBS-TOTAL-ENERGY", false]], "cbs()": [[284, "index-0", false], [1740, "index-0", false], [1740, "index-1", false], [1740, "index-2", false], [1740, "index-3", false], [1741, "index-0", false]], "cbs() (in module psi4.driver)": [[284, "psi4.driver.cbs", false]], "cbsrec (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.cbsrec", false]], "cc": [[1742, "index-0", false]], "cc (detci)": [[1704, "term-CC-DETCI", true]], "cc alpha-alpha pair energies": [[1776, "psivar-CC-ALPHA-ALPHA-PAIR-ENERGIES", false]], "cc alpha-beta pair energies": [[1776, "psivar-CC-ALPHA-BETA-PAIR-ENERGIES", false]], "cc correlation energy": [[1776, "psivar-CC-CORRELATION-ENERGY", false]], "cc correlation kinetic energy": [[1776, "psivar-CC-CORRELATION-KINETIC-ENERGY", false]], "cc correlation potential energy": [[1776, "psivar-CC-CORRELATION-POTENTIAL-ENERGY", false]], "cc correlation virial ratio": [[1776, "psivar-CC-CORRELATION-VIRIAL-RATIO", false]], "cc d1 diagnostic": [[1776, "psivar-CC-D1-DIAGNOSTIC", false]], "cc d2 diagnostic": [[1776, "psivar-CC-D2-DIAGNOSTIC", false]], "cc dipole": [[1776, "psivar-CC-DIPOLE", false]], "cc new d1 diagnostic": [[1776, "psivar-CC-NEW-D1-DIAGNOSTIC", false]], "cc singlet pair energies": [[1776, "psivar-CC-SINGLET-PAIR-ENERGIES", false]], "cc t1 diagnostic": [[1776, "psivar-CC-T1-DIAGNOSTIC", false]], "cc total energy": [[1776, "psivar-CC-TOTAL-ENERGY", false]], "cc triplet pair energies": [[1776, "psivar-CC-TRIPLET-PAIR-ENERGIES", false]], "cc virial ratio": [[1776, "psivar-CC-VIRIAL-RATIO", false]], "cc(n-1)(n) correlation energy": [[1776, "psivar-CC-n-1-n-CORRELATION-ENERGY", false]], "cc(n-1)(n) total energy": [[1776, "psivar-CC-n-1-n-TOTAL-ENERGY", false]], "cc(n-1)(n)_l correlation energy": [[1776, "psivar-CC-n-1-n-_L-CORRELATION-ENERGY", false]], "cc(n-1)(n)_l total energy": [[1776, "psivar-CC-n-1-n-_L-TOTAL-ENERGY", false]], "cc, coupled cluster": [[1742, "index-0", false]], "cc2 alpha-alpha pair energies": [[1776, "psivar-CC2-ALPHA-ALPHA-PAIR-ENERGIES", false]], "cc2 alpha-beta pair energies": [[1776, "psivar-CC2-ALPHA-BETA-PAIR-ENERGIES", false]], "cc2 correlation energy": [[1776, "psivar-CC2-CORRELATION-ENERGY", false]], "cc2 dipole polarizability @ xnm": [[1776, "psivar-CC2-DIPOLE-POLARIZABILITY-xNM", false]], "cc2 dipole polarizability tensor @ xnm": [[1776, "psivar-CC2-DIPOLE-POLARIZABILITY-TENSOR-xNM", false]], "cc2 quadrupole polarizability @ xnm": [[1776, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-xNM", false]], "cc2 quadrupole polarizability tensor @ xnm": [[1776, "psivar-CC2-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM", false]], "cc2 rotation (len) origin-dependence @ xnm": [[1776, "psivar-CC2-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM", false]], "cc2 singlet pair energies": [[1776, "psivar-CC2-SINGLET-PAIR-ENERGIES", false]], "cc2 specific rotation (len) @ xnm": [[1776, "psivar-CC2-SPECIFIC-ROTATION-LEN-xNM", false]], "cc2 specific rotation (mvg) @ xnm": [[1776, "psivar-CC2-SPECIFIC-ROTATION-MVG-xNM", false]], "cc2 specific rotation (vel) @ xnm": [[1776, "psivar-CC2-SPECIFIC-ROTATION-VEL-xNM", false]], "cc2 total energy": [[1776, "psivar-CC2-TOTAL-ENERGY", false]], "cc2 triplet pair energies": [[1776, "psivar-CC2-TRIPLET-PAIR-ENERGIES", false]], "cc3 alpha-alpha pair energies": [[1776, "psivar-CC3-ALPHA-ALPHA-PAIR-ENERGIES", false]], "cc3 alpha-beta pair energies": [[1776, "psivar-CC3-ALPHA-BETA-PAIR-ENERGIES", false]], "cc3 correlation energy": [[1776, "psivar-CC3-CORRELATION-ENERGY", false]], "cc3 singlet pair energies": [[1776, "psivar-CC3-SINGLET-PAIR-ENERGIES", false]], "cc3 total energy": [[1776, "psivar-CC3-TOTAL-ENERGY", false]], "cc3 triplet pair energies": [[1776, "psivar-CC3-TRIPLET-PAIR-ENERGIES", false]], "cc3_follow_root (cceom)": [[1704, "term-CC3_FOLLOW_ROOT-CCEOM", true]], "cc4 correlation energy": [[1776, "psivar-CC4-CORRELATION-ENERGY", false]], "cc4 total energy": [[1776, "psivar-CC4-TOTAL-ENERGY", false]], "cc_a_ras3_max (detci)": [[1704, "term-CC_A_RAS3_MAX-DETCI", true]], "cc_b_ras3_max (detci)": [[1704, "term-CC_B_RAS3_MAX-DETCI", true]], "cc_diis_max_vecs (dfocc)": [[1704, "term-CC_DIIS_MAX_VECS-DFOCC", true]], "cc_diis_min_vecs (dfocc)": [[1704, "term-CC_DIIS_MIN_VECS-DFOCC", true]], "cc_ex_level (detci)": [[1704, "term-CC_EX_LEVEL-DETCI", true]], "cc_fix_external (detci)": [[1704, "term-CC_FIX_EXTERNAL-DETCI", true]], "cc_fix_external_min (detci)": [[1704, "term-CC_FIX_EXTERNAL_MIN-DETCI", true]], "cc_lambda (dfocc)": [[1704, "term-CC_LAMBDA-DFOCC", true]], "cc_macro (detci)": [[1704, "term-CC_MACRO-DETCI", true]], "cc_maxiter (dfocc)": [[1704, "term-CC_MAXITER-DFOCC", true]], "cc_maxiter (occ)": [[1704, "term-CC_MAXITER-OCC", true]], "cc_mixed (detci)": [[1704, "term-CC_MIXED-DETCI", true]], "cc_num_threads (ccenergy)": [[1704, "term-CC_NUM_THREADS-CCENERGY", true]], "cc_num_threads (cceom)": [[1704, "term-CC_NUM_THREADS-CCEOM", true]], "cc_num_threads (cctriples)": [[1704, "term-CC_NUM_THREADS-CCTRIPLES", true]], "cc_num_threads (psimrcc)": [[1704, "term-CC_NUM_THREADS-PSIMRCC", true]], "cc_os_scale (ccenergy)": [[1704, "term-CC_OS_SCALE-CCENERGY", true]], "cc_ras34_max (detci)": [[1704, "term-CC_RAS34_MAX-DETCI", true]], "cc_ras3_max (detci)": [[1704, "term-CC_RAS3_MAX-DETCI", true]], "cc_ras4_max (detci)": [[1704, "term-CC_RAS4_MAX-DETCI", true]], "cc_scale_os (fnocc)": [[1704, "term-CC_SCALE_OS-FNOCC", true]], "cc_scale_ss (fnocc)": [[1704, "term-CC_SCALE_SS-FNOCC", true]], "cc_ss_scale (ccenergy)": [[1704, "term-CC_SS_SCALE-CCENERGY", true]], "cc_timings (fnocc)": [[1704, "term-CC_TIMINGS-FNOCC", true]], "cc_type (globals)": [[1704, "term-CC_TYPE-GLOBALS", true]], "cc_update_eps (detci)": [[1704, "term-CC_UPDATE_EPS-DETCI", true]], "cc_val_ex_level (detci)": [[1704, "term-CC_VAL_EX_LEVEL-DETCI", true]], "cc_variational (detci)": [[1704, "term-CC_VARIATIONAL-DETCI", true]], "cc_vecs_read (detci)": [[1704, "term-CC_VECS_READ-DETCI", true]], "cc_vecs_write (detci)": [[1704, "term-CC_VECS_WRITE-DETCI", true]], "ccd correlation energy": [[1776, "psivar-CCD-CORRELATION-ENERGY", false]], "ccd doubles energy": [[1776, "psivar-CCD-DOUBLES-ENERGY", false]], "ccd opposite-spin correlation energy": [[1776, "psivar-CCD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "ccd same-spin correlation energy": [[1776, "psivar-CCD-SAME-SPIN-CORRELATION-ENERGY", false]], "ccd singles energy": [[1776, "psivar-CCD-SINGLES-ENERGY", false]], "ccd total energy": [[1776, "psivar-CCD-TOTAL-ENERGY", false]], "ccd_e_convergence (sapt)": [[1704, "term-CCD_E_CONVERGENCE-SAPT", true]], "ccd_maxiter (sapt)": [[1704, "term-CCD_MAXITER-SAPT", true]], "ccd_t_convergence (sapt)": [[1704, "term-CCD_T_CONVERGENCE-SAPT", true]], "ccdensity() (in module psi4.core)": [[160, "psi4.core.ccdensity", false]], "ccenergy() (in module psi4.core)": [[161, "psi4.core.ccenergy", false]], "cceom() (in module psi4.core)": [[162, "psi4.core.cceom", false]], "cchbar() (in module psi4.core)": [[163, "psi4.core.cchbar", false]], "ccl_energy (occ)": [[1704, "term-CCL_ENERGY-OCC", true]], "cclambda() (in module psi4.core)": [[164, "psi4.core.cclambda", false]], "ccn correlation energy": [[1776, "psivar-CCn-CORRELATION-ENERGY", false]], "ccn total energy": [[1776, "psivar-CCn-TOTAL-ENERGY", false]], "ccn-1a correlation energy": [[1776, "psivar-CCn-1a-CORRELATION-ENERGY", false]], "ccn-1a total energy": [[1776, "psivar-CCn-1a-TOTAL-ENERGY", false]], "ccn-1b correlation energy": [[1776, "psivar-CCn-1b-CORRELATION-ENERGY", false]], "ccn-1b total energy": [[1776, "psivar-CCn-1b-TOTAL-ENERGY", false]], "ccn-3 correlation energy": [[1776, "psivar-CCn-3-CORRELATION-ENERGY", false]], "ccn-3 total energy": [[1776, "psivar-CCn-3-TOTAL-ENERGY", false]], "ccname root m (h) -> root n (i) einstein a (len)": [[1776, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-A-LEN", false]], "ccname root m (h) -> root n (i) einstein b (len)": [[1776, "psivar-CCname-ROOT-m-h-ROOT-n-i-EINSTEIN-B-LEN", false]], "ccname root m (h) -> root n (i) oscillator strength (len)": [[1776, "psivar-CCname-ROOT-m-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", false]], "ccname root m (h) -> root n (i) rotatory strength (len)": [[1776, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", false]], "ccname root m (h) -> root n (i) rotatory strength (vel)": [[1776, "psivar-CCname-ROOT-m-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", false]], "ccname root m (in h) -> root n (in i) einstein a (len)": [[1776, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-A-LEN", false]], "ccname root m (in h) -> root n (in i) einstein b (len)": [[1776, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-EINSTEIN-B-LEN", false]], "ccname root m (in h) -> root n (in i) oscillator strength (len)": [[1776, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN", false]], "ccname root m (in h) -> root n (in i) rotatory strength (len)": [[1776, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", false]], "ccname root m (in h) -> root n (in i) rotatory strength (vel)": [[1776, "psivar-CCname-ROOT-m-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", false]], "ccname root m -> root n einstein a (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN", false]], "ccname root m -> root n einstein a (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-A-LEN-h-TRANSITION", false]], "ccname root m -> root n einstein b (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN", false]], "ccname root m -> root n einstein b (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN-h-TRANSITION", false]], "ccname root m -> root n oscillator strength (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN", false]], "ccname root m -> root n oscillator strength (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", false]], "ccname root m -> root n rotatory strength (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN", false]], "ccname root m -> root n rotatory strength (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", false]], "ccname root m -> root n rotatory strength (vel)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL", false]], "ccname root m -> root n rotatory strength (vel) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", false]], "ccname root n (h) correlation energy": [[1776, "psivar-CCname-ROOT-n-h-CORRELATION-ENERGY", false]], "ccname root n (h) dipole": [[1776, "psivar-CCname-ROOT-n-h-DIPOLE", false]], "ccname root n (h) quadrupole": [[1776, "psivar-CCname-ROOT-n-h-QUADRUPOLE", false]], "ccname root n (h) total energy": [[1776, "psivar-CCname-ROOT-n-h-TOTAL-ENERGY", false]], "ccname root n (in h) correlation energy": [[1776, "psivar-CCname-ROOT-n-IN-h-CORRELATION-ENERGY", false]], "ccname root n (in h) dipole": [[1776, "psivar-CCname-ROOT-n-IN-h-DIPOLE", false]], "ccname root n (in h) quadrupole": [[1776, "psivar-CCname-ROOT-n-IN-h-QUADRUPOLE", false]], "ccname root n (in h) total energy": [[1776, "psivar-CCname-ROOT-n-IN-h-TOTAL-ENERGY", false]], "ccname root n correlation energy": [[1776, "psivar-CCname-ROOT-n-CORRELATION-ENERGY", false]], "ccname root n correlation energy - h transition": [[1776, "psivar-CCname-ROOT-n-CORRELATION-ENERGY-h-TRANSITION", false]], "ccname root n dipole": [[1776, "psivar-CCname-ROOT-n-DIPOLE", false]], "ccname root n dipole - h transition": [[1776, "psivar-CCname-ROOT-n-DIPOLE-h-TRANSITION", false]], "ccname root n quadrupole": [[1776, "psivar-CCname-ROOT-n-QUADRUPOLE", false]], "ccname root n quadrupole - h transition": [[1776, "psivar-CCname-ROOT-n-QUADRUPOLE-h-TRANSITION", false]], "ccname root n total energy": [[1776, "psivar-CCname-ROOT-n-TOTAL-ENERGY", false]], "ccname root n total energy - h transition": [[1776, "psivar-CCname-ROOT-n-TOTAL-ENERGY-h-TRANSITION", false]], "ccnn correlation energy": [[1776, "psivar-CCnn-CORRELATION-ENERGY", false]], "ccnn total energy": [[1776, "psivar-CCnn-TOTAL-ENERGY", false]], "ccresponse() (in module psi4.core)": [[165, "psi4.core.ccresponse", false]], "ccsd alpha-alpha pair energies": [[1776, "psivar-CCSD-ALPHA-ALPHA-PAIR-ENERGIES", false]], "ccsd alpha-beta pair energies": [[1776, "psivar-CCSD-ALPHA-BETA-PAIR-ENERGIES", false]], "ccsd correlation energy": [[1776, "psivar-CCSD-CORRELATION-ENERGY", false]], "ccsd dipole polarizability @ xnm": [[1776, "psivar-CCSD-DIPOLE-POLARIZABILITY-xNM", false]], "ccsd dipole polarizability tensor @ xnm": [[1776, "psivar-CCSD-DIPOLE-POLARIZABILITY-TENSOR-xNM", false]], "ccsd doubles energy": [[1776, "psivar-CCSD-DOUBLES-ENERGY", false]], "ccsd iterations": [[1776, "psivar-CCSD-ITERATIONS", false]], "ccsd opposite-spin correlation energy": [[1776, "psivar-CCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "ccsd quadrupole polarizability @ xnm": [[1776, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-xNM", false]], "ccsd quadrupole polarizability tensor @ xnm": [[1776, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM", false]], "ccsd rotation (len) origin-dependence @ xnm": [[1776, "psivar-CCSD-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM", false]], "ccsd same-spin correlation energy": [[1776, "psivar-CCSD-SAME-SPIN-CORRELATION-ENERGY", false]], "ccsd singles energy": [[1776, "psivar-CCSD-SINGLES-ENERGY", false]], "ccsd singlet pair energies": [[1776, "psivar-CCSD-SINGLET-PAIR-ENERGIES", false]], "ccsd specific rotation (len) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-LEN-xNM", false]], "ccsd specific rotation (mvg) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-MVG-xNM", false]], "ccsd specific rotation (vel) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-VEL-xNM", false]], "ccsd total energy": [[1776, "psivar-CCSD-TOTAL-ENERGY", false]], "ccsd triplet pair energies": [[1776, "psivar-CCSD-TRIPLET-PAIR-ENERGIES", false]], "ccsd(at) correlation energy": [[1776, "psivar-CCSD-AT-CORRELATION-ENERGY", false]], "ccsd(at) total energy": [[1776, "psivar-CCSD-AT-TOTAL-ENERGY", false]], "ccsd(t)": [[1771, "index-1", false]], "ccsd(t) correlation energy": [[1776, "psivar-CCSD-T-CORRELATION-ENERGY", false]], "ccsd(t) total energy": [[1776, "psivar-CCSD-T-TOTAL-ENERGY", false]], "ccsd(t)_l correlation energy": [[1776, "psivar-CCSD-T-_L-CORRELATION-ENERGY", false]], "ccsd(t)_l total energy": [[1776, "psivar-CCSD-T-_L-TOTAL-ENERGY", false]], "ccsdt correlation energy": [[1776, "psivar-CCSDT-CORRELATION-ENERGY", false]], "ccsdt total energy": [[1776, "psivar-CCSDT-TOTAL-ENERGY", false]], "ccsdt(q) correlation energy": [[1776, "psivar-CCSDT-Q-CORRELATION-ENERGY", false]], "ccsdt(q) total energy": [[1776, "psivar-CCSDT-Q-TOTAL-ENERGY", false]], "ccsdt(q)/a correlation energy": [[1776, "psivar-CCSDT-Q-A-CORRELATION-ENERGY", false]], "ccsdt(q)/a total energy": [[1776, "psivar-CCSDT-Q-A-TOTAL-ENERGY", false]], "ccsdt(q)/b correlation energy": [[1776, "psivar-CCSDT-Q-B-CORRELATION-ENERGY", false]], "ccsdt(q)/b total energy": [[1776, "psivar-CCSDT-Q-B-TOTAL-ENERGY", false]], "ccsdt(q)_l correlation energy": [[1776, "psivar-CCSDT-Q-_L-CORRELATION-ENERGY", false]], "ccsdt(q)_l total energy": [[1776, "psivar-CCSDT-Q-_L-TOTAL-ENERGY", false]], "ccsdt-1a correlation energy": [[1776, "psivar-CCSDT-1a-CORRELATION-ENERGY", false]], "ccsdt-1a total energy": [[1776, "psivar-CCSDT-1a-TOTAL-ENERGY", false]], "ccsdt-1b correlation energy": [[1776, "psivar-CCSDT-1b-CORRELATION-ENERGY", false]], "ccsdt-1b total energy": [[1776, "psivar-CCSDT-1b-TOTAL-ENERGY", false]], "ccsdt-3 correlation energy": [[1776, "psivar-CCSDT-3-CORRELATION-ENERGY", false]], "ccsdt-3 total energy": [[1776, "psivar-CCSDT-3-TOTAL-ENERGY", false]], "ccsdtq correlation energy": [[1776, "psivar-CCSDTQ-CORRELATION-ENERGY", false]], "ccsdtq total energy": [[1776, "psivar-CCSDTQ-TOTAL-ENERGY", false]], "ccsdtq-1a correlation energy": [[1776, "psivar-CCSDTQ-1a-CORRELATION-ENERGY", false]], "ccsdtq-1a total energy": [[1776, "psivar-CCSDTQ-1a-TOTAL-ENERGY", false]], "ccsdtq-1b correlation energy": [[1776, "psivar-CCSDTQ-1b-CORRELATION-ENERGY", false]], "ccsdtq-1b total energy": [[1776, "psivar-CCSDTQ-1b-TOTAL-ENERGY", false]], "ccsdtq-3 correlation energy": [[1776, "psivar-CCSDTQ-3-CORRELATION-ENERGY", false]], "ccsdtq-3 total energy": [[1776, "psivar-CCSDTQ-3-TOTAL-ENERGY", false]], "cctransort() (in module psi4.core)": [[166, "psi4.core.cctransort", false]], "cctriples() (in module psi4.core)": [[167, "psi4.core.cctriples", false]], "ccwavefunction (class in psi4.core)": [[11, "psi4.core.CCWavefunction", false]], "cdsalc (class in psi4.core)": [[15, "psi4.core.CdSalc", false]], "cdsalclist (class in psi4.core)": [[16, "psi4.core.CdSalcList", false]], "cdsalcs() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.cdsalcs", false]], "center_of_mass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.center_of_mass", false]], "cepa": [[1771, "index-1", false]], "cepa(0) correlation energy": [[1776, "psivar-CEPA-0-CORRELATION-ENERGY", false]], "cepa(0) dipole": [[1776, "psivar-CEPA-0-DIPOLE", false]], "cepa(0) doubles energy": [[1776, "psivar-CEPA-0-DOUBLES-ENERGY", false]], "cepa(0) opposite-spin correlation energy": [[1776, "psivar-CEPA-0-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(0) quadrupole": [[1776, "psivar-CEPA-0-QUADRUPOLE", false]], "cepa(0) same-spin correlation energy": [[1776, "psivar-CEPA-0-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(0) singles energy": [[1776, "psivar-CEPA-0-SINGLES-ENERGY", false]], "cepa(0) total energy": [[1776, "psivar-CEPA-0-TOTAL-ENERGY", false]], "cepa(1) correlation energy": [[1776, "psivar-CEPA-1-CORRELATION-ENERGY", false]], "cepa(1) doubles energy": [[1776, "psivar-CEPA-1-DOUBLES-ENERGY", false]], "cepa(1) opposite-spin correlation energy": [[1776, "psivar-CEPA-1-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(1) same-spin correlation energy": [[1776, "psivar-CEPA-1-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(1) singles energy": [[1776, "psivar-CEPA-1-SINGLES-ENERGY", false]], "cepa(1) total energy": [[1776, "psivar-CEPA-1-TOTAL-ENERGY", false]], "cepa(2) correlation energy": [[1776, "psivar-CEPA-2-CORRELATION-ENERGY", false]], "cepa(2) doubles energy": [[1776, "psivar-CEPA-2-DOUBLES-ENERGY", false]], "cepa(2) opposite-spin correlation energy": [[1776, "psivar-CEPA-2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(2) same-spin correlation energy": [[1776, "psivar-CEPA-2-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(2) singles energy": [[1776, "psivar-CEPA-2-SINGLES-ENERGY", false]], "cepa(2) total energy": [[1776, "psivar-CEPA-2-TOTAL-ENERGY", false]], "cepa(3) correlation energy": [[1776, "psivar-CEPA-3-CORRELATION-ENERGY", false]], "cepa(3) doubles energy": [[1776, "psivar-CEPA-3-DOUBLES-ENERGY", false]], "cepa(3) opposite-spin correlation energy": [[1776, "psivar-CEPA-3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(3) same-spin correlation energy": [[1776, "psivar-CEPA-3-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(3) singles energy": [[1776, "psivar-CEPA-3-SINGLES-ENERGY", false]], "cepa(3) total energy": [[1776, "psivar-CEPA-3-TOTAL-ENERGY", false]], "cepa_level (fnocc)": [[1704, "term-CEPA_LEVEL-FNOCC", true]], "cepa_no_singles (fnocc)": [[1704, "term-CEPA_NO_SINGLES-FNOCC", true]], "cepa_os_scale (occ)": [[1704, "term-CEPA_OS_SCALE-OCC", true]], "cepa_sos_scale (occ)": [[1704, "term-CEPA_SOS_SCALE-OCC", true]], "cepa_ss_scale (occ)": [[1704, "term-CEPA_SS_SCALE-OCC", true]], "cepa_type (occ)": [[1704, "term-CEPA_TYPE-OCC", true]], "cfour": [[1743, "index-0", false]], "cfour error code": [[1776, "psivar-CFOUR-ERROR-CODE", false]], "cfour_abcdtype (cfour)": [[1704, "term-CFOUR_ABCDTYPE-CFOUR", true]], "cfour_active_orbi (cfour)": [[1704, "term-CFOUR_ACTIVE_ORBI-CFOUR", true]], "cfour_anh_algorithm (cfour)": [[1704, "term-CFOUR_ANH_ALGORITHM-CFOUR", true]], "cfour_anh_derivatives (cfour)": [[1704, "term-CFOUR_ANH_DERIVATIVES-CFOUR", true]], "cfour_anh_stepsize (cfour)": [[1704, "term-CFOUR_ANH_STEPSIZE-CFOUR", true]], "cfour_anh_symmetry (cfour)": [[1704, "term-CFOUR_ANH_SYMMETRY-CFOUR", true]], "cfour_anharmonic (cfour)": [[1704, "term-CFOUR_ANHARMONIC-CFOUR", true]], "cfour_ao_ladders (cfour)": [[1704, "term-CFOUR_AO_LADDERS-CFOUR", true]], "cfour_av_scf (cfour)": [[1704, "term-CFOUR_AV_SCF-CFOUR", true]], "cfour_basis (cfour)": [[1704, "term-CFOUR_BASIS-CFOUR", true]], "cfour_bruck_conv (cfour)": [[1704, "term-CFOUR_BRUCK_CONV-CFOUR", true]], "cfour_brueckner (cfour)": [[1704, "term-CFOUR_BRUECKNER-CFOUR", true]], "cfour_cache_recs (cfour)": [[1704, "term-CFOUR_CACHE_RECS-CFOUR", true]], "cfour_calc_level (cfour)": [[1704, "term-CFOUR_CALC_LEVEL-CFOUR", true]], "cfour_cc_conv (cfour)": [[1704, "term-CFOUR_CC_CONV-CFOUR", true]], "cfour_cc_exporder (cfour)": [[1704, "term-CFOUR_CC_EXPORDER-CFOUR", true]], "cfour_cc_extrapolation (cfour)": [[1704, "term-CFOUR_CC_EXTRAPOLATION-CFOUR", true]], "cfour_cc_maxcyc (cfour)": [[1704, "term-CFOUR_CC_MAXCYC-CFOUR", true]], "cfour_cc_program (cfour)": [[1704, "term-CFOUR_CC_PROGRAM-CFOUR", true]], "cfour_charge (cfour)": [[1704, "term-CFOUR_CHARGE-CFOUR", true]], "cfour_cis_conv (cfour)": [[1704, "term-CFOUR_CIS_CONV-CFOUR", true]], "cfour_continuum (cfour)": [[1704, "term-CFOUR_CONTINUUM-CFOUR", true]], "cfour_contraction (cfour)": [[1704, "term-CFOUR_CONTRACTION-CFOUR", true]], "cfour_convergence (cfour)": [[1704, "term-CFOUR_CONVERGENCE-CFOUR", true]], "cfour_coordinates (cfour)": [[1704, "term-CFOUR_COORDINATES-CFOUR", true]], "cfour_core_orbitals (cfour)": [[1704, "term-CFOUR_CORE_ORBITALS-CFOUR", true]], "cfour_cphf_conver (cfour)": [[1704, "term-CFOUR_CPHF_CONVER-CFOUR", true]], "cfour_cphf_maxcyc (cfour)": [[1704, "term-CFOUR_CPHF_MAXCYC-CFOUR", true]], "cfour_curvilinear (cfour)": [[1704, "term-CFOUR_CURVILINEAR-CFOUR", true]], "cfour_dboc (cfour)": [[1704, "term-CFOUR_DBOC-CFOUR", true]], "cfour_dct (cfour)": [[1704, "term-CFOUR_DCT-CFOUR", true]], "cfour_deriv_level (cfour)": [[1704, "term-CFOUR_DERIV_LEVEL-CFOUR", true]], "cfour_diff_type (cfour)": [[1704, "term-CFOUR_DIFF_TYPE-CFOUR", true]], "cfour_dropmo (cfour)": [[1704, "term-CFOUR_DROPMO-CFOUR", true]], "cfour_ecp (cfour)": [[1704, "term-CFOUR_ECP-CFOUR", true]], "cfour_eigenvector (cfour)": [[1704, "term-CFOUR_EIGENVECTOR-CFOUR", true]], "cfour_el_anharm (cfour)": [[1704, "term-CFOUR_EL_ANHARM-CFOUR", true]], "cfour_eom_nonit (cfour)": [[1704, "term-CFOUR_EOM_NONIT-CFOUR", true]], "cfour_estate_conv (cfour)": [[1704, "term-CFOUR_ESTATE_CONV-CFOUR", true]], "cfour_estate_maxcyc (cfour)": [[1704, "term-CFOUR_ESTATE_MAXCYC-CFOUR", true]], "cfour_estate_prop (cfour)": [[1704, "term-CFOUR_ESTATE_PROP-CFOUR", true]], "cfour_estate_sym (cfour)": [[1704, "term-CFOUR_ESTATE_SYM-CFOUR", true]], "cfour_estate_trans (cfour)": [[1704, "term-CFOUR_ESTATE_TRANS-CFOUR", true]], "cfour_eval_hess (cfour)": [[1704, "term-CFOUR_EVAL_HESS-CFOUR", true]], "cfour_excitation (cfour)": [[1704, "term-CFOUR_EXCITATION-CFOUR", true]], "cfour_excite (cfour)": [[1704, "term-CFOUR_EXCITE-CFOUR", true]], "cfour_fc_field (cfour)": [[1704, "term-CFOUR_FC_FIELD-CFOUR", true]], "cfour_fd_calctype (cfour)": [[1704, "term-CFOUR_FD_CALCTYPE-CFOUR", true]], "cfour_fd_irreps (cfour)": [[1704, "term-CFOUR_FD_IRREPS-CFOUR", true]], "cfour_fd_project (cfour)": [[1704, "term-CFOUR_FD_PROJECT-CFOUR", true]], "cfour_fd_stepsize (cfour)": [[1704, "term-CFOUR_FD_STEPSIZE-CFOUR", true]], "cfour_fd_usegroup (cfour)": [[1704, "term-CFOUR_FD_USEGROUP-CFOUR", true]], "cfour_file_recsiz (cfour)": [[1704, "term-CFOUR_FILE_RECSIZ-CFOUR", true]], "cfour_file_stripe (cfour)": [[1704, "term-CFOUR_FILE_STRIPE-CFOUR", true]], "cfour_finite_perturbation (cfour)": [[1704, "term-CFOUR_FINITE_PERTURBATION-CFOUR", true]], "cfour_fock (cfour)": [[1704, "term-CFOUR_FOCK-CFOUR", true]], "cfour_freq_algorithm (cfour)": [[1704, "term-CFOUR_FREQ_ALGORITHM-CFOUR", true]], "cfour_frozen_core (cfour)": [[1704, "term-CFOUR_FROZEN_CORE-CFOUR", true]], "cfour_frozen_virt (cfour)": [[1704, "term-CFOUR_FROZEN_VIRT-CFOUR", true]], "cfour_gamma_abcd (cfour)": [[1704, "term-CFOUR_GAMMA_ABCD-CFOUR", true]], "cfour_genbas_1 (cfour)": [[1704, "term-CFOUR_GENBAS_1-CFOUR", true]], "cfour_genbas_2 (cfour)": [[1704, "term-CFOUR_GENBAS_2-CFOUR", true]], "cfour_genbas_3 (cfour)": [[1704, "term-CFOUR_GENBAS_3-CFOUR", true]], "cfour_genbas_4 (cfour)": [[1704, "term-CFOUR_GENBAS_4-CFOUR", true]], "cfour_geo_conv (cfour)": [[1704, "term-CFOUR_GEO_CONV-CFOUR", true]], "cfour_geo_maxcyc (cfour)": [[1704, "term-CFOUR_GEO_MAXCYC-CFOUR", true]], "cfour_geo_maxstep (cfour)": [[1704, "term-CFOUR_GEO_MAXSTEP-CFOUR", true]], "cfour_geo_method (cfour)": [[1704, "term-CFOUR_GEO_METHOD-CFOUR", true]], "cfour_giao (cfour)": [[1704, "term-CFOUR_GIAO-CFOUR", true]], "cfour_grid (cfour)": [[1704, "term-CFOUR_GRID-CFOUR", true]], "cfour_guess (cfour)": [[1704, "term-CFOUR_GUESS-CFOUR", true]], "cfour_hbar (cfour)": [[1704, "term-CFOUR_HBAR-CFOUR", true]], "cfour_hfstability (cfour)": [[1704, "term-CFOUR_HFSTABILITY-CFOUR", true]], "cfour_incore (cfour)": [[1704, "term-CFOUR_INCORE-CFOUR", true]], "cfour_input_mrcc (cfour)": [[1704, "term-CFOUR_INPUT_MRCC-CFOUR", true]], 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"term-CFOUR_NEGEVAL-CFOUR", true]], "cfour_newnorm (cfour)": [[1704, "term-CFOUR_NEWNORM-CFOUR", true]], "cfour_nonhf (cfour)": [[1704, "term-CFOUR_NONHF-CFOUR", true]], "cfour_ntop_tamp (cfour)": [[1704, "term-CFOUR_NTOP_TAMP-CFOUR", true]], "cfour_occupation (cfour)": [[1704, "term-CFOUR_OCCUPATION-CFOUR", true]], "cfour_omp_num_threads (cfour)": [[1704, "term-CFOUR_OMP_NUM_THREADS-CFOUR", true]], "cfour_open-shell (cfour)": [[1704, "term-CFOUR_OPEN-SHELL-CFOUR", true]], "cfour_opt_maxcyc (cfour)": [[1704, "term-CFOUR_OPT_MAXCYC-CFOUR", true]], "cfour_orbitals (cfour)": [[1704, "term-CFOUR_ORBITALS-CFOUR", true]], "cfour_pert_orb (cfour)": [[1704, "term-CFOUR_PERT_ORB-CFOUR", true]], "cfour_points (cfour)": [[1704, "term-CFOUR_POINTS-CFOUR", true]], "cfour_print (cfour)": [[1704, "term-CFOUR_PRINT-CFOUR", true]], "cfour_prop_integral (cfour)": [[1704, "term-CFOUR_PROP_INTEGRAL-CFOUR", true]], "cfour_props (cfour)": [[1704, "term-CFOUR_PROPS-CFOUR", true]], "cfour_qrhf_general (cfour)": [[1704, "term-CFOUR_QRHF_GENERAL-CFOUR", true]], "cfour_qrhf_orbital (cfour)": [[1704, "term-CFOUR_QRHF_ORBITAL-CFOUR", true]], "cfour_qrhfgues (cfour)": [[1704, "term-CFOUR_QRHFGUES-CFOUR", true]], "cfour_raman_int (cfour)": [[1704, "term-CFOUR_RAMAN_INT-CFOUR", true]], "cfour_raman_orb (cfour)": [[1704, "term-CFOUR_RAMAN_ORB-CFOUR", true]], "cfour_rdo (cfour)": [[1704, "term-CFOUR_RDO-CFOUR", true]], "cfour_reference (cfour)": [[1704, "term-CFOUR_REFERENCE-CFOUR", true]], "cfour_relativistic (cfour)": [[1704, "term-CFOUR_RELATIVISTIC-CFOUR", true]], "cfour_relax_dens (cfour)": [[1704, "term-CFOUR_RELAX_DENS-CFOUR", true]], "cfour_res_raman (cfour)": [[1704, "term-CFOUR_RES_RAMAN-CFOUR", true]], "cfour_restart_cc (cfour)": [[1704, "term-CFOUR_RESTART_CC-CFOUR", true]], "cfour_rot_evec (cfour)": [[1704, "term-CFOUR_ROT_EVEC-CFOUR", true]], "cfour_save_ints (cfour)": [[1704, "term-CFOUR_SAVE_INTS-CFOUR", true]], "cfour_scale_on (cfour)": [[1704, "term-CFOUR_SCALE_ON-CFOUR", 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"term-CFOUR_XFORM_TOL-CFOUR", true]], "cfour_yfield (cfour)": [[1704, "term-CFOUR_YFIELD-CFOUR", true]], "cfour_zfield (cfour)": [[1704, "term-CFOUR_ZFIELD-CFOUR", true]], "cg_solver() (in module psi4.driver.p4util)": [[335, "psi4.driver.p4util.cg_solver", false]], "chain_dot() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.chain_dot", false]], "change_file_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.change_file_namespace", false]], "char_table() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.char_table", false]], "character() (psi4.core.irreduciblerepresentation method)": [[91, "psi4.core.IrreducibleRepresentation.character", false]], "charactertable (class in psi4.core)": [[17, "psi4.core.CharacterTable", false]], "charge": [[1833, "index-2", false]], "charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.charge", false]], "charge-transfer": [[1837, "index-4", false]], "check_phases() (psi4.core.hf method)": [[84, "psi4.core.HF.check_phases", false]], "chemps2": [[1746, "index-0", false]], "cholesky (dfocc)": [[1704, "term-CHOLESKY-DFOCC", true]], "cholesky_factorize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.cholesky_factorize", false]], "cholesky_tolerance (dfocc)": [[1704, "term-CHOLESKY_TOLERANCE-DFOCC", true]], "cholesky_tolerance (fnocc)": [[1704, "term-CHOLESKY_TOLERANCE-FNOCC", true]], "cholesky_tolerance (scf)": [[1704, "term-CHOLESKY_TOLERANCE-SCF", true]], "ci": [[1755, "index-0", false], [1755, "index-1", false], [1755, "index-2", false], [1755, "index-3", false], [1755, "index-4", false], [1755, "index-5", false], [1789, "index-2", false]], "ci correlation energy": [[1776, "psivar-CI-CORRELATION-ENERGY", false]], "ci dipole": [[1776, "psivar-CI-DIPOLE", false]], "ci quadrupole": [[1776, "psivar-CI-QUADRUPOLE", false]], "ci root n -> root m dipole": [[1776, "psivar-CI-ROOT-n-ROOT-m-DIPOLE", false]], "ci root n -> root m quadrupole": [[1776, 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"term-CI_TYPE-GLOBALS", true]], "ciblks_print (detci)": [[1704, "term-CIBLKS_PRINT-DETCI", true]], "cin correlation energy": [[1776, "psivar-CIn-CORRELATION-ENERGY", false]], "cin total energy": [[1776, "psivar-CIn-TOTAL-ENERGY", false]], "cisd correlation energy": [[1776, "psivar-CISD-CORRELATION-ENERGY", false]], "cisd dipole": [[1776, "psivar-CISD-DIPOLE", false]], "cisd doubles energy": [[1776, "psivar-CISD-DOUBLES-ENERGY", false]], "cisd opposite-spin correlation energy": [[1776, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cisd quadrupole": [[1776, "psivar-CISD-QUADRUPOLE", false]], "cisd same-spin correlation energy": [[1776, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY", false]], "cisd singles energy": [[1776, "psivar-CISD-SINGLES-ENERGY", false]], "cisd total energy": [[1776, "psivar-CISD-TOTAL-ENERGY", false]], "cisdt correlation energy": [[1776, "psivar-CISDT-CORRELATION-ENERGY", false]], "cisdt total energy": [[1776, "psivar-CISDT-TOTAL-ENERGY", false]], "cisdtq correlation energy": [[1776, "psivar-CISDTQ-CORRELATION-ENERGY", false]], "cisdtq total energy": [[1776, "psivar-CISDTQ-TOTAL-ENERGY", false]], "citation() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.citation", false]], "citation() (psi4.core.functional method)": [[80, "psi4.core.Functional.citation", false]], "citation() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.citation", false]], "civector (class in psi4.core)": [[12, "psi4.core.CIVector", false]], "ciwavefunction (class in psi4.core)": [[13, "psi4.core.CIWavefunction", false]], "ck() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.Ck", false]], "clean() (in module psi4.core)": [[168, "psi4.core.clean", false]], "clean_options() (in module psi4.core)": [[169, "psi4.core.clean_options", false]], "clean_timers() (in module psi4.core)": [[170, "psi4.core.clean_timers", false]], "clean_variables() (in module psi4.core)": [[171, "psi4.core.clean_variables", false]], "cleanup_ci() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.cleanup_ci", false]], "cleanup_dpd() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.cleanup_dpd", false]], "clear() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.clear", false]], "clear() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.clear", false]], "clear() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.clear", false]], "clear_all() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.clear_all", false]], "clear_collocation_cache() (psi4.core.vbase method)": [[147, "psi4.core.VBase.clear_collocation_cache", false]], "clear_d_prev() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.clear_D_prev", false]], "clear_external_cpscf_perturbations() (psi4.core.hf method)": [[84, "psi4.core.HF.clear_external_cpscf_perturbations", false]], "clear_external_potentials() (psi4.core.hf method)": [[84, "psi4.core.HF.clear_external_potentials", false]], "clear_spaces() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.clear_spaces", false]], "clone() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.clone", false]], "clone() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.clone", false]], "clone() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.clone", false]], "clone() (psi4.core.vector method)": [[148, "psi4.core.Vector.clone", false]], "close() (psi4.core.io method)": [[86, "psi4.core.IO.close", false]], "close_io_files() (psi4.core.civector method)": [[12, "psi4.core.CIVector.close_io_files", false]], "close_outfile() (in module psi4.core)": [[172, "psi4.core.close_outfile", false]], "coef (psi4.core.salccomponent attribute)": [[134, "psi4.core.SalcComponent.coef", false]], "coef() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.coef", false]], "coldim() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.coldim", false]], "coldim() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.coldim", false]], "coldim() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.coldim", false]], "collapse_size (detci)": [[1704, "term-COLLAPSE_SIZE-DETCI", true]], "collapse_with_last (cceom)": [[1704, "term-COLLAPSE_WITH_LAST-CCEOM", true]], "collapse_with_last_cc3 (cceom)": [[1704, "term-COLLAPSE_WITH_LAST_CC3-CCEOM", true]], "collocation": [[1773, "index-0", false]], "collocation_size() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.collocation_size", false]], "colors (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.colors", false]], "cols() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.cols", false]], "com_fixed() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.com_fixed", false]], "comment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.comment", false]], "compare() (in module psi4)": [[2, "psi4.compare", false]], "compare_cubes() (in module psi4)": [[2, "psi4.compare_cubes", false]], "compare_fchkfiles() (in module psi4)": [[2, "psi4.compare_fchkfiles", false]], "compare_fchkfiles() (in module psi4.driver)": [[285, "psi4.driver.compare_fchkfiles", false]], "compare_fchkfiles() (in module psi4.driver.p4util)": [[336, "psi4.driver.p4util.compare_fchkfiles", false]], "compare_fcidumps() (in module psi4)": [[2, "psi4.compare_fcidumps", false]], "compare_fcidumps() (in module psi4.driver)": [[286, "psi4.driver.compare_fcidumps", false]], "compare_fcidumps() (in module psi4.driver.p4util)": [[337, "psi4.driver.p4util.compare_fcidumps", false]], "compare_integers() (in module psi4)": [[2, "psi4.compare_integers", false]], "compare_matrices() (in module psi4)": [[2, "psi4.compare_matrices", false]], "compare_moldenfiles() (in module psi4)": [[2, "psi4.compare_moldenfiles", false]], "compare_moldenfiles() (in module psi4.driver)": [[287, "psi4.driver.compare_moldenfiles", false]], "compare_moldenfiles() (in module psi4.driver.p4util)": [[338, "psi4.driver.p4util.compare_moldenfiles", false]], "compare_molrecs() (in module psi4)": [[2, "psi4.compare_molrecs", false]], "compare_recursive() (in module psi4)": [[2, "psi4.compare_recursive", false]], "compare_values() (in module psi4)": [[2, "psi4.compare_values", false]], "compare_vectors() (in module psi4)": [[2, "psi4.compare_vectors", false]], "compare_vibinfos() (in module psi4.driver.qcdb.vib)": [[383, "psi4.driver.qcdb.vib.compare_vibinfos", false]], "compare_vibinfos() (in module qcdb)": [[2, "qcdb.compare_vibinfos", false]], "compare_wavefunctions() (in module psi4)": [[2, "psi4.compare_wavefunctions", false]], "compilers": [[1781, "index-1", false]], "compiling": [[1738, "index-0", false]], "complete_basis_set()": [[1740, "index-0", false]], "complex_tolerance (cceom)": [[1704, "term-COMPLEX_TOLERANCE-CCEOM", true]], "compositejk (class in psi4.core)": [[18, "psi4.core.CompositeJK", false]], "comput_s2 (dfocc)": [[1704, "term-COMPUT_S2-DFOCC", true]], "compute() 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"psi4.core.ESPPropCalc.compute_esp_over_grid_in_memory", false]], "compute_field_over_grid_in_memory() (psi4.core.esppropcalc method)": [[70, "psi4.core.ESPPropCalc.compute_field_over_grid_in_memory", false]], "compute_fock_like_matrices() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.compute_fock_like_matrices", false]], "compute_functional() (psi4.core.functional method)": [[80, "psi4.core.Functional.compute_functional", false]], "compute_functional() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.compute_functional", false]], "compute_functions() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.compute_functions", false]], "compute_fvpi() (psi4.core.hf method)": [[84, "psi4.core.HF.compute_fvpi", false]], "compute_gradient() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.compute_gradient", false]], "compute_gradient() (psi4.core.vbase method)": [[147, "psi4.core.VBase.compute_gradient", false]], 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(psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.compute_list", false]], "compute_mp4_triples (fnocc)": [[1704, "term-COMPUTE_MP4_TRIPLES-FNOCC", true]], "compute_orbital_gradient() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.compute_orbital_gradient", false]], "compute_orbital_gradient() (psi4.core.hf method)": [[84, "psi4.core.HF.compute_orbital_gradient", false]], "compute_orbital_gradient() (psi4.core.rhf method)": [[128, "psi4.core.RHF.compute_orbital_gradient", false]], "compute_orbital_gradient() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.compute_orbital_gradient", false]], "compute_orbital_gradient() (psi4.core.uhf method)": [[145, "psi4.core.UHF.compute_orbital_gradient", false]], "compute_orbitals() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.compute_orbitals", false]], "compute_phi() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.compute_phi", false]], "compute_points() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.compute_points", false]], "compute_products() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.compute_products", false]], "compute_properties() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.compute_properties", false]], "compute_q() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.compute_Q", false]], "compute_qk() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.compute_Qk", false]], "compute_shell() (psi4.core.onebodyaoint method)": [[112, "psi4.core.OneBodyAOInt.compute_shell", false]], "compute_shell() (psi4.core.threecenteroverlapint method)": [[141, "psi4.core.ThreeCenterOverlapInt.compute_shell", false]], "compute_shell() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.compute_shell", false]], "compute_shell() (psi4.core.twoelectronint method)": [[144, "psi4.core.TwoElectronInt.compute_shell", false]], "compute_spin_contamination() (psi4.core.hf method)": [[84, "psi4.core.HF.compute_spin_contamination", false]], "compute_state_transfer() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.compute_state_transfer", false]], "compute_thc_factorization() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.compute_thc_factorization", false]], "compute_triples (fnocc)": [[1704, "term-COMPUTE_TRIPLES-FNOCC", true]], "compute_v() (psi4.core.vbase method)": [[147, "psi4.core.VBase.compute_V", false]], "compute_vx() (psi4.core.vbase method)": [[147, "psi4.core.VBase.compute_Vx", false]], "computed (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.computed", false]], "computed_shells_per_iter() (psi4.core.jk method)": [[92, "psi4.core.JK.computed_shells_per_iter", false]], "computeexternexterninteraction() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.computeExternExternInteraction", false]], "computenuclearenergy() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.computeNuclearEnergy", false]], "computepotentialmatrix() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.computePotentialMatrix", false]], "computer (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.computer", false]], "conda_prefix": [[1738, "index-20", false], [1738, "index-22", false], [1767, "envvar-CONDA_PREFIX", false]], "connectivity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.connectivity", false]], "consecutive_backsteps (optking)": [[1704, "term-CONSECUTIVE_BACKSTEPS-OPTKING", true]], "constrained": [[1802, "index-2", false]], "construct_from_pydict() (psi4.core.basisset static method)": [[8, "psi4.core.BasisSet.construct_from_pydict", false]], "contact": [[1781, "index-3", false]], "continuum solvation": [[1754, "index-0", false], [1803, "index-0", false]], "converged (psi4.core.localizer attribute)": [[97, "psi4.core.Localizer.converged", false]], "convergence criteria": [[1802, "index-3", false]], "convergenceerror": [[266, "psi4.driver.ConvergenceError", false]], "coord() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.coord", false]], "copy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.copy", false]], "copy() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.copy", false]], "copy() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.copy", false]], "copy() (psi4.core.vector method)": [[148, "psi4.core.Vector.copy", false]], "copy_file_from_scratch() (in module psi4.driver)": [[288, "psi4.driver.copy_file_from_scratch", false]], "copy_file_from_scratch() (in module psi4.driver.p4util)": [[339, "psi4.driver.p4util.copy_file_from_scratch", false]], "copy_file_to_scratch() (in module psi4.driver)": [[289, "psi4.driver.copy_file_to_scratch", false]], "copy_file_to_scratch() (in module 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"correlationfactor (class in psi4.core)": [[19, "psi4.core.CorrelationFactor", false]], "correlationtable (class in psi4.core)": [[20, "psi4.core.CorrelationTable", false]], "cosmo": [[1754, "index-0", false]], "cosx_basis_tolerance (scf)": [[1704, "term-COSX_BASIS_TOLERANCE-SCF", true]], "cosx_density_tolerance (scf)": [[1704, "term-COSX_DENSITY_TOLERANCE-SCF", true]], "cosx_ints_tolerance (scf)": [[1704, "term-COSX_INTS_TOLERANCE-SCF", true]], "cosx_maxiter_final (scf)": [[1704, "term-COSX_MAXITER_FINAL-SCF", true]], "cosx_overlap_fitting (scf)": [[1704, "term-COSX_OVERLAP_FITTING-SCF", true]], "cosx_pruning_scheme (scf)": [[1704, "term-COSX_PRUNING_SCHEME-SCF", true]], "cosx_radial_points_final (scf)": [[1704, "term-COSX_RADIAL_POINTS_FINAL-SCF", true]], "cosx_radial_points_initial (scf)": [[1704, "term-COSX_RADIAL_POINTS_INITIAL-SCF", true]], "cosx_spherical_points_final (scf)": [[1704, "term-COSX_SPHERICAL_POINTS_FINAL-SCF", true]], "cosx_spherical_points_initial (scf)": [[1704, "term-COSX_SPHERICAL_POINTS_INITIAL-SCF", true]], "cotton-ordering": [[1833, "index-6", false]], "coulomb() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.coulomb", false]], "count() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.count", false]], "counterpoise correction": [[1794, "index-1", false]], "coupled_induction (sapt)": [[1704, "term-COUPLED_INDUCTION-SAPT", true]], "coupling (psimrcc)": [[1704, "term-COUPLING-PSIMRCC", true]], "coupling_terms (psimrcc)": [[1704, "term-COUPLING_TERMS-PSIMRCC", true]], "covalent_connect (optking)": [[1704, "term-COVALENT_CONNECT-OPTKING", true]], "cp": [[1794, "index-1", false]], "cp (psi4.driver.driver_nbody.bsseenum attribute)": [[1794, "psi4.driver.driver_nbody.BsseEnum.cp", false]], "cp-corrected 2-body interaction energy": [[1776, "psivar-CP-CORRECTED-2-BODY-INTERACTION-ENERGY", false]], "cphf_converged() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_converged", false]], "cphf_hx() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_Hx", false]], "cphf_mem_safety_factor (cphf)": [[1704, "term-CPHF_MEM_SAFETY_FACTOR-CPHF", true]], "cphf_r_convergence (fisapt)": [[1704, "term-CPHF_R_CONVERGENCE-FISAPT", true]], "cphf_r_convergence (sapt)": [[1704, "term-CPHF_R_CONVERGENCE-SAPT", true]], "cphf_solve() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_solve", false]], "cphf_tasks (cphf)": [[1704, "term-CPHF_TASKS-CPHF", true]], "cppe": [[1749, "index-0", false]], "crashclean() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.crashclean", false]], "cray_add_rpath": [[1738, "envvar-CRAY_ADD_RPATH", false]], "craype_link_type": [[1738, "envvar-CRAYPE_LINK_TYPE", false]], "create_matrices() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.create_matrices", false]], "create_matrices() (psi4.core.multipolesymmetry method)": [[108, "psi4.core.MultipoleSymmetry.create_matrices", false]], "create_matrix() (psi4.core.matrixfactory method)": [[101, "psi4.core.MatrixFactory.create_matrix", false]], "create_plugin() (in module psi4.driver)": [[290, "psi4.driver.create_plugin", false]], "create_psi4_string_from_molecule() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.create_psi4_string_from_molecule", false]], "cross() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.cross", false]], "ct() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.Ct", false]], "cube": [[1750, "index-0", false]], "cubeprop": [[1750, "index-0", false]], "cubeprop() (in module psi4.driver)": [[291, "psi4.driver.cubeprop", false]], "cubeprop() (in module psi4.driver.p4util)": [[341, "psi4.driver.p4util.cubeprop", false]], "cubeprop_basis_functions (globals)": [[1704, "term-CUBEPROP_BASIS_FUNCTIONS-GLOBALS", true]], "cubeprop_filepath (globals)": [[1704, "term-CUBEPROP_FILEPATH-GLOBALS", true]], "cubeprop_isocontour_threshold (globals)": [[1704, "term-CUBEPROP_ISOCONTOUR_THRESHOLD-GLOBALS", true]], "cubeprop_orbitals (globals)": [[1704, "term-CUBEPROP_ORBITALS-GLOBALS", true]], "cubeprop_tasks (globals)": [[1704, "term-CUBEPROP_TASKS-GLOBALS", true]], "cubeproperties (class in psi4.core)": [[21, "psi4.core.CubeProperties", false]], "cubic_basis_tolerance (fisapt)": [[1704, "term-CUBIC_BASIS_TOLERANCE-FISAPT", true]], "cubic_basis_tolerance (globals)": [[1704, "term-CUBIC_BASIS_TOLERANCE-GLOBALS", true]], "cubic_block_max_points (fisapt)": [[1704, "term-CUBIC_BLOCK_MAX_POINTS-FISAPT", true]], "cubic_block_max_points (globals)": [[1704, "term-CUBIC_BLOCK_MAX_POINTS-GLOBALS", true]], "cubic_grid_overage (fisapt)": [[1704, "term-CUBIC_GRID_OVERAGE-FISAPT", true]], "cubic_grid_overage (globals)": [[1704, "term-CUBIC_GRID_OVERAGE-GLOBALS", true]], "cubic_grid_spacing (fisapt)": [[1704, "term-CUBIC_GRID_SPACING-FISAPT", true]], "cubic_grid_spacing (globals)": [[1704, "term-CUBIC_GRID_SPACING-GLOBALS", true]], "cuhf (class in psi4.core)": [[14, "psi4.core.CUHF", false]], "current correlation energy": [[1776, "psivar-CURRENT-CORRELATION-ENERGY", false]], "current 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"psivar-CUSTOM-SCS-LCCD-CORRELATION-ENERGY", false]], "custom scs-lccd total energy": [[1776, "psivar-CUSTOM-SCS-LCCD-TOTAL-ENERGY", false]], "custom scs-mp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY", false]], "custom scs-mp2 total energy": [[1776, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY", false]], "custom scs-mp2.5 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY", false]], "custom scs-mp2.5 total energy": [[1776, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY", false]], "custom scs-mp3 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY", false]], "custom scs-mp3 total energy": [[1776, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY", false]], "custom scs-olccd correlation energy": [[1776, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY", false]], "custom scs-olccd total energy": [[1776, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY", false]], "custom scs-omp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY", false]], "custom scs-omp2 total energy": [[1776, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY", false]], "custom scs-omp2.5 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY", false]], "custom scs-omp2.5 total energy": [[1776, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY", false]], "custom scs-omp3 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY", false]], "custom scs-omp3 total energy": [[1776, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY", false]], "custom scs-oremp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY", false]], "custom scs-oremp2 total energy": [[1776, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY", false]], "custom scs-remp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY", false]], "custom scs-remp2 total energy": [[1776, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY", false]], "custom_coords (optking)": [[1704, "term-CUSTOM_COORDS-OPTKING", true]], "cutoff (dfocc)": [[1704, "term-CUTOFF-DFOCC", true]], "cutoff (occ)": [[1704, "term-CUTOFF-OCC", true]], "cutoff_amps_print (adc)": [[1704, "term-CUTOFF_AMPS_PRINT-ADC", true]], "d() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.d", false]], "d() (psi4.core.jk method)": [[92, "psi4.core.JK.D", false]], "d_conv (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.d_conv", false]], "d_convergence (mcscf)": [[1704, "term-D_CONVERGENCE-MCSCF", true]], "d_convergence (scf)": [[1704, "term-D_CONVERGENCE-SCF", true]], "d_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.D_vector", false]], "da() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Da", false]], "da() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da", false]], "da_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da_subset", false]], "damp_induced (pe)": [[1704, "term-DAMP_INDUCED-PE", true]], "damp_multipole (pe)": [[1704, "term-DAMP_MULTIPOLE-PE", true]], "damping": [[1838, "index-2", false]], "damping_convergence (scf)": [[1704, "term-DAMPING_CONVERGENCE-SCF", true]], "damping_factor_induced (pe)": [[1704, "term-DAMPING_FACTOR_INDUCED-PE", true]], "damping_factor_multipole (pe)": [[1704, "term-DAMPING_FACTOR_MULTIPOLE-PE", true]], "damping_percentage (dct)": [[1704, "term-DAMPING_PERCENTAGE-DCT", true]], "damping_percentage (psimrcc)": [[1704, "term-DAMPING_PERCENTAGE-PSIMRCC", true]], "damping_percentage (scf)": [[1704, "term-DAMPING_PERCENTAGE-SCF", true]], "damping_update() (psi4.core.hf method)": [[84, "psi4.core.HF.damping_update", false]], "dao() (psi4.core.vbase method)": [[147, "psi4.core.VBase.Dao", false]], "dashcoeff_supplement (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashcoeff_supplement", false]], "dashcoeff_supplement (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashcoeff_supplement", false]], "dashlevel (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashlevel", false]], "dashlevel (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel", false]], "dashlevel_citation (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashlevel_citation", false]], "dashlevel_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel_citation", false]], "dashparams (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashparams", false]], "dashparams (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams", false]], "dashparams_citation (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashparams_citation", false]], "dashparams_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams_citation", false]], "dasum() (in module psi4.core)": [[22, "psi4.core.DASUM", false]], "database()": [[1752, "index-0", false], [1752, "index-3", false], [1752, "index-4", false], [1835, "index-0", false]], "database() (in module psi4.driver.wrapper_database)": [[1752, "psi4.driver.wrapper_database.database", false]], "davidson_solver() (in module psi4.driver.p4util)": [[342, "psi4.driver.p4util.davidson_solver", false]], "daxpy() (in module psi4.core)": [[23, "psi4.core.DAXPY", false]], "db()": [[1752, "index-0", false]], "db() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Db", false]], "db() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db", false]], "db_name database mean absolute deviation": [[1776, "psivar-db_name-DATABASE-MEAN-ABSOLUTE-DEVIATION", false]], "db_name database mean signed deviation": [[1776, "psivar-db_name-DATABASE-MEAN-SIGNED-DEVIATION", false]], "db_name database root-mean-square deviation": [[1776, "psivar-db_name-DATABASE-ROOT-MEAN-SQUARE-DEVIATION", false]], "db_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db_subset", false]], "dcalc() (psi4.core.civector method)": [[12, "psi4.core.CIVector.dcalc", false]], "dcopy() (in module psi4.core)": [[24, "psi4.core.DCOPY", false]], "dct": [[1753, "index-0", false]], "dct lambda energy": [[1776, "psivar-DCT-LAMBDA-ENERGY", false]], "dct scf energy": [[1776, "psivar-DCT-SCF-ENERGY", false]], "dct three-particle energy": [[1776, "psivar-DCT-THREE-PARTICLE-ENERGY", false]], "dct total energy": [[1776, "psivar-DCT-TOTAL-ENERGY", false]], "dct() (in module psi4.core)": [[173, "psi4.core.dct", false]], "dct_functional (dct)": [[1704, "term-DCT_FUNCTIONAL-DCT", true]], "dct_guess (dct)": [[1704, "term-DCT_GUESS-DCT", true]], "dct_type (dct)": [[1704, "term-DCT_TYPE-DCT", true]], "dd solvation energy": [[1776, "psivar-DD-SOLVATION-ENERGY", false]], "dd_density_integral() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.dd_density_integral", false]], "ddot() (in module psi4.core)": [[25, "psi4.core.DDOT", false]], "ddx": [[1754, "index-0", false]], "ddx (globals)": [[1704, "term-DDX-GLOBALS", true]], "ddx_diis_max_vecs (ddx)": [[1704, "term-DDX_DIIS_MAX_VECS-DDX", true]], "ddx_eta (ddx)": [[1704, "term-DDX_ETA-DDX", true]], "ddx_fmm (ddx)": [[1704, "term-DDX_FMM-DDX", true]], "ddx_fmm_local_lmax (ddx)": [[1704, "term-DDX_FMM_LOCAL_LMAX-DDX", true]], "ddx_fmm_multipole_lmax (ddx)": [[1704, "term-DDX_FMM_MULTIPOLE_LMAX-DDX", true]], "ddx_incore (ddx)": [[1704, "term-DDX_INCORE-DDX", true]], "ddx_lmax (ddx)": [[1704, "term-DDX_LMAX-DDX", true]], "ddx_logfile (ddx)": [[1704, "term-DDX_LOGFILE-DDX", true]], "ddx_maxiter (ddx)": [[1704, "term-DDX_MAXITER-DDX", true]], "ddx_model (ddx)": [[1704, "term-DDX_MODEL-DDX", true]], "ddx_n_lebedev (ddx)": [[1704, "term-DDX_N_LEBEDEV-DDX", true]], "ddx_radii (ddx)": [[1704, "term-DDX_RADII-DDX", true]], "ddx_radii_scaling (ddx)": [[1704, "term-DDX_RADII_SCALING-DDX", true]], "ddx_radii_set (ddx)": [[1704, "term-DDX_RADII_SET-DDX", true]], "ddx_shift (ddx)": [[1704, "term-DDX_SHIFT-DDX", true]], "ddx_solute_radial_points (ddx)": [[1704, "term-DDX_SOLUTE_RADIAL_POINTS-DDX", true]], "ddx_solute_spherical_points (ddx)": [[1704, "term-DDX_SOLUTE_SPHERICAL_POINTS-DDX", true]], "ddx_solvation_convergence (ddx)": [[1704, "term-DDX_SOLVATION_CONVERGENCE-DDX", true]], "ddx_solvent (ddx)": [[1704, "term-DDX_SOLVENT-DDX", true]], "ddx_solvent_epsilon (ddx)": [[1704, "term-DDX_SOLVENT_EPSILON-DDX", true]], "ddx_solvent_epsilon_optical (ddx)": [[1704, "term-DDX_SOLVENT_EPSILON_OPTICAL-DDX", true]], "ddx_solvent_kappa (ddx)": [[1704, "term-DDX_SOLVENT_KAPPA-DDX", true]], "deactivate_all_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.deactivate_all_fragments", false]], "debug (ccdensity)": [[1704, "term-DEBUG-CCDENSITY", true]], "debug (cphf)": [[1704, "term-DEBUG-CPHF", true]], "debug (globals)": [[1704, "term-DEBUG-GLOBALS", true]], "deep_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.deep_copy", false]], "default (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.Default", false]], "default auxiliary": [[1732, "index-0", false]], "defines (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.defines", false]], "degen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.degen", false]], "del_array_variable() (in module psi4.core)": [[174, "psi4.core.del_array_variable", false]], "del_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_array_variable", false]], "del_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_potential_variable", false]], "del_scalar_variable() (in module psi4.core)": [[175, "psi4.core.del_scalar_variable", false]], "del_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_scalar_variable", false]], "del_variable() (in module psi4.core)": [[176, "psi4.core.del_variable", false]], "del_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_variable", false]], "delete_tei (cctransort)": [[1704, "term-DELETE_TEI-CCTRANSORT", true]], "delta correction": [[1740, "index-0", false]], "delta() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.delta", false]], "denominator_algorithm (sapt)": [[1704, "term-DENOMINATOR_ALGORITHM-SAPT", true]], "denominator_delta (sapt)": [[1704, "term-DENOMINATOR_DELTA-SAPT", true]], "denominator_occ() (psi4.core.laplacedenominator method)": [[95, "psi4.core.LaplaceDenominator.denominator_occ", false]], "denominator_occ() (psi4.core.tlaplacedenominator method)": [[140, "psi4.core.TLaplaceDenominator.denominator_occ", false]], "denominator_vir() (psi4.core.laplacedenominator method)": [[95, "psi4.core.LaplaceDenominator.denominator_vir", false]], "denominator_vir() (psi4.core.tlaplacedenominator method)": [[140, "psi4.core.TLaplaceDenominator.denominator_vir", false]], "density-fitting": [[1756, "index-0", false], [1771, "index-1", false]], "density_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.density_cutoff", false]], "density_cutoff() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.density_cutoff", false]], "density_integral() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.density_integral", false]], "density_tolerance() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.density_tolerance", false]], "deriv (class in psi4.core)": [[61, "psi4.core.Deriv", false]], "deriv() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.deriv", false]], "deriv() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.deriv", false]], "derivcalctype (class in psi4.core)": [[62, "psi4.core.DerivCalcType", false]], "dertype (efp)": [[1704, "term-DERTYPE-EFP", true]], "dertype (globals)": [[1704, "term-DERTYPE-GLOBALS", true]], "descending (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.Descending", false]], "description (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.description", false]], "description (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.description", false]], "description() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.description", false]], "description() (psi4.core.functional method)": [[80, "psi4.core.Functional.description", false]], "description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.description", false]], "detci avg dvec norm": [[1776, "psivar-DETCI-AVG-DVEC-NORM", false]], "detci() (in module psi4.core)": [[177, "psi4.core.detci", false]], "detci_freeze_core (detci)": [[1704, "term-DETCI_FREEZE_CORE-DETCI", true]], "df-ccsd(t)": [[1771, "index-1", false]], "df-mp2": [[1756, "index-0", false], [1756, "index-1", false]], "df_basis_cc (fnocc)": [[1704, "term-DF_BASIS_CC-FNOCC", true]], "df_basis_cc (globals)": [[1704, "term-DF_BASIS_CC-GLOBALS", true]], "df_basis_dct (dct)": [[1704, "term-DF_BASIS_DCT-DCT", true]], "df_basis_elst (sapt)": [[1704, "term-DF_BASIS_ELST-SAPT", true]], "df_basis_ep2 (dfep2)": [[1704, "term-DF_BASIS_EP2-DFEP2", true]], "df_basis_guess (scf)": [[1704, "term-DF_BASIS_GUESS-SCF", true]], "df_basis_mcscf (detci)": [[1704, "term-DF_BASIS_MCSCF-DETCI", true]], "df_basis_mp2 (dfmp2)": [[1704, "term-DF_BASIS_MP2-DFMP2", true]], "df_basis_mp2 (dlpno)": [[1704, "term-DF_BASIS_MP2-DLPNO", true]], "df_basis_sad (scf)": [[1704, "term-DF_BASIS_SAD-SCF", true]], "df_basis_sapt (sapt)": [[1704, "term-DF_BASIS_SAPT-SAPT", true]], "df_basis_scf (cphf)": [[1704, "term-DF_BASIS_SCF-CPHF", true]], "df_basis_scf (scf)": [[1704, "term-DF_BASIS_SCF-SCF", true]], "df_bump_r0 (scf)": [[1704, "term-DF_BUMP_R0-SCF", true]], "df_bump_r1 (scf)": [[1704, "term-DF_BUMP_R1-SCF", true]], "df_domains (scf)": [[1704, "term-DF_DOMAINS-SCF", true]], "df_fitting_condition (scf)": [[1704, "term-DF_FITTING_CONDITION-SCF", true]], "df_ints_io (dfmp2)": [[1704, "term-DF_INTS_IO-DFMP2", true]], "df_ints_io (scf)": [[1704, "term-DF_INTS_IO-SCF", true]], "df_ints_num_threads (dfmp2)": [[1704, "term-DF_INTS_NUM_THREADS-DFMP2", true]], "df_ints_num_threads (scf)": [[1704, "term-DF_INTS_NUM_THREADS-SCF", true]], "df_metric (scf)": [[1704, "term-DF_METRIC-SCF", true]], "df_scf_guess (scf)": [[1704, "term-DF_SCF_GUESS-SCF", true]], "df_theta (scf)": [[1704, "term-DF_THETA-SCF", true]], "dfcc (fnocc)": [[1704, "term-DFCC-FNOCC", true]], "dfep2wavefunction (class in psi4.core)": [[26, "psi4.core.DFEP2Wavefunction", false]], "dfh() (psi4.core.memdfjk method)": [[102, "psi4.core.MemDFJK.dfh", false]], "dfhelper (class in psi4.core)": [[27, "psi4.core.DFHelper", false]], "dfmp2() (in module psi4.core)": [[178, "psi4.core.dfmp2", false]], "dfmp2_mem_factor (dfmp2)": [[1704, "term-DFMP2_MEM_FACTOR-DFMP2", true]], "dfmp2_p2_tolerance (dfmp2)": [[1704, "term-DFMP2_P2_TOLERANCE-DFMP2", true]], "dfmp2_p_tolerance (dfmp2)": [[1704, "term-DFMP2_P_TOLERANCE-DFMP2", true]], "dfocc() (in module psi4.core)": [[179, "psi4.core.dfocc", false]], "dfsomcscf (class in psi4.core)": [[28, "psi4.core.DFSOMCSCF", false]], "dft": [[1757, "index-0", false], [1758, "index-0", false], [1784, "index-0", false]], "dft dipole gradient": [[1776, "psivar-DFT-DIPOLE-GRADIENT", false]], "dft functional total energy": [[1776, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", false]], "dft total energy": [[1776, "psivar-DFT-TOTAL-ENERGY", false]], "dft total gradient": [[1776, "psivar-DFT-TOTAL-GRADIENT", false]], "dft total hessian": [[1776, "psivar-DFT-TOTAL-HESSIAN", false]], "dft vv10 energy": [[1776, "psivar-DFT-VV10-ENERGY", false]], "dft xc energy": [[1776, "psivar-DFT-XC-ENERGY", false]], "dft_alpha (scf)": [[1704, "term-DFT_ALPHA-SCF", true]], "dft_alpha_c (scf)": [[1704, "term-DFT_ALPHA_C-SCF", true]], "dft_basis_tolerance (scf)": [[1704, "term-DFT_BASIS_TOLERANCE-SCF", true]], "dft_block_max_points (scf)": [[1704, "term-DFT_BLOCK_MAX_POINTS-SCF", true]], "dft_block_max_radius (scf)": [[1704, "term-DFT_BLOCK_MAX_RADIUS-SCF", true]], "dft_block_min_points (scf)": [[1704, "term-DFT_BLOCK_MIN_POINTS-SCF", true]], "dft_block_scheme (scf)": [[1704, "term-DFT_BLOCK_SCHEME-SCF", true]], "dft_bs_radius_alpha (scf)": [[1704, "term-DFT_BS_RADIUS_ALPHA-SCF", true]], "dft_density_tolerance (scf)": [[1704, "term-DFT_DENSITY_TOLERANCE-SCF", true]], "dft_dispersion_parameters (scf)": [[1704, "term-DFT_DISPERSION_PARAMETERS-SCF", true]], "dft_grac_alpha (scf)": [[1704, "term-DFT_GRAC_ALPHA-SCF", true]], "dft_grac_beta (scf)": [[1704, "term-DFT_GRAC_BETA-SCF", true]], "dft_grac_c_func (scf)": [[1704, "term-DFT_GRAC_C_FUNC-SCF", true]], "dft_grac_shift (scf)": [[1704, "term-DFT_GRAC_SHIFT-SCF", true]], "dft_grac_x_func (scf)": [[1704, "term-DFT_GRAC_X_FUNC-SCF", true]], "dft_grid_name (scf)": [[1704, "term-DFT_GRID_NAME-SCF", true]], "dft_nuclear_scheme (scf)": [[1704, "term-DFT_NUCLEAR_SCHEME-SCF", true]], "dft_omega (scf)": [[1704, "term-DFT_OMEGA-SCF", true]], "dft_omega_c (scf)": [[1704, "term-DFT_OMEGA_C-SCF", true]], "dft_pruning_alpha (scf)": [[1704, "term-DFT_PRUNING_ALPHA-SCF", true]], "dft_pruning_scheme (scf)": [[1704, "term-DFT_PRUNING_SCHEME-SCF", true]], "dft_radial_points (scf)": [[1704, "term-DFT_RADIAL_POINTS-SCF", true]], "dft_radial_scheme (scf)": [[1704, "term-DFT_RADIAL_SCHEME-SCF", true]], "dft_remove_distant_points (scf)": [[1704, "term-DFT_REMOVE_DISTANT_POINTS-SCF", true]], "dft_spherical_points (scf)": [[1704, "term-DFT_SPHERICAL_POINTS-SCF", true]], "dft_spherical_scheme (scf)": [[1704, "term-DFT_SPHERICAL_SCHEME-SCF", true]], "dft_v2_rho_cutoff (scf)": [[1704, "term-DFT_V2_RHO_CUTOFF-SCF", true]], "dft_vv10_b (scf)": [[1704, "term-DFT_VV10_B-SCF", true]], "dft_vv10_c (scf)": [[1704, "term-DFT_VV10_C-SCF", true]], "dft_vv10_postscf (scf)": [[1704, "term-DFT_VV10_POSTSCF-SCF", true]], "dft_vv10_radial_points (scf)": [[1704, "term-DFT_VV10_RADIAL_POINTS-SCF", true]], "dft_vv10_rho_cutoff (scf)": [[1704, "term-DFT_VV10_RHO_CUTOFF-SCF", true]], "dft_vv10_spherical_points (scf)": [[1704, "term-DFT_VV10_SPHERICAL_POINTS-SCF", true]], "dft_weights_tolerance (scf)": [[1704, "term-DFT_WEIGHTS_TOLERANCE-SCF", true]], "dftd3": [[1759, "index-0", false]], "dftd4": [[1759, "index-0", false]], "dftensor (class in psi4.core)": [[30, "psi4.core.DFTensor", false]], "dftgrid (class in psi4.core)": [[29, "psi4.core.DFTGrid", false]], "dftnl": [[1760, "index-0", false]], "dgbmv() (in module psi4.core)": [[31, "psi4.core.DGBMV", false]], "dgeev() (in module psi4.core)": [[32, "psi4.core.DGEEV", false]], "dgemm() (in module psi4.core)": [[33, "psi4.core.DGEMM", false]], "dgemv() (in module psi4.core)": [[34, "psi4.core.DGEMV", false]], "dger() (in module psi4.core)": [[35, "psi4.core.DGER", false]], "dgetrf() (in module psi4.core)": [[36, "psi4.core.DGETRF", false]], "dgetri() (in module psi4.core)": [[37, "psi4.core.DGETRI", false]], "dgetrs() (in module psi4.core)": [[38, "psi4.core.DGETRS", false]], "dhf() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.dHF", false]], "diag_h() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.diag_h", false]], "diag_method (detci)": [[1704, "term-DIAG_METHOD-DETCI", true]], "diagonal_ccsd_t (psimrcc)": [[1704, "term-DIAGONAL_CCSD_T-PSIMRCC", true]], "diagonalize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.diagonalize", false]], "diagonalize_heff (psimrcc)": [[1704, "term-DIAGONALIZE_HEFF-PSIMRCC", true]], "diagonalizeorder (class in psi4.core)": [[63, "psi4.core.DiagonalizeOrder", false]], "die_if_not_converged (globals)": [[1704, "term-DIE_IF_NOT_CONVERGED-GLOBALS", true]], "diis": [[1838, "index-2", false]], "diis (ccenergy)": [[1704, "term-DIIS-CCENERGY", true]], "diis (cclambda)": [[1704, "term-DIIS-CCLAMBDA", true]], "diis (ccresponse)": [[1704, "term-DIIS-CCRESPONSE", true]], "diis (class in psi4.driver.p4util)": [[321, "psi4.driver.p4util.DIIS", false]], "diis (detci)": [[1704, "term-DIIS-DETCI", true]], "diis (mcscf)": [[1704, "term-DIIS-MCSCF", true]], "diis (scf)": [[1704, "term-DIIS-SCF", true]], "diis() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.diis", false]], "diis() (psi4.core.hf method)": [[84, "psi4.core.HF.diis", false]], "diis() (psi4.core.rhf method)": [[128, "psi4.core.RHF.diis", false]], "diis() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.diis", false]], "diis() (psi4.core.uhf method)": [[145, "psi4.core.UHF.diis", false]], "diis_enabled_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_enabled_", false]], "diis_freq (detci)": [[1704, "term-DIIS_FREQ-DETCI", true]], "diis_manager_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_manager_", false]], "diis_max_vecs (dct)": [[1704, "term-DIIS_MAX_VECS-DCT", true]], "diis_max_vecs (detci)": [[1704, "term-DIIS_MAX_VECS-DETCI", true]], "diis_max_vecs (fnocc)": [[1704, "term-DIIS_MAX_VECS-FNOCC", true]], "diis_max_vecs (mcscf)": [[1704, "term-DIIS_MAX_VECS-MCSCF", true]], "diis_max_vecs (occ)": [[1704, "term-DIIS_MAX_VECS-OCC", true]], "diis_max_vecs (psimrcc)": [[1704, "term-DIIS_MAX_VECS-PSIMRCC", true]], "diis_max_vecs (scf)": [[1704, "term-DIIS_MAX_VECS-SCF", true]], "diis_min_vecs (dct)": [[1704, "term-DIIS_MIN_VECS-DCT", true]], "diis_min_vecs (detci)": [[1704, "term-DIIS_MIN_VECS-DETCI", true]], "diis_min_vecs (occ)": [[1704, "term-DIIS_MIN_VECS-OCC", true]], "diis_min_vecs (scf)": [[1704, "term-DIIS_MIN_VECS-SCF", true]], "diis_rms_error (scf)": [[1704, "term-DIIS_RMS_ERROR-SCF", true]], "diis_start (psimrcc)": [[1704, "term-DIIS_START-PSIMRCC", true]], "diis_start (scf)": [[1704, "term-DIIS_START-SCF", true]], "diis_start_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_start_", false]], "diis_start_convergence (dct)": [[1704, "term-DIIS_START_CONVERGENCE-DCT", true]], "diis_start_iter (detci)": [[1704, "term-DIIS_START_ITER-DETCI", true]], "dim() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.dim", false]], "dim() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.dim", false]], "dim() (psi4.core.vector method)": [[148, "psi4.core.Vector.dim", false]], "dimension (class in psi4.core)": [[64, "psi4.core.Dimension", false]], "dimpi() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.dimpi", false]], "dimpi() (psi4.core.vector method)": [[148, "psi4.core.Vector.dimpi", false]], "dipmom (detci)": [[1704, "term-DIPMOM-DETCI", true]], "dipmom (fnocc)": [[1704, "term-DIPMOM-FNOCC", true]], "dipole_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.dipole_grad", false]], "dipoleint (class in psi4.core)": [[65, "psi4.core.DipoleInt", false]], "directjk (class in psi4.core)": [[66, "psi4.core.DirectJK", false]], "disksomcscf (class in psi4.core)": [[67, "psi4.core.DiskSOMCSCF", false]], "disp (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.disp", false]], "disp (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.disp", false]], "disp() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.disp", false]], "disp_size (findif)": [[1704, "term-DISP_SIZE-FINDIF", true]], "dispersion (class in psi4.core)": [[68, "psi4.core.Dispersion", false]], "dispersion correction energy": [[1776, "psivar-DISPERSION-CORRECTION-ENERGY", false]], "distance() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.distance", false]], "distance_matrix() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.distance_matrix", false]], "distributed multipole analysis": [[1775, "index-0", false]], "distributed_matrix (scf)": [[1704, "term-DISTRIBUTED_MATRIX-SCF", true]], "divide() (psi4.core.civector method)": [[12, "psi4.core.CIVector.divide", false]], "dkh": [[1762, "index-0", false]], "dkh_order (globals)": [[1704, "term-DKH_ORDER-GLOBALS", true]], "dlpno() (in module psi4.core)": [[180, "psi4.core.dlpno", false]], "dlpno-mp2": [[1763, "index-0", false], [1763, "index-1", false]], "dlpno_algorithm (dlpno)": [[1704, "term-DLPNO_ALGORITHM-DLPNO", true]], "dlpno_local_orbitals (dlpno)": [[1704, "term-DLPNO_LOCAL_ORBITALS-DLPNO", true]], "dlpno_maxiter (dlpno)": [[1704, "term-DLPNO_MAXITER-DLPNO", true]], "dma": [[1775, "index-0", false]], "dma distributed multipoles": [[1776, "psivar-DMA-DISTRIBUTED-MULTIPOLES", false]], "dma total multipoles": [[1776, "psivar-DMA-TOTAL-MULTIPOLES", false]], "dmrg() (in module psi4.core)": [[181, "psi4.core.dmrg", false]], "dmrg-caspt2 total energy": [[1776, "psivar-DMRG-CASPT2-TOTAL-ENERGY", false]], "dmrg-scf total energy": [[1776, "psivar-DMRG-SCF-TOTAL-ENERGY", false]], "dmrg_caspt2_calc (dmrg)": [[1704, "term-DMRG_CASPT2_CALC-DMRG", true]], "dmrg_caspt2_imag (dmrg)": [[1704, "term-DMRG_CASPT2_IMAG-DMRG", true]], "dmrg_caspt2_ipea (dmrg)": [[1704, "term-DMRG_CASPT2_IPEA-DMRG", true]], "dmrg_caspt2_orbs (dmrg)": [[1704, "term-DMRG_CASPT2_ORBS-DMRG", true]], "dmrg_diis (dmrg)": [[1704, "term-DMRG_DIIS-DMRG", true]], "dmrg_diis_write (dmrg)": [[1704, "term-DMRG_DIIS_WRITE-DMRG", true]], "dmrg_excitation (dmrg)": [[1704, "term-DMRG_EXCITATION-DMRG", true]], "dmrg_irrep (dmrg)": [[1704, "term-DMRG_IRREP-DMRG", true]], "dmrg_local_init (dmrg)": [[1704, "term-DMRG_LOCAL_INIT-DMRG", true]], "dmrg_molden_write (dmrg)": [[1704, "term-DMRG_MOLDEN_WRITE-DMRG", true]], "dmrg_mps_write (dmrg)": [[1704, "term-DMRG_MPS_WRITE-DMRG", true]], "dmrg_multiplicity (dmrg)": [[1704, "term-DMRG_MULTIPLICITY-DMRG", true]], "dmrg_opdm_ao_print (dmrg)": [[1704, "term-DMRG_OPDM_AO_PRINT-DMRG", true]], "dmrg_print_corr (dmrg)": [[1704, "term-DMRG_PRINT_CORR-DMRG", true]], "dmrg_scf_active_space (dmrg)": [[1704, "term-DMRG_SCF_ACTIVE_SPACE-DMRG", true]], "dmrg_scf_diis_thr (dmrg)": [[1704, "term-DMRG_SCF_DIIS_THR-DMRG", true]], "dmrg_scf_grad_thr (dmrg)": [[1704, "term-DMRG_SCF_GRAD_THR-DMRG", true]], "dmrg_scf_max_iter (dmrg)": [[1704, "term-DMRG_SCF_MAX_ITER-DMRG", true]], "dmrg_scf_state_avg (dmrg)": [[1704, "term-DMRG_SCF_STATE_AVG-DMRG", true]], "dmrg_sweep_dvdson_rtol (dmrg)": [[1704, "term-DMRG_SWEEP_DVDSON_RTOL-DMRG", true]], "dmrg_sweep_energy_conv (dmrg)": [[1704, "term-DMRG_SWEEP_ENERGY_CONV-DMRG", true]], "dmrg_sweep_max_sweeps (dmrg)": [[1704, "term-DMRG_SWEEP_MAX_SWEEPS-DMRG", true]], "dmrg_sweep_noise_prefac (dmrg)": [[1704, "term-DMRG_SWEEP_NOISE_PREFAC-DMRG", true]], "dmrg_sweep_states (dmrg)": [[1704, "term-DMRG_SWEEP_STATES-DMRG", true]], "dmrg_unitary_write (dmrg)": [[1704, "term-DMRG_UNITARY_WRITE-DMRG", true]], "dnrm2() (in module psi4.core)": [[39, "psi4.core.DNRM2", false]], "do_ccd_disp (sapt)": [[1704, "term-DO_CCD_DISP-SAPT", true]], "do_cubes() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.do_cubes", false]], "do_diis (dfocc)": [[1704, "term-DO_DIIS-DFOCC", true]], "do_diis (occ)": [[1704, "term-DO_DIIS-OCC", true]], "do_disp_exch_sinf (sapt)": [[1704, "term-DO_DISP_EXCH_SINF-SAPT", true]], "do_incfock_iter() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.do_incfock_iter", false]], "do_incfock_iter() (psi4.core.directjk method)": [[66, "psi4.core.DirectJK.do_incfock_iter", false]], "do_ind30_exch_sinf (sapt)": [[1704, "term-DO_IND30_EXCH_SINF-SAPT", true]], "do_ind_exch_sinf (sapt)": [[1704, "term-DO_IND_EXCH_SINF-SAPT", true]], "do_level_shift (dfocc)": [[1704, "term-DO_LEVEL_SHIFT-DFOCC", true]], "do_level_shift (occ)": [[1704, "term-DO_LEVEL_SHIFT-OCC", true]], "do_mbpt_disp (sapt)": [[1704, "term-DO_MBPT_DISP-SAPT", true]], "do_scs (dfocc)": [[1704, "term-DO_SCS-DFOCC", true]], "do_scs (occ)": [[1704, "term-DO_SCS-OCC", true]], "do_sos (dfocc)": [[1704, "term-DO_SOS-DFOCC", true]], "do_sos (occ)": [[1704, "term-DO_SOS-OCC", true]], "do_third_order (sapt)": [[1704, "term-DO_THIRD_ORDER-SAPT", true]], "docc (globals)": [[1704, "term-DOCC-GLOBALS", true]], "docc (mcscf)": [[1704, "term-DOCC-MCSCF", true]], "doccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.doccpi", false]], "docs_table_link() (in module psi4.driver)": [[292, "psi4.driver.docs_table_link", false]], "docs_table_link() (in module psi4.driver.p4util)": [[343, "psi4.driver.p4util.docs_table_link", false]], "doi_basis_tolerance (dlpno)": [[1704, "term-DOI_BASIS_TOLERANCE-DLPNO", true]], "doi_pruning_scheme (dlpno)": [[1704, "term-DOI_PRUNING_SCHEME-DLPNO", true]], "doi_radial_points (dlpno)": [[1704, "term-DOI_RADIAL_POINTS-DLPNO", true]], "doi_spherical_points (dlpno)": [[1704, "term-DOI_SPHERICAL_POINTS-DLPNO", true]], "domain (psi4.driver.p4util.lineshape attribute)": [[324, "psi4.driver.p4util.Lineshape.domain", false]], "dot() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.dot", false]], "double-hybrid correction energy": [[1776, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY", false]], "doublet() (in module psi4.core)": [[182, "psi4.core.doublet", false]], "doublet() (psi4.core.matrix static method)": [[100, "psi4.core.Matrix.doublet", false]], "dpd_id() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.DPD_ID", false]], "dpdbuf4 (class in psi4.core)": [[183, "psi4.core.dpdbuf4", false]], "dpdfile2 (class in psi4.core)": [[184, "psi4.core.dpdfile2", false]], "dpotrf() (in module psi4.core)": [[40, "psi4.core.DPOTRF", false]], "dpotri() (in module psi4.core)": [[41, "psi4.core.DPOTRI", false]], "dpotrs() (in module psi4.core)": [[42, "psi4.core.DPOTRS", false]], "driver (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.driver", false]], "driver (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.driver", false]], "driver (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.driver", false]], "driver (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.driver", false]], "drop_duplicates() (in module psi4.driver.p4util)": [[344, "psi4.driver.p4util.drop_duplicates", false]], "drot() (in module psi4.core)": [[43, "psi4.core.DROT", false]], "dsbmv() (in module psi4.core)": [[44, "psi4.core.DSBMV", false]], "dscal() (in module psi4.core)": [[45, "psi4.core.DSCAL", false]], "dswap() (in module psi4.core)": [[46, "psi4.core.DSWAP", false]], "dsyev() (in module psi4.core)": [[47, "psi4.core.DSYEV", false]], "dsymm() (in module psi4.core)": [[48, "psi4.core.DSYMM", false]], "dsymv() (in module psi4.core)": [[49, "psi4.core.DSYMV", false]], "dsyr() (in module psi4.core)": [[50, "psi4.core.DSYR", false]], "dsyr2() (in module psi4.core)": [[51, "psi4.core.DSYR2", false]], "dsyr2k() (in module psi4.core)": [[52, "psi4.core.DSYR2K", false]], "dsyrk() (in module psi4.core)": [[53, "psi4.core.DSYRK", false]], "dsysv() (in module psi4.core)": [[54, "psi4.core.DSYSV", false]], "dtbmv() (in module psi4.core)": [[55, "psi4.core.DTBMV", false]], "dtbsv() (in module psi4.core)": [[56, "psi4.core.DTBSV", false]], "dtrmm() (in module psi4.core)": [[57, "psi4.core.DTRMM", false]], "dtrmv() (in module psi4.core)": [[58, "psi4.core.DTRMV", false]], "dtrsm() (in module psi4.core)": [[59, "psi4.core.DTRSM", false]], "dtrsv() (in module psi4.core)": [[60, "psi4.core.DTRSV", false]], "dum() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.dum", false]], "dummy_einsums() (in module psi4.core)": [[185, "psi4.core.dummy_einsums", false]], "dummy_integratorxx() (in module psi4.core)": [[186, "psi4.core.dummy_integratorxx", false]], "dynamic_level (optking)": [[1704, "term-DYNAMIC_LEVEL-OPTKING", true]], "dynamic_variable_bind() (in module psi4.driver)": [[293, "psi4.driver.dynamic_variable_bind", false]], "e() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.E", false]], "e3_scale (dfocc)": [[1704, "term-E3_SCALE-DFOCC", true]], "e3_scale (occ)": [[1704, "term-E3_SCALE-OCC", true]], "e_conv (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.e_conv", false]], "e_convergence (ccenergy)": [[1704, "term-E_CONVERGENCE-CCENERGY", true]], "e_convergence (cceom)": [[1704, "term-E_CONVERGENCE-CCEOM", true]], "e_convergence (dct)": [[1704, "term-E_CONVERGENCE-DCT", true]], "e_convergence (detci)": [[1704, "term-E_CONVERGENCE-DETCI", true]], "e_convergence (dfocc)": [[1704, "term-E_CONVERGENCE-DFOCC", true]], "e_convergence (dlpno)": [[1704, "term-E_CONVERGENCE-DLPNO", true]], "e_convergence (fnocc)": [[1704, "term-E_CONVERGENCE-FNOCC", true]], "e_convergence (mcscf)": [[1704, "term-E_CONVERGENCE-MCSCF", true]], "e_convergence (mrcc)": [[1704, "term-E_CONVERGENCE-MRCC", true]], "e_convergence (occ)": [[1704, "term-E_CONVERGENCE-OCC", true]], "e_convergence (psimrcc)": [[1704, "term-E_CONVERGENCE-PSIMRCC", true]], "e_convergence (scf)": [[1704, "term-E_CONVERGENCE-SCF", true]], "ea_poles (occ)": [[1704, "term-EA_POLES-OCC", true]], "ecp_shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.ecp_shell", false]], "ecp_shell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.ecp_shell_on_center", false]], "ecpint": [[1765, "index-0", false]], "efp": [[1782, "index-0", false], [1782, "index-1", false], [1782, "index-4", false], [1782, "index-5", false]], "efp disp energy": [[1776, "psivar-EFP-DISP-ENERGY", false]], "efp elst energy": [[1776, "psivar-EFP-ELST-ENERGY", false]], "efp exch energy": [[1776, "psivar-EFP-EXCH-ENERGY", false]], "efp ind energy": [[1776, "psivar-EFP-IND-ENERGY", false]], "efp torque": [[1776, "psivar-EFP-TORQUE", false]], "efp total energy": [[1776, "psivar-EFP-TOTAL-ENERGY", false]], "efp_disp (efp)": [[1704, "term-EFP_DISP-EFP", true]], "efp_disp_damping (efp)": [[1704, "term-EFP_DISP_DAMPING-EFP", true]], "efp_elst (efp)": [[1704, "term-EFP_ELST-EFP", true]], "efp_elst_damping (efp)": [[1704, "term-EFP_ELST_DAMPING-EFP", true]], "efp_exch (efp)": [[1704, "term-EFP_EXCH-EFP", true]], "efp_ind (efp)": [[1704, "term-EFP_IND-EFP", true]], "efp_ind_damping (efp)": [[1704, "term-EFP_IND_DAMPING-EFP", true]], "efp_qm_elst (efp)": [[1704, "term-EFP_QM_ELST-EFP", true]], "efp_qm_ind (efp)": [[1704, "term-EFP_QM_IND-EFP", true]], "efzc() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.efzc", false]], 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"term-F_CUT-DLPNO", true]], "fa() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa", false]], "fa_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa_subset", false]], "factory() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.factory", false]], "fail_on_maxiter (scf)": [[1704, "term-FAIL_ON_MAXITER-SCF", true]], "failure (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.Failure", false]], "favg (mcscf)": [[1704, "term-FAVG-MCSCF", true]], "favg_ccsd_t (psimrcc)": [[1704, "term-FAVG_CCSD_T-PSIMRCC", true]], "favg_start (mcscf)": [[1704, "term-FAVG_START-MCSCF", true]], "fb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb", false]], "fb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb_subset", false]], "fcharge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fcharge", false]], "fchk": [[1769, "index-0", false]], "fchk() (in module psi4.driver)": 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"term-FISAPT_LINK_ASSIGNMENT-FISAPT", true]], "fisapt_link_ortho (fisapt)": [[1704, "term-FISAPT_LINK_ORTHO-FISAPT", true]], "fisapt_link_selection (fisapt)": [[1704, "term-FISAPT_LINK_SELECTION-FISAPT", true]], "fisapt_manual_links (fisapt)": [[1704, "term-FISAPT_MANUAL_LINKS-FISAPT", true]], "fisapt_mem_safety_factor (fisapt)": [[1704, "term-FISAPT_MEM_SAFETY_FACTOR-FISAPT", true]], "fisapt_plot_filepath (fisapt)": [[1704, "term-FISAPT_PLOT_FILEPATH-FISAPT", true]], "fittedslatercorrelationfactor (class in psi4.core)": [[77, "psi4.core.FittedSlaterCorrelationFactor", false]], "fittingmetric (class in psi4.core)": [[78, "psi4.core.FittingMetric", false]], "fix_com() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fix_com", false]], "fix_orientation() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fix_orientation", false]], "flabel() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.flabel", false]], "flexible_g_convergence (optking)": [[1704, "term-FLEXIBLE_G_CONVERGENCE-OPTKING", true]], "flocalize() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.flocalize", false]], "flush_outfile() (in module psi4.core)": [[189, "psi4.core.flush_outfile", false]], "fmass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fmass", false]], "fno-cc": [[1771, "index-0", false]], "fno-ccsd(t)": [[1771, "index-1", false]], "fno-mp4": [[1771, "index-1", false]], "fno-qcisd(t)": [[1771, "index-1", false]], "fnocc": [[1771, "index-2", false], [1771, "index-3", false]], "fnocc() (in module psi4.core)": [[190, "psi4.core.fnocc", false]], "follow_root (detci)": [[1704, "term-FOLLOW_ROOT-DETCI", true]], "follow_root (mcscf)": [[1704, "term-FOLLOW_ROOT-MCSCF", true]], "follow_root (psimrcc)": [[1704, "term-FOLLOW_ROOT-PSIMRCC", true]], "follow_step_increment (scf)": [[1704, "term-FOLLOW_STEP_INCREMENT-SCF", true]], "follow_step_scale (scf)": [[1704, "term-FOLLOW_STEP_SCALE-SCF", true]], "follow_vector (detci)": [[1704, "term-FOLLOW_VECTOR-DETCI", true]], "force_occpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.force_occpi", false]], "force_restart (ccenergy)": [[1704, "term-FORCE_RESTART-CCENERGY", true]], "force_twocon (mcscf)": [[1704, "term-FORCE_TWOCON-MCSCF", true]], "form_aux_matrices() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.form_aux_matrices", false]], "form_c() (psi4.core.hf method)": [[84, "psi4.core.HF.form_C", false]], "form_cholesky_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_cholesky_inverse", false]], "form_d() (psi4.core.hf method)": [[84, "psi4.core.HF.form_D", false]], "form_eig_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_eig_inverse", false]], "form_f() (psi4.core.hf method)": [[84, "psi4.core.HF.form_F", false]], "form_fdsmsdf() (psi4.core.hf method)": [[84, "psi4.core.HF.form_FDSmSDF", false]], "form_fitting_metric() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_fitting_metric", false]], "form_full_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_full_inverse", false]], "form_g() (psi4.core.hf method)": [[84, "psi4.core.HF.form_G", false]], "form_h() (psi4.core.hf method)": [[84, "psi4.core.HF.form_H", false]], "form_initial_c() (psi4.core.hf method)": [[84, "psi4.core.HF.form_initial_C", false]], "form_initial_f() (psi4.core.hf method)": [[84, "psi4.core.HF.form_initial_F", false]], "form_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_opdm", false]], "form_qr_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_QR_inverse", false]], "form_rotation_matrix() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.form_rotation_matrix", false]], "form_shalf() (psi4.core.hf method)": [[84, "psi4.core.HF.form_Shalf", false]], "form_symmetry_information() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.form_symmetry_information", false]], "form_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_tpdm", false]], "form_unc_amplitude() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.form_unc_amplitude", false]], "form_v() (psi4.core.hf method)": [[84, "psi4.core.HF.form_V", false]], "format_molecule_for_input() (in module psi4.driver.p4util)": [[350, "psi4.driver.p4util.format_molecule_for_input", false]], "format_molecule_for_mol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.format_molecule_for_mol", false]], "format_options_for_input() (in module psi4.driver.p4util)": [[351, "psi4.driver.p4util.format_options_for_input", false]], "frac_diis (scf)": [[1704, "term-FRAC_DIIS-SCF", true]], "frac_load (scf)": [[1704, "term-FRAC_LOAD-SCF", true]], "frac_nuke() (in module psi4.driver.frac)": [[1768, "psi4.driver.frac.frac_nuke", false]], "frac_occ (scf)": [[1704, "term-FRAC_OCC-SCF", true]], "frac_performed_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.frac_performed_", false]], "frac_renormalize (scf)": [[1704, "term-FRAC_RENORMALIZE-SCF", true]], "frac_renormalize() (psi4.core.hf method)": [[84, "psi4.core.HF.frac_renormalize", false]], "frac_start (scf)": [[1704, "term-FRAC_START-SCF", true]], "frac_traverse() (in module psi4.driver.frac)": [[1768, "psi4.driver.frac.frac_traverse", false]], "frac_val (scf)": [[1704, "term-FRAC_VAL-SCF", true]], "frag_mode (optking)": [[1704, "term-FRAG_MODE-OPTKING", true]], "frag_ref_atoms (optking)": [[1704, "term-FRAG_REF_ATOMS-OPTKING", true]], "fragmenttype (class in psi4.core)": [[79, "psi4.core.FragmentType", false]], "free_atom_volumes() (in module psi4.driver.p4util)": [[352, "psi4.driver.p4util.free_atom_volumes", false]], "freeze_all_dihedrals (optking)": [[1704, "term-FREEZE_ALL_DIHEDRALS-OPTKING", true]], "freeze_core (globals)": [[1704, "term-FREEZE_CORE-GLOBALS", true]], "freeze_core (sapt)": [[1704, "term-FREEZE_CORE-SAPT", true]], "freeze_core() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.freeze_core", false]], "freeze_core_policy (globals)": [[1704, "term-FREEZE_CORE_POLICY-GLOBALS", true]], "freeze_interfrag (optking)": [[1704, "term-FREEZE_INTERFRAG-OPTKING", true]], "freeze_intrafrag (optking)": [[1704, "term-FREEZE_INTRAFRAG-OPTKING", true]], "freq()": [[1772, "index-0", false]], "freq() (in module psi4.driver)": [[300, "psi4.driver.freq", false]], "frequencies()": [[1772, "index-0", false]], "frequencies() (in module psi4.driver)": [[301, "psi4.driver.frequencies", false]], "frequencies() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frequencies", false]], "frequency()": [[1772, "index-0", false]], "frequency() (in module psi4.driver)": [[302, "psi4.driver.frequency", false]], "frequency();": [[1772, "index-0", false]], "from_array() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_array", false]], "from_array() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_array", false]], "from_arrays() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_arrays", false]], "from_dict() (psi4.core.molecule static method)": [[106, "psi4.core.Molecule.from_dict", false]], "from_file() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.from_file", false]], "from_list() (psi4.core.dimension class method)": [[64, "psi4.core.Dimension.from_list", false]], "from_list() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_list", false]], "from_list() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_list", false]], "from_schema() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_schema", false]], "from_serial() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_serial", false]], "from_serial() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_serial", false]], "from_string() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_string", false]], "frozen natural orbital coupled cluster": [[1771, "index-0", false]], "frozen natural orbitals": [[1771, "index-1", false]], "frozen_bend (optking)": [[1704, "term-FROZEN_BEND-OPTKING", true]], "frozen_cartesian (optking)": [[1704, "term-FROZEN_CARTESIAN-OPTKING", true]], "frozen_dihedral (optking)": [[1704, "term-FROZEN_DIHEDRAL-OPTKING", true]], "frozen_distance (optking)": [[1704, "term-FROZEN_DISTANCE-OPTKING", true]], "frozen_docc (globals)": [[1704, "term-FROZEN_DOCC-GLOBALS", true]], "frozen_oofp (optking)": [[1704, "term-FROZEN_OOFP-OPTKING", true]], "frozen_uocc (globals)": [[1704, "term-FROZEN_UOCC-GLOBALS", true]], "frzcpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzcpi", false]], "frzvpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzvpi", false]], "fsymbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fsymbol", false]], "ftrue_atomic_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.ftrue_atomic_number", false]], "full (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.Full", false]], "full_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.full_geometry", false]], "full_hess_every (optking)": [[1704, "term-FULL_HESS_EVERY-OPTKING", true]], "full_matrix (cceom)": [[1704, "term-FULL_MATRIX-CCEOM", true]], "full_name() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.full_name", false]], "full_pg_n() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.full_pg_n", false]], "function call": [[1772, "index-0", false], [1800, "index-0", false]], "function_index (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.function_index", false]], "function_to_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.function_to_center", false]], "function_to_shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.function_to_shell", false]], "functional (class in psi4.core)": [[80, "psi4.core.Functional", false]], "functional() (psi4.core.hf method)": [[84, "psi4.core.HF.functional", false]], "functional() (psi4.core.vbase method)": [[147, "psi4.core.VBase.functional", false]], "functionals": [[1784, "index-0", false]], "functions_local_to_global() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.functions_local_to_global", false]], "fx() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fx", false]], "fy() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fy", false]], "fz() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fZ", false], [106, "psi4.core.Molecule.fz", false]], "fzc() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.fzc", false]], "fzv() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.fzv", false]], "g_convergence (optking)": [[1704, "term-G_CONVERGENCE-OPTKING", true]], "gamma (psi4.driver.p4util.lineshape attribute)": [[324, "psi4.driver.p4util.Lineshape.gamma", false]], "gamma() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.gamma", false]], "gau2grid": [[1773, "index-0", false]], "gauge (adc)": [[1704, "term-GAUGE-ADC", true]], "gauge (ccdensity)": [[1704, "term-GAUGE-CCDENSITY", true]], "gauge (ccresponse)": [[1704, "term-GAUGE-CCRESPONSE", true]], "gaussian (class in psi4.driver.p4util)": [[322, "psi4.driver.p4util.Gaussian", false]], "gaussian formatted checkpoint": [[1769, "index-0", false]], "gaussianshell (class in psi4.core)": [[81, "psi4.core.GaussianShell", false]], "gaussiantype (class in psi4.core)": [[82, "psi4.core.GaussianType", false]], "gcp": [[1774, "index-0", false]], "gdma": [[1775, "index-0", false]], "gdma() (in module psi4.driver)": [[303, "psi4.driver.gdma", false]], "gdma_limit (gdma)": [[1704, "term-GDMA_LIMIT-GDMA", true]], "gdma_multipole_units (gdma)": [[1704, "term-GDMA_MULTIPOLE_UNITS-GDMA", true]], "gdma_origin (gdma)": [[1704, "term-GDMA_ORIGIN-GDMA", true]], "gdma_radius (gdma)": [[1704, "term-GDMA_RADIUS-GDMA", true]], "gdma_switch (gdma)": [[1704, "term-GDMA_SWITCH-GDMA", true]], "gemm() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.gemm", false]], "genbas() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.genbas", false]], "general": [[1832, "index-2", false]], "general_invert() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.general_invert", false]], "geom_maxiter (optking)": [[1704, "term-GEOM_MAXITER-OPTKING", true]], "geometry optimization": [[1800, "index-0", false], [1802, "index-1", false], [1802, "index-2", false], [1802, "index-3", false], [1802, "index-4", false]], "geometry optimization, optimization": [[1802, "index-0", false]], "geometry() (in module psi4.driver)": [[304, "psi4.driver.geometry", false]], "geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.geometry", false]], "geometryunits (class in psi4.core)": [[83, "psi4.core.GeometryUnits", false]], "get() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.get", false]], "get() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.get", false]], "get() (psi4.core.vector method)": [[148, "psi4.core.Vector.get", false]], "get_active_molecule() (in module psi4.core)": [[191, "psi4.core.get_active_molecule", false]], "get_algorithm() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_algorithm", false]], "get_amplitudes() (psi4.core.ccwavefunction method)": [[11, "psi4.core.CCWavefunction.get_amplitudes", false]], "get_ao_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_core", false]], "get_ao_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_size", false]], "get_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_array", false]], "get_array_variable() (in module psi4.core)": [[192, "psi4.core.get_array_variable", false]], "get_array_variables() (in module psi4.core)": [[193, "psi4.core.get_array_variables", false]], "get_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_basisset", false]], "get_block() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.get_block", false]], "get_block() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.get_block", false]], "get_block() (psi4.core.vbase method)": [[147, "psi4.core.VBase.get_block", false]], "get_block() (psi4.core.vector method)": [[148, "psi4.core.Vector.get_block", false]], "get_bool() (psi4.core.options method)": [[114, "psi4.core.Options.get_bool", false]], "get_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.get_COSX_grid", false]], "get_current_module() (psi4.core.options method)": [[114, "psi4.core.Options.get_current_module", false]], "get_datadir() (in module psi4.core)": [[194, "psi4.core.get_datadir", false]], "get_default_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.get_default_namespace", false]], "get_default_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.get_default_path", false]], "get_density() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_density", false]], "get_dimension() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_dimension", false]], "get_dipole_field_strength() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_dipole_field_strength", false]], "get_double() (psi4.core.options method)": [[114, "psi4.core.Options.get_double", false]], "get_dpd_id() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_dpd_id", false]], "get_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.get_energies", false]], "get_file_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.get_file_path", false]], "get_fragment_charges() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_charges", false]], "get_fragment_multiplicities() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_multiplicities", false]], "get_fragment_types() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_types", false]], "get_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragments", false]], "get_frozen_core_energy() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_frozen_core_energy", false]], "get_full_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_full_point_group", false]], "get_full_point_group_with_n() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_full_point_group_with_n", false]], "get_global_option() (in module psi4.core)": [[195, "psi4.core.get_global_option", false]], "get_global_option_list() (in module psi4.core)": [[196, "psi4.core.get_global_option_list", false]], "get_int() (psi4.core.options method)": [[114, "psi4.core.Options.get_int", false]], "get_int_vector() (psi4.core.options method)": [[114, "psi4.core.Options.get_int_vector", false]], "get_keep_dpd_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_dpd_so_ints", false]], "get_keep_ht_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_ht_ints", false]], "get_keep_iwl_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_iwl_so_ints", false]], "get_local_option() (in module psi4.core)": [[197, "psi4.core.get_local_option", false]], "get_memory() (in module psi4.core)": [[198, "psi4.core.get_memory", false]], "get_memory() (in module psi4.driver)": [[305, "psi4.driver.get_memory", false]], "get_memory() (in module psi4.driver.p4util)": [[353, "psi4.driver.p4util.get_memory", false]], "get_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_memory", false]], "get_memory() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_memory", false]], "get_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_method", false]], "get_metric() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_metric", false]], "get_mix_data() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.get_mix_data", false]], "get_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_MO_core", false]], "get_np_xyzw() (psi4.core.vbase method)": [[147, "psi4.core.VBase.get_np_xyzw", false]], "get_num_threads() (in module psi4.core)": [[199, "psi4.core.get_num_threads", false]], "get_omega() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega", false]], "get_omega_alpha() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega_alpha", false]], "get_omega_beta() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega_beta", false]], "get_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_opdm", false]], "get_option() (in module psi4.core)": [[200, "psi4.core.get_option", false]], "get_options() (in module psi4.core)": [[201, "psi4.core.get_options", false]], "get_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_orbitals", false]], "get_output_file() (in module psi4.core)": [[202, "psi4.core.get_output_file", false]], "get_pivots() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_pivots", false]], "get_print() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_print", false]], "get_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_print", false]], "get_psi_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.get_psi_results", false]], "get_psi_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_psi_results", false]], "get_psi_results() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.get_psi_results", false]], "get_psifile() (in module psi4.driver.p4util)": [[354, "psi4.driver.p4util.get_psifile", false]], "get_psio() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_psio", false]], "get_results() (psi4.driver.atomiccomputer method)": [[265, "psi4.driver.AtomicComputer.get_results", false]], "get_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.get_results", false]], "get_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_results", false]], "get_results() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.get_results", false]], "get_reverse_pivots() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_reverse_pivots", false]], "get_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_schwarz_cutoff", false]], "get_scratch_filename() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_scratch_filename", false]], "get_snlink_max_am() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.get_snLinK_max_am", false]], "get_space_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_space_size", false]], "get_str() (psi4.core.options method)": [[114, "psi4.core.Options.get_str", false]], "get_tei_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_tei_already_presorted", false]], "get_tensor() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor", false]], "get_tensor_pqq() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.get_tensor_pqQ", false]], "get_tensor_shape() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_shape", false]], "get_tensor_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_size", false]], "get_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_tpdm", false]], "get_variable() (in module psi4.core)": [[203, "psi4.core.get_variable", false]], "get_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_variable", false]], "get_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_variable", false]], "get_variables() (in module psi4.core)": [[204, "psi4.core.get_variables", false]], "get_wcombine() (psi4.core.jk method)": [[92, "psi4.core.JK.get_wcombine", false]], "get_writer_file_prefix() (in module psi4.core)": [[205, "psi4.core.get_writer_file_prefix", false]], "get_x1() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x1", false]], "get_x2() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x2", false]], "get_x3() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x3", false]], "get_x4() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x4", false]], "get_z() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_Z", false]], "getattr_ignorecase() (in module psi4.driver.p4util)": [[355, "psi4.driver.p4util.getattr_ignorecase", false]], "getcharges() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.getCharges", false]], "getpid() (psi4.core.io method)": [[86, "psi4.core.IO.getpid", false]], "ghost": [[1833, "index-3", false]], "ghost (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.Ghost", false]], "ghost atoms": [[1833, "index-3", false]], "gibbs free energy": [[1776, "psivar-GIBBS-FREE-ENERGY", false]], "gibbs free energy correction": [[1776, "psivar-GIBBS-FREE-ENERGY-CORRECTION", false]], "git_version() (in module psi4.core)": [[206, "psi4.core.git_version", false]], "grac_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_alpha", false]], "grac_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_beta", false]], "grac_shift() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_shift", false]], "gradient": [[1800, "index-0", false]], "gradient() (in module psi4.driver)": [[306, "psi4.driver.gradient", false]], "gradient() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.gradient", false]], "gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.gradient", false]], "gradient_on_charges() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.gradient_on_charges", false]], "gradient_rms() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.gradient_rms", false]], "gradient_write (findif)": [[1704, "term-GRADIENT_WRITE-FINDIF", true]], "grid electrons alpha": [[1776, "psivar-GRID-ELECTRONS-ALPHA", false]], "grid electrons beta": [[1776, "psivar-GRID-ELECTRONS-BETA", false]], "grid electrons total": [[1776, "psivar-GRID-ELECTRONS-TOTAL", false]], "grid() (psi4.core.vbase method)": [[147, "psi4.core.VBase.grid", false]], "group() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.group", false]], "guess (scf)": [[1704, "term-GUESS-SCF", true]], "guess() (psi4.core.hf method)": [[84, "psi4.core.HF.guess", false]], "guess_ca() (psi4.core.hf method)": [[84, "psi4.core.HF.guess_Ca", false]], "guess_cb() (psi4.core.hf method)": [[84, "psi4.core.HF.guess_Cb", false]], "guess_mix (scf)": [[1704, "term-GUESS_MIX-SCF", true]], "guess_persist (scf)": [[1704, "term-GUESS_PERSIST-SCF", true]], "guess_r_convergence (dct)": [[1704, "term-GUESS_R_CONVERGENCE-DCT", true]], "guess_vector (detci)": [[1704, "term-GUESS_VECTOR-DETCI", true]], "h() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.H", false]], "h0_block_coupling (detci)": [[1704, "term-H0_BLOCK_COUPLING-DETCI", true]], "h0_block_coupling_size (detci)": [[1704, "term-H0_BLOCK_COUPLING_SIZE-DETCI", true]], "h0_blocksize (detci)": [[1704, "term-H0_BLOCKSIZE-DETCI", true]], "h0_guess_size (detci)": [[1704, "term-H0_GUESS_SIZE-DETCI", true]], "h_approx_diag() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.H_approx_diag", false]], "h_bond_connect (optking)": [[1704, "term-H_BOND_CONNECT-OPTKING", true]], "h_guess_every (optking)": [[1704, "term-H_GUESS_EVERY-OPTKING", true]], "h_update_den_tol (optking)": [[1704, "term-H_UPDATE_DEN_TOL-OPTKING", true]], "hamiltonian() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.hamiltonian", false]], "hamiltonian_solver() (in module psi4.driver.p4util)": [[356, "psi4.driver.p4util.hamiltonian_solver", false]], "harmonic vibrational analysis, vibrational analysis, thermochemical analysis": [[1843, "index-0", false]], "harmonic_analysis() (in module psi4.driver.qcdb.vib)": [[386, "psi4.driver.qcdb.vib.harmonic_analysis", false]], "hartree--fock": [[1838, "index-0", false]], "has_array_variable() (in module psi4.core)": [[207, "psi4.core.has_array_variable", false]], "has_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_array_variable", false]], "has_ecp() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.has_ECP", false]], "has_global_option_changed() (in module psi4.core)": [[208, "psi4.core.has_global_option_changed", false]], "has_local_option_changed() (in module psi4.core)": [[209, "psi4.core.has_local_option_changed", false]], "has_option_changed() (in module psi4.core)": [[210, "psi4.core.has_option_changed", false]], "has_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_potential_variable", false]], "has_puream() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.has_puream", false]], "has_scalar_variable() (in module psi4.core)": [[211, "psi4.core.has_scalar_variable", false]], "has_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_scalar_variable", false]], "has_variable() (in module psi4.core)": [[212, "psi4.core.has_variable", false]], "has_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_variable", false]], "has_zmatrix() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.has_zmatrix", false]], "hd_avg (detci)": [[1704, "term-HD_AVG-DETCI", true]], "hd_otf (detci)": [[1704, "term-HD_OTF-DETCI", true]], "hd_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.Hd_vector", false]], "heff4 (psimrcc)": [[1704, "term-HEFF4-PSIMRCC", true]], "heff_print (psimrcc)": [[1704, "term-HEFF_PRINT-PSIMRCC", true]], "height (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.height", false]], "hermitivitize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.hermitivitize", false]], "hermitize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.hermitize", false]], "hess_type (dfocc)": [[1704, "term-HESS_TYPE-DFOCC", true]], "hess_update (optking)": [[1704, "term-HESS_UPDATE-OPTKING", true]], "hess_update_limit (optking)": [[1704, "term-HESS_UPDATE_LIMIT-OPTKING", true]], "hess_update_limit_max (optking)": [[1704, "term-HESS_UPDATE_LIMIT_MAX-OPTKING", true]], "hess_update_limit_scale (optking)": [[1704, "term-HESS_UPDATE_LIMIT_SCALE-OPTKING", true]], "hess_update_use_last (optking)": [[1704, "term-HESS_UPDATE_USE_LAST-OPTKING", true]], "hessian": [[1772, "index-0", false]], "hessian() (in module psi4.driver)": [[307, "psi4.driver.hessian", false]], "hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.hessian", false]], "hessian_symmetrize() (in module psi4.driver.qcdb.vib)": [[387, "psi4.driver.qcdb.vib.hessian_symmetrize", false]], "hessian_write (findif)": [[1704, "term-HESSIAN_WRITE-FINDIF", true]], "hf": [[1838, "index-0", false]], "hf (class in psi4.core)": [[84, "psi4.core.HF", false]], "hf dipole gradient": [[1776, "psivar-HF-DIPOLE-GRADIENT", false]], "hf kinetic energy": [[1776, "psivar-HF-KINETIC-ENERGY", false]], "hf potential energy": [[1776, "psivar-HF-POTENTIAL-ENERGY", false]], "hf total energy": [[1776, "psivar-HF-TOTAL-ENERGY", false]], "hf total gradient": [[1776, "psivar-HF-TOTAL-GRADIENT", false]], "hf total hessian": [[1776, "psivar-HF-TOTAL-HESSIAN", false]], "hf virial ratio": [[1776, "psivar-HF-VIRIAL-RATIO", false]], "higher-order": [[1837, "index-3", false]], "hold_met() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.hold_met", false]], "hold_options_state() (in module psi4.driver.p4util)": [[357, "psi4.driver.p4util.hold_options_state", false]], "host": [[1738, "index-21", false], [1738, "index-23", false], [1767, "envvar-HOST", false]], "i() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.i", false]], "icore (detci)": [[1704, "term-ICORE-DETCI", true]], "id() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.id", false]], "idamax() (in module psi4.core)": [[85, "psi4.core.IDAMAX", false]], "identity() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.identity", false]], "idfmo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Idfmo", false]], "imo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Imo", false]], "import_ignorecase() (in module psi4.driver.p4util)": [[358, "psi4.driver.p4util.import_ignorecase", false]], "incfock (scf)": [[1704, "term-INCFOCK-SCF", true]], "incfock_convergence (scf)": [[1704, "term-INCFOCK_CONVERGENCE-SCF", true]], "incfock_full_fock_every (scf)": [[1704, "term-INCFOCK_FULL_FOCK_EVERY-SCF", true]], "ind() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.ind", false]], "induced_convergence (pe)": [[1704, "term-INDUCED_CONVERGENCE-PE", true]], "induction_operator() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.induction_operator", false]], "inertia_tensor() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.inertia_tensor", false]], "init() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.init", false]], "init() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.init", false]], "init() (psi4.core.vector method)": [[148, "psi4.core.Vector.init", false]], "init_io_files() (psi4.core.civector method)": [[12, "psi4.core.CIVector.init_io_files", false]], "initialize() (in module psi4.core)": [[213, "psi4.core.initialize", false]], "initialize() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.initialize", false]], "initialize() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize", false]], "initialize() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.initialize", false]], "initialize() (psi4.core.jk method)": [[92, "psi4.core.JK.initialize", false]], "initialize() (psi4.core.vbase method)": [[147, "psi4.core.VBase.initialize", false]], "initialize_gtfock_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize_gtfock_jk", false]], "initialize_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize_jk", false]], "initialized_diis_manager_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.initialized_diis_manager_", false]], "inpsight (class in psi4.driver.p4util)": [[323, "psi4.driver.p4util.InPsight", false]], "input_units_to_au() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.input_units_to_au", false]], "insert() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.insert", false]], "installing": [[1738, "index-0", false]], "intcos_generate_exit (optking)": [[1704, "term-INTCOS_GENERATE_EXIT-OPTKING", true]], "integral() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.integral", false]], "integral() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.integral", false]], "integral_cutoff (dfocc)": [[1704, "term-INTEGRAL_CUTOFF-DFOCC", true]], "integral_package (globals)": [[1704, "term-INTEGRAL_PACKAGE-GLOBALS", true]], "integralfactory (class in psi4.core)": [[89, "psi4.core.IntegralFactory", false]], "integrals": [[1783, "index-0", false], [1839, "index-0", false]], "integrals() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.integrals", false]], "integrals_erf() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.integrals_erf", false]], "integrals_erfc() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.integrals_erfc", false]], "integraltransform (class in psi4.core)": [[90, "psi4.core.IntegralTransform", false]], "interfrag_collinear_tol (optking)": [[1704, "term-INTERFRAG_COLLINEAR_TOL-OPTKING", true]], "interfrag_coords (optking)": [[1704, "term-INTERFRAG_COORDS-OPTKING", true]], "interfrag_dist_inv (optking)": [[1704, "term-INTERFRAG_DIST_INV-OPTKING", true]], "interfrag_hess (optking)": [[1704, "term-INTERFRAG_HESS-OPTKING", true]], "interfrag_mode (optking)": [[1704, "term-INTERFRAG_MODE-OPTKING", true]], "interfrag_step_limit (optking)": [[1704, "term-INTERFRAG_STEP_LIMIT-OPTKING", true]], "interfragment_connect (optking)": [[1704, "term-INTERFRAGMENT_CONNECT-OPTKING", true]], "internal_rotations (mcscf)": [[1704, "term-INTERNAL_ROTATIONS-MCSCF", true]], "intrafrag_hess (optking)": [[1704, "term-INTRAFRAG_HESS-OPTKING", true]], "intrafrag_step_limit (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT-OPTKING", true]], "intrafrag_step_limit_max (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT_MAX-OPTKING", true]], "intrafrag_step_limit_min (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT_MIN-OPTKING", true]], "ints_tolerance (ccdensity)": [[1704, "term-INTS_TOLERANCE-CCDENSITY", true]], "ints_tolerance (dct)": [[1704, "term-INTS_TOLERANCE-DCT", true]], "ints_tolerance (dfmp2)": [[1704, "term-INTS_TOLERANCE-DFMP2", true]], "ints_tolerance (fisapt)": [[1704, "term-INTS_TOLERANCE-FISAPT", true]], "ints_tolerance (mrcc)": [[1704, "term-INTS_TOLERANCE-MRCC", true]], "ints_tolerance (sapt)": [[1704, "term-INTS_TOLERANCE-SAPT", true]], "ints_tolerance (scf)": [[1704, "term-INTS_TOLERANCE-SCF", true]], "intvector (class in psi4.core)": [[88, "psi4.core.IntVector", false]], "invert() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.invert", false]], "io (class in psi4.core)": [[86, "psi4.core.IO", false]], "iomanager (class in psi4.core)": [[87, "psi4.core.IOManager", false]], "iota() (psi4.core.intvector static method)": [[88, "psi4.core.IntVector.iota", false]], "ip_fitting() (in module psi4.driver.frac)": [[1768, "psi4.driver.frac.ip_fitting", false]], "ip_poles (occ)": [[1704, "term-IP_POLES-OCC", true]], "ipi_broker() (in module psi4.driver)": [[308, "psi4.driver.ipi_broker", false]], "ipibroker (class in psi4.driver.ipi_broker)": [[1768, "psi4.driver.ipi_broker.IPIBroker", false]], "irc": [[1802, "index-2", false]], "irc_direction (optking)": [[1704, "term-IRC_DIRECTION-OPTKING", true]], "irc_points (optking)": [[1704, "term-IRC_POINTS-OPTKING", true]], "irc_step_size (optking)": [[1704, "term-IRC_STEP_SIZE-OPTKING", true]], "irreduciblerepresentation (class in psi4.core)": [[91, "psi4.core.IrreducibleRepresentation", false]], "irrep() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.irrep", false]], "irrep_index() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.irrep_index", false]], "irrep_labels() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.irrep_labels", false]], "is_c_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_hybrid", false]], "is_c_lrc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_lrc", false]], "is_c_scs_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_scs_hybrid", false]], "is_cartesian() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.is_cartesian", false]], "is_done() (psi4.core.aoshellcombinationsiterator method)": [[3, "psi4.core.AOShellCombinationsIterator.is_done", false]], "is_gga() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_gga", false]], "is_gga() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_gga", false]], "is_inverted() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.is_inverted", false]], "is_libxc_func() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_libxc_func", false]], "is_lrc() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_lrc", false]], "is_meta() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_meta", false]], "is_meta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_meta", false]], "is_poisson() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.is_poisson", false]], "is_pure() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.is_pure", false]], "is_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.is_variable", false]], "is_x_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_x_hybrid", false]], "is_x_lrc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_x_lrc", false]], "isa": [[1799, "index-1", false]], "isotope": [[1833, "index-4", false]], "isotopes": [[1833, "index-4", false]], "isotropic_pol (pe)": [[1704, "term-ISOTROPIC_POL-PE", true]], "istop (detci)": [[1704, "term-ISTOP-DETCI", true]], "iteration (psi4.driver.convergenceerror attribute)": [[266, "psi4.driver.ConvergenceError.iteration", false]], "iteration (psi4.driver.optimizationconvergenceerror attribute)": [[270, "psi4.driver.OptimizationConvergenceError.iteration", false]], "iteration (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.iteration", false]], "iteration (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.iteration", false]], "iteration_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.iteration_", false]], "iteration_energies (psi4.core.hf attribute)": [[84, "psi4.core.HF.iteration_energies", false]], "iterations() (psi4.core.hf method)": [[84, "psi4.core.HF.iterations", false]], "j() (psi4.core.jk method)": [[92, "psi4.core.JK.J", false]], "jk (class in psi4.core)": [[92, "psi4.core.JK", false]], "jk() (psi4.core.hf method)": [[84, "psi4.core.HF.jk", false]], "jobtype (cclambda)": [[1704, "term-JOBTYPE-CCLAMBDA", true]], "k() (psi4.core.jk method)": [[92, "psi4.core.JK.K", false]], "keywords": [[1740, "index-0", false], [1752, "index-0", false], [1761, "index-0", false], [1766, "index-0", false], [1772, "index-0", false], [1794, "index-1", false], [1800, "index-0", false], [1826, "index-0", false], [1832, "index-2", false], [1833, "index-2", false]], "keywords (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.keywords", false]], "keywords (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.keywords", false]], "keywords (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.keywords", false]], "kind (adc)": [[1704, "term-KIND-ADC", true]], "kinetic() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.kinetic", false]], "kinetic_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.kinetic_grad", false]], "kineticint (class in psi4.core)": [[93, "psi4.core.KineticInt", false]], "kwargs_lower() (in module psi4.driver.p4util)": [[359, "psi4.driver.p4util.kwargs_lower", false]], "l (psi4.core.localizer attribute)": [[97, "psi4.core.Localizer.L", false]], "label() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.label", false]], "label() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.label", false]], "lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.lagrangian", false]], "laplacedenominator (class in psi4.core)": [[95, "psi4.core.LaplaceDenominator", false]], "lcc2 (+lmp2) total energy": [[1776, "psivar-LCC2-LMP2-TOTAL-ENERGY", false]], "lccd correlation energy": [[1776, "psivar-LCCD-CORRELATION-ENERGY", false]], "lccd doubles energy": [[1776, "psivar-LCCD-DOUBLES-ENERGY", false]], "lccd opposite-spin correlation energy": [[1776, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "lccd same-spin correlation energy": [[1776, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", false]], "lccd singles energy": [[1776, "psivar-LCCD-SINGLES-ENERGY", false]], "lccd total energy": [[1776, "psivar-LCCD-TOTAL-ENERGY", false]], "lccsd": [[1771, "index-1", false]], "lccsd (+lmp2) total energy": [[1776, "psivar-LCCSD-LMP2-TOTAL-ENERGY", false]], "lccsd correlation energy": [[1776, "psivar-LCCSD-CORRELATION-ENERGY", false]], "lccsd doubles energy": [[1776, "psivar-LCCSD-DOUBLES-ENERGY", false]], "lccsd opposite-spin correlation energy": [[1776, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "lccsd same-spin correlation energy": [[1776, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", false]], "lccsd singles energy": [[1776, "psivar-LCCSD-SINGLES-ENERGY", false]], "lccsd total energy": [[1776, "psivar-LCCSD-TOTAL-ENERGY", false]], "left-right cc2 eigenvector 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"term-LOCAL-CCENERGY", true]], "local (cceom)": [[1704, "term-LOCAL-CCEOM", true]], "local (cclambda)": [[1704, "term-LOCAL-CCLAMBDA", true]], "local (ccresponse)": [[1704, "term-LOCAL-CCRESPONSE", true]], "local_convergence (dlpno)": [[1704, "term-LOCAL_CONVERGENCE-DLPNO", true]], "local_convergence (fisapt)": [[1704, "term-LOCAL_CONVERGENCE-FISAPT", true]], "local_convergence (scf)": [[1704, "term-LOCAL_CONVERGENCE-SCF", true]], "local_cphf_cutoff (ccenergy)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCENERGY", true]], "local_cphf_cutoff (cclambda)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCLAMBDA", true]], "local_cphf_cutoff (ccresponse)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCRESPONSE", true]], "local_cutoff (ccenergy)": [[1704, "term-LOCAL_CUTOFF-CCENERGY", true]], "local_cutoff (cceom)": [[1704, "term-LOCAL_CUTOFF-CCEOM", true]], "local_cutoff (cclambda)": [[1704, "term-LOCAL_CUTOFF-CCLAMBDA", true]], "local_cutoff (ccresponse)": [[1704, "term-LOCAL_CUTOFF-CCRESPONSE", true]], "local_do_singles 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"term-LS_THC_PRUNING_SCHEME-GLOBALS", true]], "ls_thc_radial_points (globals)": [[1704, "term-LS_THC_RADIAL_POINTS-GLOBALS", true]], "ls_thc_s_epsilon (globals)": [[1704, "term-LS_THC_S_EPSILON-GLOBALS", true]], "ls_thc_spherical_points (globals)": [[1704, "term-LS_THC_SPHERICAL_POINTS-GLOBALS", true]], "ls_thc_weights_tolerance (globals)": [[1704, "term-LS_THC_WEIGHTS_TOLERANCE-GLOBALS", true]], "lsda_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.lsda_cutoff", false]], "lse (detci)": [[1704, "term-LSE-DETCI", true]], "lse_collapse (detci)": [[1704, "term-LSE_COLLAPSE-DETCI", true]], "lse_tolerance (detci)": [[1704, "term-LSE_TOLERANCE-DETCI", true]], "madmp2_sleep (dfmp2)": [[1704, "term-MADMP2_SLEEP-DFMP2", true]], "make_filename() (psi4.core.basisset static method)": [[8, "psi4.core.BasisSet.make_filename", false]], "managedmethoderror": [[268, "psi4.driver.ManagedMethodError", false]], "mark_file_for_retention() (psi4.core.iomanager method)": [[87, 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false]], "maximum() (psi4.driver.p4util.lineshape method)": [[324, "psi4.driver.p4util.Lineshape.maximum", false]], "maximum() (psi4.driver.p4util.lorentzian method)": [[325, "psi4.driver.p4util.Lorentzian.maximum", false]], "maxiter (adc)": [[1704, "term-MAXITER-ADC", true]], "maxiter (ccenergy)": [[1704, "term-MAXITER-CCENERGY", true]], "maxiter (cceom)": [[1704, "term-MAXITER-CCEOM", true]], "maxiter (cclambda)": [[1704, "term-MAXITER-CCLAMBDA", true]], "maxiter (ccresponse)": [[1704, "term-MAXITER-CCRESPONSE", true]], "maxiter (dct)": [[1704, "term-MAXITER-DCT", true]], "maxiter (fisapt)": [[1704, "term-MAXITER-FISAPT", true]], "maxiter (fnocc)": [[1704, "term-MAXITER-FNOCC", true]], "maxiter (mcscf)": [[1704, "term-MAXITER-MCSCF", true]], "maxiter (pe)": [[1704, "term-MAXITER-PE", true]], "maxiter (psimrcc)": [[1704, "term-MAXITER-PSIMRCC", true]], "maxiter (sapt)": [[1704, "term-MAXITER-SAPT", true]], "maxiter (scf)": [[1704, "term-MAXITER-SCF", true]], "maxr() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.maxR", false]], "mayer indices": [[1776, "psivar-MAYER-INDICES", false]], "mbis": [[1799, "index-1", false]], "mbis charges": [[1776, "psivar-MBIS-CHARGES", false]], "mbis dipoles": [[1776, "psivar-MBIS-DIPOLES", false]], "mbis free atom n volume": [[1776, "psivar-MBIS-FREE-ATOM-n-VOLUME", false]], "mbis octupoles": [[1776, "psivar-MBIS-OCTUPOLES", false]], "mbis quadrupoles": [[1776, "psivar-MBIS-QUADRUPOLES", false]], "mbis radial moments ": [[1776, "psivar-MBIS-RADIAL-MOMENTS-R-3", false]], "mbis valence charges": [[1776, "psivar-MBIS-VALENCE-CHARGES", false]], "mbis valence widths": [[1776, "psivar-MBIS-VALENCE-WIDTHS", false]], "mbis volume ratios": [[1776, "psivar-MBIS-VOLUME-RATIOS", false]], "mbis_d_convergence (globals)": [[1704, "term-MBIS_D_CONVERGENCE-GLOBALS", true]], "mbis_maxiter (globals)": [[1704, "term-MBIS_MAXITER-GLOBALS", true]], "mbis_pruning_scheme (globals)": [[1704, "term-MBIS_PRUNING_SCHEME-GLOBALS", true]], "mbis_radial_points (globals)": [[1704, "term-MBIS_RADIAL_POINTS-GLOBALS", true]], "mbis_spherical_points (globals)": [[1704, "term-MBIS_SPHERICAL_POINTS-GLOBALS", true]], "mcscf": [[1789, "index-0", false], [1789, "index-1", false]], "mcscf total energy": [[1776, "psivar-MCSCF-TOTAL-ENERGY", false]], "mcscf() (in module psi4.core)": [[215, "psi4.core.mcscf", false]], "mcscf_algorithm (detci)": [[1704, "term-MCSCF_ALGORITHM-DETCI", true]], "mcscf_ci_cleanup (detci)": [[1704, "term-MCSCF_CI_CLEANUP-DETCI", true]], "mcscf_diis_error_type (detci)": [[1704, "term-MCSCF_DIIS_ERROR_TYPE-DETCI", true]], "mcscf_diis_freq (detci)": [[1704, "term-MCSCF_DIIS_FREQ-DETCI", true]], "mcscf_diis_max_vecs (detci)": [[1704, "term-MCSCF_DIIS_MAX_VECS-DETCI", true]], "mcscf_diis_start (detci)": [[1704, "term-MCSCF_DIIS_START-DETCI", true]], "mcscf_dpd_cleanup (detci)": [[1704, "term-MCSCF_DPD_CLEANUP-DETCI", true]], "mcscf_e_convergence (detci)": [[1704, "term-MCSCF_E_CONVERGENCE-DETCI", true]], "mcscf_guess (detci)": [[1704, "term-MCSCF_GUESS-DETCI", true]], "mcscf_max_rot (detci)": [[1704, "term-MCSCF_MAX_ROT-DETCI", true]], "mcscf_maxiter (detci)": [[1704, "term-MCSCF_MAXITER-DETCI", true]], "mcscf_object() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.mcscf_object", false]], "mcscf_r_convergence (detci)": [[1704, "term-MCSCF_R_CONVERGENCE-DETCI", true]], "mcscf_rotate (detci)": [[1704, "term-MCSCF_ROTATE-DETCI", true]], "mcscf_so_start_e (detci)": [[1704, "term-MCSCF_SO_START_E-DETCI", true]], "mcscf_so_start_grad (detci)": [[1704, "term-MCSCF_SO_START_GRAD-DETCI", true]], "mcscf_type (detci)": [[1704, "term-MCSCF_TYPE-DETCI", true]], "mdi_run() (in module psi4.driver)": [[312, "psi4.driver.mdi_run", false]], "memdfjk (class in psi4.core)": [[102, "psi4.core.MemDFJK", false]], "memory": [[1832, "index-1", false]], "memory_estimate() (psi4.core.jk method)": [[92, "psi4.core.JK.memory_estimate", false]], "message (psi4.driver.convergenceerror attribute)": [[266, "psi4.driver.ConvergenceError.message", false]], "message (psi4.driver.managedmethoderror attribute)": [[268, "psi4.driver.ManagedMethodError.message", false]], "message (psi4.driver.missingmethoderror attribute)": [[269, "psi4.driver.MissingMethodError.message", false]], "message (psi4.driver.optimizationconvergenceerror attribute)": [[270, "psi4.driver.OptimizationConvergenceError.message", false]], "message (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.message", false]], "message (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.message", false]], "message (psi4.driver.testcomparisonerror attribute)": [[278, "psi4.driver.TestComparisonError.message", false]], "message (psi4.driver.validationerror attribute)": [[280, "psi4.driver.ValidationError.message", false]], "message_box() (in module psi4.driver)": [[313, "psi4.driver.message_box", false]], "message_box() (in module psi4.driver.p4util)": [[364, "psi4.driver.p4util.message_box", false]], "meta_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.meta_cutoff", false]], "metadata (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.metadata", false]], "metameta (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.metameta", false]], "metameta (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.metameta", false]], "method (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.method", false]], "method (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.method", false]], "method (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.method", false]], "method (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.method", false]], "method alias": [[1834, "index-0", false]], "metric() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.metric", false]], "metric_inv() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.metric_inv", false]], "min_ccd_diisvecs (sapt)": [[1704, "term-MIN_CCD_DIISVECS-SAPT", true]], "minao_basis (fisapt)": [[1704, "term-MINAO_BASIS-FISAPT", true]], "minima": [[1802, "index-1", false]], "mintshelper (class in psi4.core)": [[103, "psi4.core.MintsHelper", false]], "mintshelper() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.mintshelper", false]], "mintshelper() (psi4.core.rhf method)": [[128, "psi4.core.RHF.mintshelper", false]], "mintshelper() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.mintshelper", false]], "mintshelper() (psi4.core.uhf method)": [[145, "psi4.core.UHF.mintshelper", false]], "mintshelper() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mintshelper", false]], "missingmethoderror": [[269, "psi4.driver.MissingMethodError", false]], "mixed (detci)": [[1704, "term-MIXED-DETCI", true]], "mixed4 (detci)": [[1704, "term-MIXED4-DETCI", true]], "mk-mrcc": [[1829, "index-0", false]], "mkl_num_threads": [[1767, "envvar-MKL_NUM_THREADS", false], [1767, "index-8", false]], "mkl_root": [[1738, "envvar-MKL_ROOT", false]], "mo_diis_num_vecs (dfocc)": [[1704, "term-MO_DIIS_NUM_VECS-DFOCC", true]], "mo_elec_dip_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_elec_dip_deriv1", false]], "mo_erf_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_erf_eri", false]], "mo_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_eri", false]], "mo_extents() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mo_extents", false]], "mo_f12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12", false]], "mo_f12_double_commutator() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12_double_commutator", false]], "mo_f12_squared() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12_squared", false]], "mo_f12g12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12g12", false]], "mo_maxiter (dfocc)": [[1704, "term-MO_MAXITER-DFOCC", true]], "mo_maxiter (occ)": [[1704, "term-MO_MAXITER-OCC", true]], "mo_oei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_oei_deriv1", false]], "mo_oei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_oei_deriv2", false]], "mo_overlap_half_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_overlap_half_deriv1", false]], "mo_read (mcscf)": [[1704, "term-MO_READ-MCSCF", true]], "mo_read (occ)": [[1704, "term-MO_READ-OCC", true]], "mo_spin_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_spin_eri", false]], "mo_step_max (dfocc)": [[1704, "term-MO_STEP_MAX-DFOCC", true]], "mo_step_max (occ)": [[1704, "term-MO_STEP_MAX-OCC", true]], "mo_tei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_tei_deriv1", false]], "mo_tei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_tei_deriv2", false]], "mo_transform() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_transform", false]], "mo_write (occ)": [[1704, "term-MO_WRITE-OCC", true]], "module": [[1772, "module-psi4.driver.qcdb.vib", false], [1827, "module-psi4.core", false], [1827, "module-psi4.driver", false], [1827, "module-psi4.driver.p4util", false]], "module (cphf)": [[1704, "term-MODULE-CPHF", true]], "module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.module", false]], "mofa() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFa", false]], "mofb() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFb", false]], "mofeff() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFeff", false]], "mograd_damping (occ)": [[1704, "term-MOGRAD_DAMPING-OCC", true]], "molden": [[1791, "index-0", false]], "molden() (in module psi4.driver)": [[314, "psi4.driver.molden", false]], "molden_with_virtual (globals)": [[1704, "term-MOLDEN_WITH_VIRTUAL-GLOBALS", true]], "molden_write (dfocc)": [[1704, "term-MOLDEN_WRITE-DFOCC", true]], "molden_write (scf)": [[1704, "term-MOLDEN_WRITE-SCF", true]], "moldenwriter (class in psi4.core)": [[104, "psi4.core.MoldenWriter", false]], "molecular_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.molecular_charge", false]], "moleculargrid (class in psi4.core)": [[105, "psi4.core.MolecularGrid", false]], "molecule": [[1782, "index-4", false], [1833, "index-0", false], [1833, "index-1", false], [1833, "index-2", false], [1833, "index-3", false], [1833, "index-4", false], [1833, "index-5", false], [1833, "index-7", false]], "molecule (class in psi4.core)": [[106, "psi4.core.Molecule", false]], "molecule (class in psi4.driver.qcdb)": [[1768, "psi4.driver.qcdb.Molecule", false]], "molecule (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.molecule", false]], "molecule (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.molecule", false]], "molecule (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.molecule", false]], "molecule (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.molecule", false]], "molecule specification": [[1782, "index-4", false]], "molecule() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.molecule", false]], "molecule() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.molecule", false]], "molecule() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.molecule", false]], "molecule_get_attr() (in module psi4.driver)": [[315, "psi4.driver.molecule_get_attr", false]], "molecule_set_attr() (in module psi4.driver)": [[316, "psi4.driver.molecule_set_attr", false]], "mom": [[1838, "index-2", false]], "mom_excited_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.MOM_excited_", false]], "mom_occ (scf)": [[1704, "term-MOM_OCC-SCF", true]], "mom_performed_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.MOM_performed_", false]], "mom_start (scf)": [[1704, "term-MOM_START-SCF", true]], "mom_vir (scf)": [[1704, "term-MOM_VIR-SCF", true]], "montage": [[1750, "envvar-MONTAGE", false], [1750, "index-2", false]], "mospace (class in psi4.core)": [[98, "psi4.core.MOSpace", false]], "move_atom() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.move_atom", false]], "move_to_com() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.move_to_com", false]], "mowriter (class in psi4.core)": [[99, "psi4.core.MOWriter", false]], "mp2": [[1756, "index-0", false]], "mp2 alpha-alpha pair energies": [[1776, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", false]], "mp2 alpha-beta pair energies": [[1776, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", false]], "mp2 correlation energy": [[1776, "psivar-MP2-CORRELATION-ENERGY", false]], "mp2 dipole gradient": [[1776, "psivar-MP2-DIPOLE-GRADIENT", false]], "mp2 doubles energy": [[1776, "psivar-MP2-DOUBLES-ENERGY", false]], "mp2 opposite-spin correlation energy": [[1776, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp2 same-spin correlation energy": [[1776, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", false]], "mp2 singles energy": [[1776, "psivar-MP2-SINGLES-ENERGY", false]], "mp2 singlet pair energies": [[1776, "psivar-MP2-SINGLET-PAIR-ENERGIES", false]], "mp2 total energy": [[1776, "psivar-MP2-TOTAL-ENERGY", false]], "mp2 total gradient": [[1776, "psivar-MP2-TOTAL-GRADIENT", false]], "mp2 total hessian": [[1776, "psivar-MP2-TOTAL-HESSIAN", false]], "mp2 triplet pair energies": [[1776, "psivar-MP2-TRIPLET-PAIR-ENERGIES", false]], "mp2-ccsd total energy": [[1776, "psivar-MP2-CCSD-TOTAL-ENERGY", false]], "mp2.5 correlation energy": [[1776, "psivar-MP2.5-CORRELATION-ENERGY", false]], "mp2.5 doubles energy": [[1776, "psivar-MP2.5-DOUBLES-ENERGY", false]], "mp2.5 opposite-spin correlation energy": [[1776, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp2.5 same-spin correlation energy": [[1776, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY", false]], "mp2.5 singles energy": [[1776, "psivar-MP2.5-SINGLES-ENERGY", false]], "mp2.5 total energy": [[1776, "psivar-MP2.5-TOTAL-ENERGY", false]], "mp2_amp_type (dfocc)": [[1704, "term-MP2_AMP_TYPE-DFOCC", true]], "mp2_amps_print (ccenergy)": [[1704, "term-MP2_AMPS_PRINT-CCENERGY", true]], "mp2_ccsd_method (psimrcc)": [[1704, "term-MP2_CCSD_METHOD-PSIMRCC", true]], "mp2_guess (psimrcc)": [[1704, "term-MP2_GUESS-PSIMRCC", true]], "mp2_os_scale (ccenergy)": [[1704, "term-MP2_OS_SCALE-CCENERGY", true]], "mp2_os_scale (dfmp2)": [[1704, "term-MP2_OS_SCALE-DFMP2", true]], "mp2_os_scale (dfocc)": [[1704, "term-MP2_OS_SCALE-DFOCC", true]], "mp2_os_scale (occ)": [[1704, "term-MP2_OS_SCALE-OCC", true]], "mp2_scale_os (fnocc)": [[1704, "term-MP2_SCALE_OS-FNOCC", true]], "mp2_scale_ss (fnocc)": [[1704, "term-MP2_SCALE_SS-FNOCC", true]], "mp2_sos_scale (dfocc)": [[1704, "term-MP2_SOS_SCALE-DFOCC", true]], "mp2_sos_scale (occ)": [[1704, "term-MP2_SOS_SCALE-OCC", true]], "mp2_sos_scale2 (dfocc)": [[1704, "term-MP2_SOS_SCALE2-DFOCC", true]], "mp2_sos_scale2 (occ)": [[1704, "term-MP2_SOS_SCALE2-OCC", true]], "mp2_ss_scale (ccenergy)": [[1704, "term-MP2_SS_SCALE-CCENERGY", true]], "mp2_ss_scale (dfmp2)": [[1704, "term-MP2_SS_SCALE-DFMP2", true]], "mp2_ss_scale (dfocc)": [[1704, "term-MP2_SS_SCALE-DFOCC", true]], "mp2_ss_scale (occ)": [[1704, "term-MP2_SS_SCALE-OCC", true]], "mp2_type (globals)": [[1704, "term-MP2_TYPE-GLOBALS", true]], "mp3 correlation energy": [[1776, "psivar-MP3-CORRELATION-ENERGY", false]], "mp3 doubles energy": [[1776, "psivar-MP3-DOUBLES-ENERGY", false]], "mp3 opposite-spin correlation energy": [[1776, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp3 same-spin correlation energy": [[1776, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", false]], "mp3 singles energy": [[1776, "psivar-MP3-SINGLES-ENERGY", false]], "mp3 total energy": [[1776, "psivar-MP3-TOTAL-ENERGY", false]], "mp4": [[1771, "index-1", false]], "mp4 correlation energy": [[1776, "psivar-MP4-CORRELATION-ENERGY", false]], "mp4 total energy": [[1776, "psivar-MP4-TOTAL-ENERGY", false]], "mp4(sdq) correlation energy": [[1776, "psivar-MP4-SDQ-CORRELATION-ENERGY", false]], "mp4(sdq) total energy": [[1776, "psivar-MP4-SDQ-TOTAL-ENERGY", false]], "mp4(sdtq) correlation energy": [[1776, "psivar-MP4-SDTQ-CORRELATION-ENERGY", false]], "mp4(sdtq) total energy": [[1776, "psivar-MP4-SDTQ-TOTAL-ENERGY", false]], "mp4(t) correction energy": [[1776, "psivar-MP4-T-CORRECTION-ENERGY", false]], "mp_type (globals)": [[1704, "term-MP_TYPE-GLOBALS", true]], "mpn (detci)": [[1704, "term-MPN-DETCI", true]], "mpn correlation energy": [[1776, "psivar-MPn-CORRELATION-ENERGY", false]], "mpn total energy": [[1776, "psivar-MPn-TOTAL-ENERGY", false]], "mpn_order_save (detci)": [[1704, "term-MPN_ORDER_SAVE-DETCI", true]], "mpn_schmidt (detci)": [[1704, "term-MPN_SCHMIDT-DETCI", true]], "mpn_wigner (detci)": [[1704, "term-MPN_WIGNER-DETCI", true]], "mrcc": [[1792, "index-0", false]], "mrcc total energy": [[1776, "psivar-MRCC-TOTAL-ENERGY", false]], "mrcc_generate_input() (in module psi4.core)": [[216, "psi4.core.mrcc_generate_input", false]], "mrcc_level (mrcc)": [[1704, "term-MRCC_LEVEL-MRCC", true]], "mrcc_load_densities() (in module psi4.core)": [[217, "psi4.core.mrcc_load_densities", false]], "mrcc_method (mrcc)": [[1704, "term-MRCC_METHOD-MRCC", true]], "mrcc_num_doublet_roots (mrcc)": [[1704, "term-MRCC_NUM_DOUBLET_ROOTS-MRCC", true]], "mrcc_num_singlet_roots (mrcc)": [[1704, "term-MRCC_NUM_SINGLET_ROOTS-MRCC", true]], "mrcc_num_triplet_roots (mrcc)": [[1704, "term-MRCC_NUM_TRIPLET_ROOTS-MRCC", true]], "mrcc_omp_num_threads (mrcc)": [[1704, "term-MRCC_OMP_NUM_THREADS-MRCC", true]], "mrcc_restart (mrcc)": [[1704, "term-MRCC_RESTART-MRCC", true]], "mrpt total energy": [[1776, "psivar-MRPT-TOTAL-ENERGY", false]], "ms0 (detci)": [[1704, "term-MS0-DETCI", true]], "mtd 128-pole": [[1776, "psivar-mtd-128-POLE", false]], "mtd 32-pole": [[1776, "psivar-mtd-32-POLE", false]], "mtd 64-pole": [[1776, "psivar-mtd-64-POLE", false]], "mtd dipole": [[1776, "psivar-mtd-DIPOLE", false]], "mtd hexadecapole": [[1776, "psivar-mtd-HEXADECAPOLE", false]], "mtd octupole": [[1776, "psivar-mtd-OCTUPOLE", false]], "mtd quadrupole": [[1776, "psivar-mtd-QUADRUPOLE", false]], "mulliken charges": [[1776, "psivar-MULLIKEN-CHARGES", false]], "multi-configurational self-consistent-field": [[1789, "index-2", false]], "multiple fragments": [[1833, "index-7", false]], "multiple in input file": [[1833, "index-1", false]], "multiple within molecule": [[1730, "index-1", false]], "multiplicity": [[1833, "index-2", false]], "multiplicity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.multiplicity", false]], "multipole_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.multipole_grad", false]], "multipoleint (class in psi4.core)": [[107, "psi4.core.MultipoleInt", false]], "multipolesymmetry (class in psi4.core)": [[108, "psi4.core.MultipoleSymmetry", false]], "multireference": [[1829, "index-0", false]], "n() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.n", false]], "n() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.n", false]], "n_ecp_core() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_ecp_core", false]], "n_ecp_shell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_ecp_shell_on_center", false]], "n_frozen_core() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_frozen_core", false]], "nablaint (class in psi4.core)": [[109, "psi4.core.NablaInt", false]], "nallatom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nallatom", false]], "nalpha() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalpha", false]], "nalphapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalphapi", false]], "name (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.name", false]], "name (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.name", false]], "name (psi4.core.dimension attribute)": [[64, "psi4.core.Dimension.name", false]], "name (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.name", false]], "name (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.name", false]], "name (psi4.core.geometryunits attribute)": [[83, "psi4.core.GeometryUnits.name", false]], "name (psi4.core.intvector attribute)": [[88, "psi4.core.IntVector.name", false]], "name (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.name", false]], "name (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.name", false]], "name (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.name", false]], "name (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.name", false]], "name (psi4.core.vector attribute)": [[148, "psi4.core.Vector.name", false]], "name() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.name", false]], "name() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.name", false]], "name() (psi4.core.functional method)": [[80, "psi4.core.Functional.name", false]], "name() (psi4.core.jk method)": [[92, "psi4.core.JK.name", false]], "name() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.name", false]], "name() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.name", false]], "name() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.name", false]], "name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.name", false]], "nao() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nao", false]], "nat_orbs (detci)": [[1704, "term-NAT_ORBS-DETCI", true]], "nat_orbs (dfocc)": [[1704, "term-NAT_ORBS-DFOCC", true]], "nat_orbs (fnocc)": [[1704, "term-NAT_ORBS-FNOCC", true]], "nat_orbs (occ)": [[1704, "term-NAT_ORBS-OCC", true]], "nat_orbs_t2 (sapt)": [[1704, "term-NAT_ORBS_T2-SAPT", true]], "nat_orbs_t3 (sapt)": [[1704, "term-NAT_ORBS_T3-SAPT", true]], "nat_orbs_v4 (sapt)": [[1704, "term-NAT_ORBS_V4-SAPT", true]], "natom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.natom", false]], "naux (cc)": [[1776, "psivar-NAUX-CC", false]], "naux (scf)": [[1776, "psivar-NAUX-SCF", false]], "nbeta() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbeta", false]], "nbetapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbetapi", false]], "nbf() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nbf", false]], "nbf() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.nbf", false]], "nblocks() (psi4.core.vbase method)": [[147, "psi4.core.VBase.nblocks", false]], "nbodies_per_mc_level (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.nbodies_per_mc_level", false]], "nbody (i, j, ..., k)@(a, b, ..., c) total energy": [[1776, "psivar-NBODY-i-j-...-k-a-b-...-c-TOTAL-ENERGY", false]], "nbody number": [[1776, "psivar-NBODY-NUMBER", false]], "nbody() (in module psi4.driver.driver_nbody)": [[1794, "psi4.driver.driver_nbody.nbody", false]], "ncartesian (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.ncartesian", false]], "ncd() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.ncd", false]], "ncenter (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.ncenter", false]], "ndet() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.ndet", false]], "needs_grac() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_grac", false]], "needs_vv10() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_vv10", false]], "needs_xc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_xc", false]], "new_civector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.new_civector", false]], "new_triples (ccenergy)": [[1704, "term-NEW_TRIPLES-CCENERGY", true]], "new_triples (cceom)": [[1704, "term-NEW_TRIPLES-CCEOM", true]], "new_vector() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.new_vector", false]], "next() (psi4.core.aoshellcombinationsiterator method)": [[3, "psi4.core.AOShellCombinationsIterator.next", false]], "nfragments (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.nfragments", false]], "nfragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nfragments", false]], "nfrzc() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nfrzc", false]], "nfunction (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.nfunction", false]], "ngamma() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.ngamma", false]], "nil() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.nil", false]], "nirrep() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.nirrep", false]], "nirrep() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.nirrep", false]], "nirrep() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.nirrep", false]], "nirrep() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.nirrep", false]], "nirrep() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.nirrep", false]], "nirrep() (psi4.core.vector method)": [[148, "psi4.core.Vector.nirrep", false]], "nirrep() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nirrep", false]], "nl_dispersion_parameters (scf)": [[1704, "term-NL_DISPERSION_PARAMETERS-SCF", true]], "nmo() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmo", false]], "nmopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmopi", false]], "no_dfile (detci)": [[1704, "term-NO_DFILE-DETCI", true]], "no_occupations() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.no_occupations", false]], "no_reorient": [[1833, "index-2", false]], "no_singles (psimrcc)": [[1704, "term-NO_SINGLES-PSIMRCC", true]], "nocp (psi4.driver.driver_nbody.bsseenum attribute)": [[1794, "psi4.driver.driver_nbody.BsseEnum.nocp", false]], "norm() (psi4.core.civector method)": [[12, "psi4.core.CIVector.norm", false]], "norm() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.norm", false]], "normal_modes_write (findif)": [[1704, "term-NORMAL_MODES_WRITE-FINDIF", true]], "normalize() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.normalize", false]], "normalized (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.Normalized", false]], "np (psi4.core.civector attribute)": [[12, "psi4.core.CIVector.np", false]], "np (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.np", false]], "np (psi4.core.vector attribute)": [[148, "psi4.core.Vector.np", false]], "np_read() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.np_read", false]], "np_read() (psi4.core.vector class method)": [[148, "psi4.core.Vector.np_read", false]], "np_write() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.np_write", false]], "np_write() (psi4.core.vector method)": [[148, "psi4.core.Vector.np_write", false]], "nph (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.nph", false]], "nph (psi4.core.vector attribute)": [[148, "psi4.core.Vector.nph", false]], "npoints() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.npoints", false]], "npoints() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.npoints", false]], "nprimitive (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.nprimitive", false]], "nprimitive() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nprimitive", false]], "nshell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nshell", false]], "nshell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nshell_on_center", false]], "nso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nso", false]], "nsopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nsopi", false]], "nuclear repulsion energy": [[1776, "psivar-NUCLEAR-REPULSION-ENERGY", false]], "nuclear() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.nuclear", false]], "nuclear_dipole() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_dipole", false]], "nuclear_repulsion_energy() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy", false]], "nuclear_repulsion_energy_deriv1() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy_deriv1", false]], "nuclear_repulsion_energy_deriv2() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy_deriv2", false]], "num_amps_print (ccenergy)": [[1704, "term-NUM_AMPS_PRINT-CCENERGY", true]], "num_amps_print (cceom)": [[1704, "term-NUM_AMPS_PRINT-CCEOM", true]], "num_amps_print (cclambda)": [[1704, "term-NUM_AMPS_PRINT-CCLAMBDA", true]], "num_amps_print (ccresponse)": [[1704, "term-NUM_AMPS_PRINT-CCRESPONSE", true]], "num_amps_print (detci)": [[1704, "term-NUM_AMPS_PRINT-DETCI", true]], "num_core_orbitals (adc)": [[1704, "term-NUM_CORE_ORBITALS-ADC", true]], "num_dets_print (detci)": [[1704, "term-NUM_DETS_PRINT-DETCI", true]], "num_frozen_docc (globals)": [[1704, "term-NUM_FROZEN_DOCC-GLOBALS", true]], "num_frozen_uocc (globals)": [[1704, "term-NUM_FROZEN_UOCC-GLOBALS", true]], "num_guesses (adc)": [[1704, "term-NUM_GUESSES-ADC", true]], "num_init_vecs (detci)": [[1704, "term-NUM_INIT_VECS-DETCI", true]], "num_roots (detci)": [[1704, "term-NUM_ROOTS-DETCI", true]], "numint_grid() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.numint_grid", false]], "numinthelper (class in psi4.core)": [[110, "psi4.core.NumIntHelper", false]], "numpy": [[1797, "index-0", false]], "occ() (in module psi4.core)": [[218, "psi4.core.occ", false]], "occ() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.occ", false]], "occ_orbs_print (dfocc)": [[1704, "term-OCC_ORBS_PRINT-DFOCC", true]], "occ_orbs_print (occ)": [[1704, "term-OCC_ORBS_PRINT-OCC", true]], "occ_percentage (fnocc)": [[1704, "term-OCC_PERCENTAGE-FNOCC", true]], "occ_tolerance (fnocc)": [[1704, "term-OCC_TOLERANCE-FNOCC", true]], "occ_tolerance (sapt)": [[1704, "term-OCC_TOLERANCE-SAPT", true]], "occupation_a() (psi4.core.hf method)": [[84, "psi4.core.HF.occupation_a", false]], "occupation_b() (psi4.core.hf method)": [[84, "psi4.core.HF.occupation_b", false]], "ocepa(0) correlation energy": [[1776, "psivar-OCEPA-0-CORRELATION-ENERGY", false]], "ocepa(0) total energy": [[1776, "psivar-OCEPA-0-TOTAL-ENERGY", false]], "odc_guess (dct)": [[1704, "term-ODC_GUESS-DCT", true]], "oeprop": [[1799, "index-0", false]], "oeprop (class in psi4.core)": [[111, "psi4.core.OEProp", false]], "oeprop (dfocc)": [[1704, "term-OEPROP-DFOCC", true]], "oeprop (occ)": [[1704, "term-OEPROP-OCC", true]], "oeprop() (in module psi4.driver)": [[317, "psi4.driver.oeprop", false]], "oeprop() (in module psi4.driver.p4util)": [[365, "psi4.driver.p4util.oeprop", false]], "offdiagonal_ccsd_t (psimrcc)": [[1704, "term-OFFDIAGONAL_CCSD_T-PSIMRCC", true]], "olccd": [[1798, "index-1", false], [1798, "index-5", false]], "olccd correlation energy": [[1776, "psivar-OLCCD-CORRELATION-ENERGY", false]], "olccd doubles energy": [[1776, "psivar-OLCCD-DOUBLES-ENERGY", false]], "olccd opposite-spin correlation energy": [[1776, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "olccd reference correction energy": [[1776, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", false]], "olccd same-spin correlation energy": [[1776, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", false]], "olccd singles energy": [[1776, "psivar-OLCCD-SINGLES-ENERGY", false]], "olccd total energy": [[1776, "psivar-OLCCD-TOTAL-ENERGY", false]], "omega (ccresponse)": [[1704, "term-OMEGA-CCRESPONSE", true]], "omega() (psi4.core.functional method)": [[80, "psi4.core.Functional.omega", false]], "omega_erf (mints)": [[1704, "term-OMEGA_ERF-MINTS", true]], "omp2": [[1798, "index-1", false], [1798, "index-2", false]], "omp2 correlation energy": [[1776, "psivar-OMP2-CORRELATION-ENERGY", false]], "omp2 doubles energy": [[1776, "psivar-OMP2-DOUBLES-ENERGY", false]], "omp2 opposite-spin correlation energy": [[1776, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp2 reference correction energy": [[1776, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", false]], "omp2 same-spin correlation energy": [[1776, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", false]], "omp2 total energy": [[1776, "psivar-OMP2-TOTAL-ENERGY", false]], "omp2.5": [[1798, "index-4", false]], "omp2.5 correlation energy": [[1776, "psivar-OMP2.5-CORRELATION-ENERGY", false]], "omp2.5 doubles energy": [[1776, "psivar-OMP2.5-DOUBLES-ENERGY", false]], "omp2.5 opposite-spin correlation energy": [[1776, "psivar-OMP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp2.5 reference correction energy": [[1776, "psivar-OMP2.5-REFERENCE-CORRECTION-ENERGY", false]], "omp2.5 same-spin correlation energy": [[1776, "psivar-OMP2.5-SAME-SPIN-CORRELATION-ENERGY", false]], "omp2.5 total energy": [[1776, "psivar-OMP2.5-TOTAL-ENERGY", false]], "omp3": [[1798, "index-1", false], [1798, "index-3", false]], "omp3 correlation energy": [[1776, "psivar-OMP3-CORRELATION-ENERGY", false]], "omp3 doubles energy": [[1776, "psivar-OMP3-DOUBLES-ENERGY", false]], "omp3 opposite-spin correlation energy": [[1776, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp3 reference correction energy": [[1776, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", false]], "omp3 same-spin correlation energy": [[1776, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", false]], "omp3 total energy": [[1776, "psivar-OMP3-TOTAL-ENERGY", false]], "omp_nested": [[1756, "index-2", false], [1756, "index-3", false], [1767, "envvar-OMP_NESTED", false]], "omp_num_threads": [[661, "index-0", false], [1206, "index-0", false], [1224, "index-0", false], [1240, "index-0", false], [1704, "index-0", false], [1704, "index-1", false], [1743, "index-9", false], [1767, "envvar-OMP_NUM_THREADS", false], [1767, "index-14", false], [1767, "index-7", false]], "one-electron energy": [[1776, "psivar-ONE-ELECTRON-ENERGY", false]], "one_electron_integrals() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.one_electron_integrals", false]], "onebodyaoint (class in psi4.core)": [[112, "psi4.core.OneBodyAOInt", false]], "onebodysoint (class in psi4.core)": [[113, "psi4.core.OneBodySOInt", false]], "onel_hx() (psi4.core.hf method)": [[84, "psi4.core.HF.onel_Hx", false]], "onepdm (dfmp2)": [[1704, "term-ONEPDM-DFMP2", true]], "onepot_grid_read (scf)": [[1704, "term-ONEPOT_GRID_READ-SCF", true]], "oo_scale (dfocc)": [[1704, "term-OO_SCALE-DFOCC", true]], "opdm (dct)": [[1704, "term-OPDM-DCT", true]], "opdm (detci)": [[1704, "term-OPDM-DETCI", true]], "opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.opdm", false]], "opdm_only (ccdensity)": [[1704, "term-OPDM_ONLY-CCDENSITY", true]], "opdm_relax (ccdensity)": [[1704, "term-OPDM_RELAX-CCDENSITY", true]], "opdm_relax (dfmp2)": [[1704, "term-OPDM_RELAX-DFMP2", true]], "open() (psi4.core.io method)": [[86, "psi4.core.IO.open", false]], "open_check() (psi4.core.io method)": [[86, "psi4.core.IO.open_check", false]], "operate() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.operate", false]], "opt()": [[1800, "index-0", false]], "opt() (in module psi4.driver)": [[318, "psi4.driver.opt", false]], "opt_coordinates (optking)": [[1704, "term-OPT_COORDINATES-OPTKING", true]], "opt_method (dfocc)": [[1704, "term-OPT_METHOD-DFOCC", true]], "opt_method (occ)": [[1704, "term-OPT_METHOD-OCC", true]], "opt_restart (optking)": [[1704, "term-OPT_RESTART-OPTKING", true]], "opt_type (optking)": [[1704, "term-OPT_TYPE-OPTKING", true]], "optimization iterations": [[1776, "psivar-OPTIMIZATION-ITERATIONS", false]], "optimizationconvergenceerror": [[270, "psi4.driver.OptimizationConvergenceError", false]], "optimize()": [[1800, "index-0", false]], "optimize() (in module psi4.driver)": [[319, "psi4.driver.optimize", false]], "optimize_geometric() (in module psi4.driver)": [[320, "psi4.driver.optimize_geometric", false]], "option_exists_in_module() (in module psi4.core)": [[219, "psi4.core.option_exists_in_module", false]], "options (class in psi4.core)": [[114, "psi4.core.Options", false]], "options() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.options", false]], "options_to_python() (in module psi4.core)": [[220, "psi4.core.options_to_python", false]], "optionsstate (class in psi4.driver.p4util)": [[327, "psi4.driver.p4util.OptionsState", false]], "optionsstatecm() (in module psi4.driver.p4util)": [[328, "psi4.driver.p4util.OptionsStateCM", false]], "optionstate (class in psi4.driver.p4util)": [[326, "psi4.driver.p4util.OptionState", false]], "orb_opt (dfocc)": [[1704, "term-ORB_OPT-DFOCC", true]], "orb_opt (occ)": [[1704, "term-ORB_OPT-OCC", true]], "orb_resp_solver (dfocc)": [[1704, "term-ORB_RESP_SOLVER-DFOCC", true]], "orb_resp_solver (occ)": [[1704, "term-ORB_RESP_SOLVER-OCC", true]], "orbital-optimized methods": [[1798, "index-1", false]], "orbital-optimized methods, olccd": [[1798, "index-0", false]], "orbital-optimized methods, omp2": [[1798, "index-0", false]], "orbital-optimized methods, 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false]], "orth_type (dfocc)": [[1704, "term-ORTH_TYPE-DFOCC", true]], "orth_type (occ)": [[1704, "term-ORTH_TYPE-OCC", true]], "os_scale (occ)": [[1704, "term-OS_SCALE-OCC", true]], "outfile_name() (in module psi4.core)": [[221, "psi4.core.outfile_name", false]], "output": [[1740, "index-2", false], [1752, "index-3", false], [1802, "index-4", false], [1837, "index-5", false], [1843, "index-1", false]], "overlap() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.overlap", false]], "overlap_3c() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.overlap_3c", false]], "overlap_check (cceom)": [[1704, "term-OVERLAP_CHECK-CCEOM", true]], "overlap_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.overlap_grad", false]], "overlapint (class in psi4.core)": [[116, "psi4.core.OverlapInt", false]], "owner_group (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.owner_group", false]], "p (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.p", false]], "p (thermo)": [[1704, "term-P-THERMO", true]], "pair_energies_print (ccenergy)": [[1704, "term-PAIR_ENERGIES_PRINT-CCENERGY", true]], "parallel (scf)": [[1704, "term-PARALLEL-SCF", true]], "parallel operation": [[1767, "index-6", false]], "parent_atom() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.parent_atom", false]], "parent_symmetry (globals)": [[1704, "term-PARENT_SYMMETRY-GLOBALS", true]], "parsingerror": [[271, "psi4.driver.ParsingError", false]], "partial_cholesky_factorize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.partial_cholesky_factorize", false]], "partition() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.partition", false]], "pasturerequirederror": [[272, "psi4.driver.PastureRequiredError", false]], "path": [[2, "index-1", false], [106, "index-0", false], [1738, "index-1", false], [1738, "index-10", false], [1738, "index-11", false], [1738, "index-12", false], [1738, "index-13", false], [1738, "index-14", false], [1738, "index-15", false], [1738, "index-16", false], [1738, "index-17", false], [1738, "index-18", false], [1738, "index-19", false], [1738, "index-24", false], [1738, "index-25", false], [1738, "index-26", false], [1738, "index-5", false], [1738, "index-7", false], [1743, "index-1", false], [1743, "index-3", false], [1743, "index-5", false], [1743, "index-7", false], [1748, "index-0", false], [1748, "index-3", false], [1748, "index-5", false], [1748, "index-6", false], [1748, "index-7", false], [1759, "index-1", false], [1767, "envvar-PATH", false], [1767, "index-17", false], [1767, "index-18", false], [1774, "index-1", false], [1774, "index-2", false], [1792, "index-1", false]], "pbs queueing system": [[1767, "index-9", false]], "pcg_beta_type (dfocc)": [[1704, "term-PCG_BETA_TYPE-DFOCC", true]], "pcg_beta_type (occ)": [[1704, "term-PCG_BETA_TYPE-OCC", true]], "pcg_convergence (dfocc)": [[1704, "term-PCG_CONVERGENCE-DFOCC", true]], "pcg_convergence (occ)": [[1704, "term-PCG_CONVERGENCE-OCC", true]], "pcg_maxiter (dfocc)": [[1704, "term-PCG_MAXITER-DFOCC", true]], "pcg_maxiter (occ)": [[1704, "term-PCG_MAXITER-OCC", true]], "pcm": [[1754, "index-0", false], [1803, "index-0", false], [1803, "index-1", false]], "pcm (globals)": [[1704, "term-PCM-GLOBALS", true]], "pcm polarization energy": [[1776, "psivar-PCM-POLARIZATION-ENERGY", false]], "pcm_cc_type (pcm)": [[1704, "term-PCM_CC_TYPE-PCM", true]], "pcm_enabled() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.PCM_enabled", false]], "pcm_helper() (in module psi4.driver)": [[379, "psi4.driver.pcm_helper", false]], "pcm_helper() (in module psi4.driver.p4util)": [[366, "psi4.driver.p4util.pcm_helper", false]], "pcm_scf_type (pcm)": [[1704, "term-PCM_SCF_TYPE-PCM", true]], "pcmsolver": [[1803, "index-0", false]], "pcmsolver_parsed_fname (pcm)": [[1704, "term-PCMSOLVER_PARSED_FNAME-PCM", true]], "pe": [[1749, "index-0", false], [1749, "index-1", false]], "pe (globals)": [[1704, "term-PE-GLOBALS", true]], "pe energy": [[1776, "psivar-PE-ENERGY", false]], "pe_ecp (pe)": [[1704, "term-PE_ECP-PE", true]], "pep1": [[1804, "index-0", false]], "perturb_cbs (psimrcc)": [[1704, "term-PERTURB_CBS-PSIMRCC", true]], "perturb_cbs_coupling (psimrcc)": [[1704, "term-PERTURB_CBS_COUPLING-PSIMRCC", true]], "perturb_dipole (scf)": [[1704, "term-PERTURB_DIPOLE-SCF", true]], "perturb_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.perturb_grad", false]], "perturb_h (scf)": [[1704, "term-PERTURB_H-SCF", true]], "perturb_magnitude (detci)": [[1704, "term-PERTURB_MAGNITUDE-DETCI", true]], "perturb_magnitude (scf)": [[1704, "term-PERTURB_MAGNITUDE-SCF", true]], "perturb_with (scf)": [[1704, "term-PERTURB_WITH-SCF", true]], "petite_list() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.petite_list", false]], "petite_list() (psi4.core.sobasisset method)": [[132, "psi4.core.SOBasisSet.petite_list", false]], "petite_list1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.petite_list1", false]], "petitelist (class in psi4.core)": [[118, "psi4.core.PetiteList", false]], "phi_points (scf)": [[1704, "term-PHI_POINTS-SCF", true]], "physconst": [[1706, "index-0", false]], "physical constants": [[1832, "index-0", false]], "pitzer_to_ci_order_onel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_onel", false]], "pitzer_to_ci_order_twoel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_twoel", false]], "pk_all_nonsym (scf)": [[1704, "term-PK_ALL_NONSYM-SCF", true]], "pk_max_buckets (scf)": [[1704, "term-PK_MAX_BUCKETS-SCF", true]], "plan() (psi4.driver.atomiccomputer method)": [[265, "psi4.driver.AtomicComputer.plan", false]], "plan() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.plan", false]], "plan() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.plan", false]], "plan() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.plan", false]], "plan() (psi4.driver.task_base.basecomputer method)": [[1768, "psi4.driver.task_base.BaseComputer.plan", false]], "play() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.play", false]], "plugin": [[1807, "index-0", false]], "plugin() (in module psi4.core)": [[222, "psi4.core.plugin", false]], "plugin_close() (in module psi4.core)": [[223, "psi4.core.plugin_close", false]], "plugin_close_all() (in module psi4.core)": [[224, "psi4.core.plugin_close_all", false]], "plugin_load() (in module psi4.core)": [[225, "psi4.core.plugin_load", false]], "plump_qcvar() (in module psi4.driver.p4util)": [[367, "psi4.driver.p4util.plump_qcvar", false]], "pmlocalizer (class in psi4.core)": [[117, "psi4.core.PMLocalizer", false]], "pno_convergence (dlpno)": [[1704, "term-PNO_CONVERGENCE-DLPNO", true]], "point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.point_group", false]], "point_values() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.point_values", false]], "pointfunctions (class in psi4.core)": [[119, "psi4.core.PointFunctions", false]], "pointgroup (class in psi4.core)": [[120, "psi4.core.PointGroup", false]], "points (findif)": [[1704, "term-POINTS-FINDIF", true]], "pop() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.pop", false]], "populateextern() (psi4.driver.qmmmbohr method)": [[275, "psi4.driver.QMMMbohr.populateExtern", false]], "position_camera() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.position_camera", false]], "potential_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.potential_grad", false]], "potential_integral() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.potential_integral", false]], "potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variable", false]], "potential_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.potential_variables", false]], "potentialint (class in psi4.core)": [[121, "psi4.core.PotentialInt", false]], "potfile (pe)": [[1704, "term-POTFILE-PE", true]], "power() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.power", false]], "ppl_type (dfocc)": [[1704, "term-PPL_TYPE-DFOCC", true]], "precondition() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.precondition", false]], "preconditioner (detci)": [[1704, "term-PRECONDITIONER-DETCI", true]], "prefactor_ecd() (in module psi4.driver.p4util)": [[368, "psi4.driver.p4util.prefactor_ecd", false]], "prefactor_opa() (in module psi4.driver.p4util)": [[369, "psi4.driver.p4util.prefactor_opa", false]], "prepare_options_for_module() (in module psi4.core)": [[226, "psi4.core.prepare_options_for_module", false]], "prepare_options_for_modules() (in module psi4.driver.p4util)": [[370, "psi4.driver.p4util.prepare_options_for_modules", false]], "prepare_options_for_set_options() (in module psi4.driver.p4util)": [[371, "psi4.driver.p4util.prepare_options_for_set_options", false]], "prepare_results() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.prepare_results", false]], "prerequisites": [[1738, "index-0", false]], "presort_so_tei() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.presort_so_tei", false]], "primitivetype (class in psi4.core)": [[122, "psi4.core.PrimitiveType", false]], "print (cphf)": [[1704, "term-PRINT-CPHF", true]], "print (efp)": [[1704, "term-PRINT-EFP", true]], "print (globals)": [[1704, "term-PRINT-GLOBALS", true]], "print (sapt)": [[1704, "term-PRINT-SAPT", true]], "print() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.print", false]], "print() (psi4.core.petitelist method)": [[118, "psi4.core.PetiteList.print", false]], "print_atom_vector() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.print_atom_vector", false]], "print_basis (scf)": [[1704, "term-PRINT_BASIS-SCF", true]], "print_bond_angles() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_bond_angles", false]], "print_cluster() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_cluster", false]], "print_density_threshold() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_density_threshold", false]], "print_detail() (psi4.core.functional method)": [[80, "psi4.core.Functional.print_detail", false]], "print_detail() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_detail", false]], "print_detail_out() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.print_detail_out", false]], "print_distances() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_distances", false]], "print_dpd_lookup() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.print_dpd_lookup", false]], "print_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.print_energies", false]], "print_energy() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_energy", false]], "print_global_options() (in module psi4.core)": [[227, "psi4.core.print_global_options", false]], "print_global_options() (psi4.core.options method)": [[114, "psi4.core.Options.print_global_options", false]], "print_gradient() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_gradient", false]], "print_header() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.print_header", false]], "print_header() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.print_header", false]], "print_header() (psi4.core.hf method)": [[84, "psi4.core.HF.print_header", false]], "print_header() (psi4.core.jk method)": [[92, "psi4.core.JK.print_header", false]], "print_header() (psi4.core.vbase method)": [[147, "psi4.core.VBase.print_header", false]], "print_hessian() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_hessian", false]], "print_in_input_format() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_in_input_format", false]], "print_module_options() (psi4.core.options method)": [[114, "psi4.core.Options.print_module_options", false]], "print_molden_vibs() (in module psi4.driver.qcdb.vib)": [[388, "psi4.driver.qcdb.vib.print_molden_vibs", false]], "print_mos (scf)": [[1704, "term-PRINT_MOS-SCF", true]], "print_noons (globals)": [[1704, "term-PRINT_NOONS-GLOBALS", true]], "print_opt_params (optking)": [[1704, "term-PRINT_OPT_PARAMS-OPTKING", true]], "print_options() (in module psi4.core)": [[228, "psi4.core.print_options", false]], "print_orbitals() (psi4.core.hf method)": [[84, "psi4.core.HF.print_orbitals", false]], "print_out() (in module psi4.core)": [[229, "psi4.core.print_out", false]], "print_out() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.print_out", false]], "print_out() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.print_out", false]], "print_out() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.print_out", false]], "print_out() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.print_out", false]], "print_out() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.print_out", false]], "print_out() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_out", false]], "print_out() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.print_out", false]], "print_out() (psi4.core.functional method)": [[80, "psi4.core.Functional.print_out", false]], "print_out() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.print_out", false]], "print_out() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.print_out", false]], "print_out() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.print_out", false]], "print_out() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out", false]], "print_out() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.print_out", false]], "print_out() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.print_out", false]], "print_out() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_out", false]], "print_out() (psi4.core.vector method)": [[148, "psi4.core.Vector.print_out", false]], "print_out() (psi4.driver.empiricaldispersion method)": [[267, "psi4.driver.EmpiricalDispersion.print_out", false]], "print_out_in_angstrom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_in_angstrom", false]], "print_out_in_bohr() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_in_bohr", false]], "print_out_of_planes() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_of_planes", false]], "print_preiterations() (psi4.core.hf method)": [[84, "psi4.core.HF.print_preiterations", false]], "print_rotational_constants() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_rotational_constants", false]], "print_stability_analysis() (psi4.core.hf method)": [[84, "psi4.core.HF.print_stability_analysis", false]], "print_tensor_pqq() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.print_tensor_pqQ", false]], "print_trailer() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.print_trailer", false]], "print_trajectory_xyz_file (optking)": [[1704, "term-PRINT_TRAJECTORY_XYZ_FILE-OPTKING", true]], "print_variables() (in module psi4.core)": [[230, "psi4.core.print_variables", false]], "print_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.print_vector", false]], "print_vibs() (in module psi4.driver.qcdb.vib)": [[389, "psi4.driver.qcdb.vib.print_vibs", false]], "priority (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.priority", false]], "process_grid (scf)": [[1704, "term-PROCESS_GRID-SCF", true]], "process_input() (in module psi4.driver)": [[380, "psi4.driver.process_input", false]], "process_input() (in module psi4.driver.inputparser)": [[1768, "psi4.driver.inputparser.process_input", false]], "project_densities() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.project_densities", false]], "prop (class in psi4.core)": [[123, "psi4.core.Prop", false]], "prop()": [[1826, "index-0", false]], "prop() (in module psi4.driver)": [[381, "psi4.driver.prop", false]], "prop_all (ccdensity)": [[1704, "term-PROP_ALL-CCDENSITY", true]], "prop_all (cclambda)": [[1704, "term-PROP_ALL-CCLAMBDA", true]], "prop_root (ccdensity)": [[1704, "term-PROP_ROOT-CCDENSITY", true]], "prop_root (cceom)": [[1704, "term-PROP_ROOT-CCEOM", true]], "prop_root (cclambda)": [[1704, "term-PROP_ROOT-CCLAMBDA", true]], "prop_sym (ccdensity)": [[1704, "term-PROP_SYM-CCDENSITY", true]], "prop_sym (cceom)": [[1704, "term-PROP_SYM-CCEOM", true]], "prop_sym (cclambda)": [[1704, "term-PROP_SYM-CCLAMBDA", true]], "properties (globals)": [[1704, "term-PROPERTIES-GLOBALS", true]], "properties()": [[1826, "index-0", false]], "properties() (in module psi4.driver)": [[382, "psi4.driver.properties", false]], "properties() (psi4.core.vbase method)": [[147, "psi4.core.VBase.properties", false]], "properties_origin (globals)": [[1704, "term-PROPERTIES_ORIGIN-GLOBALS", true]], "property (ccenergy)": [[1704, "term-PROPERTY-CCENERGY", true]], "property (ccresponse)": [[1704, "term-PROPERTY-CCRESPONSE", true]], "protocols (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.protocols", false]], "protointvector (class in psi4.core)": [[124, "psi4.core.ProtoIntVector", false]], "protovector (class in psi4.core)": [[125, "psi4.core.ProtoVector", false]], "provenance() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.provenance", false]], "provenance_stamp() (in module psi4.driver.p4util)": [[372, "psi4.driver.p4util.provenance_stamp", false]], "pseudoinverse() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.pseudoinverse", false]], "psi4 command line option": [[1767, "cmdoption-psi4-V", false], [1767, "cmdoption-psi4-a", false], [1767, "cmdoption-psi4-h", false], [1767, "cmdoption-psi4-i", false], [1767, "cmdoption-psi4-inplace", false], [1767, "cmdoption-psi4-k", false], [1767, "cmdoption-psi4-l", false], [1767, "cmdoption-psi4-loglevel", false], [1767, "cmdoption-psi4-m", false], [1767, "cmdoption-psi4-memory", false], [1767, "cmdoption-psi4-module", false], [1767, "cmdoption-psi4-n", false], [1767, "cmdoption-psi4-o", false], [1767, "cmdoption-psi4-psiapi-path", false], [1767, "cmdoption-psi4-qcschema", false], [1767, "cmdoption-psi4-s", false], [1767, "cmdoption-psi4-t", false], [1767, "cmdoption-psi4-v", false]], "psi4.core": [[1827, "module-psi4.core", false]], "psi4.driver": [[1827, "module-psi4.driver", false]], "psi4.driver.p4util": [[1827, "module-psi4.driver.p4util", false]], "psi4.driver.qcdb.vib": [[1772, "module-psi4.driver.qcdb.vib", false]], "psi4fockci": [[1805, "index-0", false]], "psi4rc": [[1767, "index-4", false]], "psi_scratch": [[1738, "index-27", false], [1748, "index-1", false], [1748, "index-2", false], [1748, "index-4", false], [1748, "index-8", false], [1767, "envvar-PSI_SCRATCH", false], [1767, "index-1", false], [1767, "index-12", false], [1767, "index-15", false], [1767, "index-19", false], [1767, "index-2", false], [1767, "index-3", false], [1767, "index-5", false]], "psi_top_srcdir() (in module psi4.core)": [[231, "psi4.core.psi_top_srcdir", false]], "psiclean() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.psiclean", false]], "psidatadir": [[194, "index-0", false], [245, "index-0", false], [1738, "index-3", false], [1738, "index-8", false], [1738, "index-9", false], [1767, "envvar-PSIDATADIR", false], [1767, "index-10", false], [1767, "index-13", false], [1767, "index-8", false], [1827, "index-2", false], [1827, "index-3", false]], "psiexception": [[273, "psi4.driver.PsiException", false]], "psimrcc() (in module psi4.core)": [[232, "psi4.core.psimrcc", false]], "psio_entry (class in psi4.core)": [[233, "psi4.core.psio_entry", false]], "psioh": [[1708, "index-0", false]], "psipath": [[106, "index-1", false], [1730, "index-4", false], [1730, "index-5", false], [1743, "index-2", false], [1743, "index-4", false], [1743, "index-6", false], [1743, "index-8", false], [1767, "envvar-PSIPATH", false], [1767, "index-11", false], [1767, "index-16", false], [1767, "index-20", false], [1767, "index-21", false], [1767, "index-22", false], [1767, "index-23", false], [1774, "index-3", false], [1782, "index-2", false], [1782, "index-3", false], [1808, "index-1", false], [1835, "index-1", false]], "psirc": [[1767, "index-4", false]], "psireturntype (class in psi4.core)": [[126, "psi4.core.PsiReturnType", false]], "pt_energy (psimrcc)": [[1704, "term-PT_ENERGY-PSIMRCC", true]], "pubchem": [[1833, "index-5", false]], "pure (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.Pure", false]], "puream (globals)": [[1704, "term-PUREAM-GLOBALS", true]], "push_back_external_potential() (psi4.core.hf method)": [[84, "psi4.core.HF.push_back_external_potential", false]], "pythonpath": [[2, "index-0", false], [1738, "index-2", false], [1738, "index-4", false], [1738, "index-6", false], [1752, "index-1", false], [1752, "index-2", false], [1759, "index-2", false], [1767, "envvar-PYTHONPATH", false], [1767, "index-24", false], [1806, "index-1", false], [1807, "index-1", false], [1807, "index-2", false], [1808, "index-0", false]], "q (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.q", false]], "qc_coupling (dct)": [[1704, "term-QC_COUPLING-DCT", true]], "qc_module (globals)": [[1704, "term-QC_MODULE-GLOBALS", true]], "qc_type (dct)": [[1704, "term-QC_TYPE-DCT", true]], "qchf (dfocc)": [[1704, "term-QCHF-DFOCC", true]], "qchf (scf)": [[1704, "term-QCHF-SCF", true]], "qcisd correlation energy": [[1776, "psivar-QCISD-CORRELATION-ENERGY", false]], "qcisd doubles energy": [[1776, "psivar-QCISD-DOUBLES-ENERGY", false]], "qcisd opposite-spin correlation energy": [[1776, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "qcisd same-spin correlation energy": [[1776, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY", false]], "qcisd singles energy": [[1776, "psivar-QCISD-SINGLES-ENERGY", false]], "qcisd total energy": [[1776, "psivar-QCISD-TOTAL-ENERGY", false]], "qcisd(t)": [[1771, "index-1", false]], "qcisd(t) correction energy": [[1776, "psivar-QCISD-T-CORRECTION-ENERGY", false]], "qcisd(t) correlation energy": [[1776, "psivar-QCISD-T-CORRELATION-ENERGY", false]], "qcisd(t) total energy": [[1776, "psivar-QCISD-T-TOTAL-ENERGY", false]], "qmefp (efp)": [[1704, "term-QMEFP-EFP", true]], "qmmm (class in psi4.driver)": [[274, "psi4.driver.QMMM", false]], "qmmmbohr (class in psi4.driver)": [[275, "psi4.driver.QMMMbohr", false]], "qmo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qmo", false]], "qoo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qoo", false]], "qov() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qov", false]], "qso() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qso", false]], "quadrature_values() (psi4.core.vbase method)": [[147, "psi4.core.VBase.quadrature_values", false]], "quadrupoleint (class in psi4.core)": [[127, "psi4.core.QuadrupoleInt", false]], "query_libxc() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.query_libxc", false]], "quiet (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.quiet", false]], "qvv() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Qvv", false]], "r (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.r", false]], "r4s (detci)": [[1704, "term-R4S-DETCI", true]], "r_a() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.R_A", false]], "r_b() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.R_B", false]], "r_convergence (adc)": [[1704, "term-R_CONVERGENCE-ADC", true]], "r_convergence (ccenergy)": [[1704, "term-R_CONVERGENCE-CCENERGY", true]], "r_convergence (cceom)": [[1704, "term-R_CONVERGENCE-CCEOM", true]], "r_convergence (cclambda)": [[1704, "term-R_CONVERGENCE-CCLAMBDA", true]], "r_convergence (ccresponse)": [[1704, "term-R_CONVERGENCE-CCRESPONSE", true]], "r_convergence (dct)": [[1704, "term-R_CONVERGENCE-DCT", true]], "r_convergence (detci)": [[1704, "term-R_CONVERGENCE-DETCI", true]], "r_convergence (dfocc)": [[1704, "term-R_CONVERGENCE-DFOCC", true]], "r_convergence (dlpno)": [[1704, "term-R_CONVERGENCE-DLPNO", true]], "r_convergence (fnocc)": [[1704, "term-R_CONVERGENCE-FNOCC", true]], "r_convergence (occ)": [[1704, "term-R_CONVERGENCE-OCC", true]], "r_convergence (psimrcc)": [[1704, "term-R_CONVERGENCE-PSIMRCC", true]], "r_points (scf)": [[1704, "term-R_POINTS-SCF", true]], "radial_scale (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.radial_scale", false]], "radii (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.radii", false]], "radius (scf)": [[1704, "term-RADIUS-SCF", true]], "random phase approximation": [[1841, "index-0", false]], "ranged_bend (optking)": [[1704, "term-RANGED_BEND-OPTKING", true]], "ranged_dihedral (optking)": [[1704, "term-RANGED_DIHEDRAL-OPTKING", true]], "ranged_distance (optking)": [[1704, "term-RANGED_DISTANCE-OPTKING", true]], "ranged_oofp (optking)": [[1704, "term-RANGED_OOFP-OPTKING", true]], "ras1 (globals)": [[1704, "term-RAS1-GLOBALS", true]], "ras2 (globals)": [[1704, "term-RAS2-GLOBALS", true]], "ras3 (globals)": [[1704, "term-RAS3-GLOBALS", true]], "ras34_max (detci)": [[1704, "term-RAS34_MAX-DETCI", true]], "ras3_max (detci)": [[1704, "term-RAS3_MAX-DETCI", true]], "ras4 (globals)": [[1704, "term-RAS4-GLOBALS", true]], "ras4_max (detci)": [[1704, "term-RAS4_MAX-DETCI", true]], "raw_compute_properties() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.raw_compute_properties", false]], "raw_plot() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.raw_plot", false]], "read() (psi4.core.civector method)": [[12, "psi4.core.CIVector.read", false]], "read_globals() (psi4.core.options method)": [[114, "psi4.core.Options.read_globals", false]], "read_scf_3index (dfocc)": [[1704, "term-READ_SCF_3INDEX-DFOCC", true]], "real (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.Real", false]], "reference (adc)": [[1704, "term-REFERENCE-ADC", true]], "reference (ccdensity)": [[1704, "term-REFERENCE-CCDENSITY", true]], "reference (ccenergy)": [[1704, "term-REFERENCE-CCENERGY", true]], "reference (cceom)": [[1704, "term-REFERENCE-CCEOM", true]], "reference (ccresponse)": [[1704, "term-REFERENCE-CCRESPONSE", true]], "reference (cctransort)": [[1704, "term-REFERENCE-CCTRANSORT", true]], "reference (cctriples)": [[1704, "term-REFERENCE-CCTRIPLES", true]], "reference (dct)": [[1704, "term-REFERENCE-DCT", true]], "reference (detci)": [[1704, "term-REFERENCE-DETCI", true]], "reference (mcscf)": [[1704, "term-REFERENCE-MCSCF", true]], "reference (scf)": [[1704, "term-REFERENCE-SCF", true]], "reference_sym (detci)": [[1704, "term-REFERENCE_SYM-DETCI", true]], "reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.reference_wavefunction", false]], "refresh() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.refresh", false]], "reg_param (dfocc)": [[1704, "term-REG_PARAM-DFOCC", true]], "register_composite_function() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.register_composite_function", false]], "register_xtpl_function() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.register_xtpl_function", false]], "regularization (dfocc)": [[1704, "term-REGULARIZATION-DFOCC", true]], "rehash() (psi4.core.io method)": [[86, "psi4.core.IO.rehash", false]], "reinterpret_coordentry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.reinterpret_coordentry", false]], "relativistic": [[1836, "index-0", false]], "relativistic (globals)": [[1704, "term-RELATIVISTIC-GLOBALS", true]], "relax_guess_orbitals (dct)": [[1704, "term-RELAX_GUESS_ORBITALS-DCT", true]], "relaxed (occ)": [[1704, "term-RELAXED-OCC", true]], "remove() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.remove", false]], "remove_symmetry() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.remove_symmetry", false]], "remp2 correlation energy": [[1776, "psivar-REMP2-CORRELATION-ENERGY", false]], "remp2 doubles energy": [[1776, "psivar-REMP2-DOUBLES-ENERGY", false]], "remp2 opposite-spin correlation energy": [[1776, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "remp2 same-spin correlation energy": [[1776, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", false]], "remp2 singles energy": [[1776, "psivar-REMP2-SINGLES-ENERGY", false]], "remp2 total energy": [[1776, "psivar-REMP2-TOTAL-ENERGY", false]], "remp_a (dfocc)": [[1704, "term-REMP_A-DFOCC", true]], "remp_a (occ)": [[1704, "term-REMP_A-OCC", true]], "reopen_outfile() (in module psi4.core)": [[234, "psi4.core.reopen_outfile", false]], "repl_otf (detci)": [[1704, "term-REPL_OTF-DETCI", true]], "reset_ci_h0block() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.reset_ci_H0block", false]], "reset_occ_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.reset_occ_", false]], "reset_occupation() (psi4.core.hf method)": [[84, "psi4.core.HF.reset_occupation", false]], "reset_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.reset_point_group", false]], "reset_so_int() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.reset_so_int", false]], "residue() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.residue", false]], "response_algorithm (dct)": [[1704, "term-RESPONSE_ALGORITHM-DCT", true]], "restart": [[1767, "index-0", false]], "restart (ccenergy)": [[1704, "term-RESTART-CCENERGY", true]], "restart (cclambda)": [[1704, "term-RESTART-CCLAMBDA", true]], "restart (ccresponse)": [[1704, "term-RESTART-CCRESPONSE", true]], "restart (detci)": [[1704, "term-RESTART-DETCI", true]], "restart_eom_cc3 (cceom)": [[1704, "term-RESTART_EOM_CC3-CCEOM", true]], "restore() (psi4.driver.p4util.optionsstate method)": [[327, "psi4.driver.p4util.OptionsState.restore", false]], "restore() (psi4.driver.p4util.optionstate method)": [[326, "psi4.driver.p4util.OptionState.restore", false]], "restricted_docc (globals)": [[1704, "term-RESTRICTED_DOCC-GLOBALS", true]], "restricted_uocc (globals)": [[1704, "term-RESTRICTED_UOCC-GLOBALS", true]], "result (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.result", false]], "result_id (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.result_id", false]], "results_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.results_list", false]], "return_total_data (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.return_total_data", false]], "revoke_global_option_changed() (in module psi4.core)": [[235, "psi4.core.revoke_global_option_changed", false]], "revoke_local_option_changed() (in module psi4.core)": [[236, "psi4.core.revoke_local_option_changed", false]], "rfo_follow_root (optking)": [[1704, "term-RFO_FOLLOW_ROOT-OPTKING", true]], "rfo_normalization_max (optking)": [[1704, "term-RFO_NORMALIZATION_MAX-OPTKING", true]], "rfo_root (optking)": [[1704, "term-RFO_ROOT-OPTKING", true]], "rhf (class in psi4.core)": [[128, "psi4.core.RHF", false]], "rhf_energy() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.rhf_energy", false]], "rhf_triplets (cceom)": [[1704, "term-RHF_TRIPLETS-CCEOM", true]], "right (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.right", false]], "rksfunctions (class in psi4.core)": [[129, "psi4.core.RKSFunctions", false]], "rms() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rms", false]], "rms_disp_g_convergence (optking)": [[1704, "term-RMS_DISP_G_CONVERGENCE-OPTKING", true]], "rms_force_g_convergence (optking)": [[1704, "term-RMS_FORCE_G_CONVERGENCE-OPTKING", true]], "rms_mograd_convergence (dfocc)": [[1704, "term-RMS_MOGRAD_CONVERGENCE-DFOCC", true]], "rms_mograd_convergence (occ)": [[1704, "term-RMS_MOGRAD_CONVERGENCE-OCC", true]], "rohf (class in psi4.core)": [[130, "psi4.core.ROHF", false]], "roots_per_irrep (adc)": [[1704, "term-ROOTS_PER_IRREP-ADC", true]], "roots_per_irrep (ccdensity)": [[1704, "term-ROOTS_PER_IRREP-CCDENSITY", true]], "roots_per_irrep (cceom)": [[1704, "term-ROOTS_PER_IRREP-CCEOM", true]], "roots_per_irrep (cclambda)": [[1704, "term-ROOTS_PER_IRREP-CCLAMBDA", true]], "rotate_columns() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rotate_columns", false]], "rotate_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.rotate_mcscf_integrals", false]], "rotate_mo_angle (mcscf)": [[1704, "term-ROTATE_MO_ANGLE-MCSCF", true]], "rotate_mo_irrep (mcscf)": [[1704, "term-ROTATE_MO_IRREP-MCSCF", true]], "rotate_mo_p (mcscf)": [[1704, "term-ROTATE_MO_P-MCSCF", true]], "rotate_mo_q (mcscf)": [[1704, "term-ROTATE_MO_Q-MCSCF", true]], "rotate_n() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.rotate_n", false]], "rotate_orbitals() (psi4.core.hf method)": [[84, "psi4.core.HF.rotate_orbitals", false]], "rotate_theta() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.rotate_theta", false]], "rotational_constants() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotational_constants", false]], "rotational_symmetry_number (thermo)": [[1704, "term-ROTATIONAL_SYMMETRY_NUMBER-THERMO", true]], "rotational_symmetry_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotational_symmetry_number", false]], "rotor_type() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotor_type", false]], "rowdim() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.rowdim", false]], "rowdim() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.rowdim", false]], "rowdim() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rowdim", false]], "rows() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rows", false]], "rpa": [[1841, "index-0", false]], "rsrfo_alpha_max (optking)": [[1704, "term-RSRFO_ALPHA_MAX-OPTKING", true]], "run_ccsd (fnocc)": [[1704, "term-RUN_CCSD-FNOCC", true]], "run_cctransort (cctransort)": [[1704, "term-RUN_CCTRANSORT-CCTRANSORT", true]], "run_cepa (fnocc)": [[1704, "term-RUN_CEPA-FNOCC", true]], "run_cfour() (in module psi4.driver.procrouting.interface_cfour)": [[1743, "psi4.driver.procrouting.interface_cfour.run_cfour", false]], "run_dftd3() (in module qcdb.molecule)": [[1759, "qcdb.Molecule.run_dftd3", false]], "run_dftd3() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_dftd3", false]], "run_dftd4() (in module qcdb.molecule)": [[1759, "qcdb.Molecule.run_dftd4", false]], "run_dftd4() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_dftd4", false]], "run_gcp() (in module qcdb.molecule)": [[1774, "qcdb.Molecule.run_gcp", false]], "run_gcp() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_gcp", false]], "run_mp2 (fnocc)": [[1704, "term-RUN_MP2-FNOCC", true]], "run_mp3 (fnocc)": [[1704, "term-RUN_MP3-FNOCC", true]], "run_mp4 (fnocc)": [[1704, "term-RUN_MP4-FNOCC", true]], "s (detci)": [[1704, "term-S-DETCI", true]], "s (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.s", false]], "s() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.S", false]], "s6() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.s6", false]], "s8() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.s8", false]], "s_cholesky_tolerance (scf)": [[1704, "term-S_CHOLESKY_TOLERANCE-SCF", true]], "s_cut (dlpno)": [[1704, "term-S_CUT-DLPNO", true]], "s_orthogonalization (scf)": [[1704, "term-S_ORTHOGONALIZATION-SCF", true]], "s_tolerance (scf)": [[1704, "term-S_TOLERANCE-SCF", true]], "sad_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.sad_", false]], "sad_chol_tolerance (scf)": [[1704, "term-SAD_CHOL_TOLERANCE-SCF", true]], "sad_d_convergence (scf)": [[1704, "term-SAD_D_CONVERGENCE-SCF", true]], "sad_e_convergence (scf)": [[1704, "term-SAD_E_CONVERGENCE-SCF", true]], "sad_frac_occ (scf)": [[1704, "term-SAD_FRAC_OCC-SCF", true]], "sad_maxiter (scf)": [[1704, "term-SAD_MAXITER-SCF", true]], "sad_print (scf)": [[1704, "term-SAD_PRINT-SCF", true]], "sad_scf_type (scf)": [[1704, "term-SAD_SCF_TYPE-SCF", true]], "sad_spin_average (scf)": [[1704, "term-SAD_SPIN_AVERAGE-SCF", true]], "sadguess (class in psi4.core)": [[131, "psi4.core.SADGuess", false]], "salc_name() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.salc_name", false]], "salccomponent (class in psi4.core)": [[134, "psi4.core.SalcComponent", false]], "same_a_b_dens() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_dens", false]], "same_a_b_orbs() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_orbs", false]], "sanitize_method() (in module psi4.driver)": [[391, "psi4.driver.sanitize_method", false]], "sanitize_method() (in module psi4.driver.p4util)": [[373, "psi4.driver.p4util.sanitize_method", false]], "sanitize_name() (in module psi4.driver)": [[392, "psi4.driver.sanitize_name", false]], "sapgau_basis (scf)": [[1704, "term-SAPGAU_BASIS-SCF", true]], "sapt": [[1837, "index-0", false], [1837, "index-1", false], [1837, "index-2", false], [1837, "index-3", false], [1837, "index-4", false], [1837, "index-5", false]], "sapt (scf)": [[1704, "term-SAPT-SCF", true]], "sapt alpha": [[1776, "psivar-SAPT-ALPHA", false]], "sapt ct energy": [[1776, "psivar-SAPT-CT-ENERGY", false]], "sapt disp energy": [[1776, "psivar-SAPT-DISP-ENERGY", false]], "sapt disp2(ccd) energy": [[1776, "psivar-SAPT-DISP2-CCD-ENERGY", false]], "sapt disp20 energy": [[1776, "psivar-SAPT-DISP20-ENERGY", false]], "sapt disp21 energy": [[1776, "psivar-SAPT-DISP21-ENERGY", false]], "sapt disp22(s)(ccd) energy": [[1776, "psivar-SAPT-DISP22-S-CCD-ENERGY", false]], "sapt disp22(sdq) energy": [[1776, "psivar-SAPT-DISP22-SDQ-ENERGY", false]], "sapt disp22(t) energy": [[1776, "psivar-SAPT-DISP22-T-ENERGY", false]], "sapt disp22(t)(ccd) energy": [[1776, "psivar-SAPT-DISP22-T-CCD-ENERGY", false]], "sapt disp30 energy": [[1776, "psivar-SAPT-DISP30-ENERGY", false]], "sapt elst energy": [[1776, "psivar-SAPT-ELST-ENERGY", false]], "sapt elst extern-extern energy": [[1776, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", false]], "sapt elst10,r energy": [[1776, "psivar-SAPT-ELST10-R-ENERGY", false]], "sapt elst12,r energy": [[1776, "psivar-SAPT-ELST12-R-ENERGY", false]], "sapt elst13,r energy": [[1776, "psivar-SAPT-ELST13-R-ENERGY", false]], "sapt energy": [[1776, "psivar-SAPT-ENERGY", false]], "sapt est.disp22(t) energy": [[1776, "psivar-SAPT-EST.DISP22-T-ENERGY", false]], "sapt est.disp22(t)(ccd) energy": [[1776, "psivar-SAPT-EST.DISP22-T-CCD-ENERGY", false]], "sapt exch energy": [[1776, "psivar-SAPT-EXCH-ENERGY", false]], "sapt exch-disp20 energy": [[1776, "psivar-SAPT-EXCH-DISP20-ENERGY", false]], "sapt exch-disp20(s^inf) energy": [[1776, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", false]], "sapt exch-disp30 energy": [[1776, "psivar-SAPT-EXCH-DISP30-ENERGY", false]], "sapt exch-ind-disp30 energy": [[1776, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", false]], "sapt exch-ind20,r energy": [[1776, "psivar-SAPT-EXCH-IND20-R-ENERGY", false]], "sapt exch-ind20,u energy": [[1776, "psivar-SAPT-EXCH-IND20-U-ENERGY", false]], "sapt exch-ind22 energy": [[1776, "psivar-SAPT-EXCH-IND22-ENERGY", false]], "sapt exch-ind30(s^inf) energy": [[1776, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", false]], "sapt exch-ind30,r energy": [[1776, "psivar-SAPT-EXCH-IND30-R-ENERGY", false]], "sapt exch-ind30,r(s^inf) energy": [[1776, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", false]], "sapt exch10 energy": [[1776, "psivar-SAPT-EXCH10-ENERGY", false]], "sapt exch10(s^2) energy": [[1776, "psivar-SAPT-EXCH10-S-2-ENERGY", false]], "sapt exch11(s^2) energy": [[1776, "psivar-SAPT-EXCH11-S-2-ENERGY", false]], "sapt exch12(s^2) energy": [[1776, "psivar-SAPT-EXCH12-S-2-ENERGY", false]], "sapt hf total energy": [[1776, "psivar-SAPT-HF-TOTAL-ENERGY", false]], "sapt hf(2) energy a(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-A-0", false]], "sapt hf(2) energy a(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-A-HF", false]], "sapt hf(2) energy ab(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-AB-HF", false]], "sapt hf(2) energy abc(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-ABC-HF", false]], "sapt hf(2) energy ac(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-AC-0", false]], "sapt hf(2) energy ac(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-AC-HF", false]], "sapt hf(2) energy b(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-B-0", false]], "sapt hf(2) energy b(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-B-HF", false]], "sapt hf(2) energy bc(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-BC-0", false]], "sapt hf(2) energy bc(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-BC-HF", false]], "sapt hf(2) energy c": [[1776, "psivar-SAPT-HF-2-ENERGY-C", false]], "sapt hf(2) energy hf": [[1776, "psivar-SAPT-HF-2-ENERGY-HF", false]], "sapt ind energy": [[1776, "psivar-SAPT-IND-ENERGY", false]], "sapt ind-disp30 energy": [[1776, "psivar-SAPT-IND-DISP30-ENERGY", false]], "sapt ind20,r energy": [[1776, "psivar-SAPT-IND20-R-ENERGY", false]], "sapt ind20,u energy": [[1776, "psivar-SAPT-IND20-U-ENERGY", false]], "sapt ind22 energy": [[1776, "psivar-SAPT-IND22-ENERGY", false]], "sapt ind30,r energy": [[1776, "psivar-SAPT-IND30-R-ENERGY", false]], "sapt mp2 correlation energy": [[1776, "psivar-SAPT-MP2-CORRELATION-ENERGY", false]], "sapt same-spin disp20 energy": [[1776, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", false]], "sapt same-spin exch-disp20 energy": [[1776, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", false]], "sapt total energy": [[1776, "psivar-SAPT-TOTAL-ENERGY", false]], "sapt() (in module psi4.core)": [[237, "psi4.core.sapt", false]], "sapt(dft)": [[1837, "index-2", false]], "sapt0": [[1837, "index-1", false]], "sapt0 disp energy": [[1776, "psivar-SAPT0-DISP-ENERGY", false]], "sapt0 elst energy": [[1776, "psivar-SAPT0-ELST-ENERGY", false]], "sapt0 exch energy": [[1776, "psivar-SAPT0-EXCH-ENERGY", false]], "sapt0 ind energy": [[1776, "psivar-SAPT0-IND-ENERGY", false]], "sapt0 total energy": [[1776, "psivar-SAPT0-TOTAL-ENERGY", false]], "sapt0_e10 (sapt)": [[1704, "term-SAPT0_E10-SAPT", true]], "sapt0_e20disp (sapt)": [[1704, "term-SAPT0_E20DISP-SAPT", true]], "sapt0_e20ind (sapt)": [[1704, "term-SAPT0_E20IND-SAPT", true]], "sapt2 disp energy": [[1776, "psivar-SAPT2-DISP-ENERGY", false]], "sapt2 elst energy": [[1776, "psivar-SAPT2-ELST-ENERGY", false]], "sapt2 exch energy": [[1776, "psivar-SAPT2-EXCH-ENERGY", false]], "sapt2 ind energy": [[1776, "psivar-SAPT2-IND-ENERGY", false]], "sapt2 total energy": [[1776, "psivar-SAPT2-TOTAL-ENERGY", false]], "sapt2+ disp energy": [[1776, "psivar-1", false]], "sapt2+ elst energy": [[1776, "psivar-2", false]], "sapt2+ exch energy": [[1776, "psivar-3", false]], "sapt2+ ind energy": [[1776, "psivar-4", false]], "sapt2+ total energy": [[1776, "psivar-9", false]], "sapt2+(3) disp energy": [[1776, "psivar-SAPT2-3-DISP-ENERGY", false]], "sapt2+(3) elst energy": [[1776, "psivar-SAPT2-3-ELST-ENERGY", false]], "sapt2+(3) exch energy": [[1776, "psivar-SAPT2-3-EXCH-ENERGY", false]], "sapt2+(3) ind energy": [[1776, "psivar-SAPT2-3-IND-ENERGY", false]], "sapt2+(3) total energy": [[1776, "psivar-SAPT2-3-TOTAL-ENERGY", false]], "sapt2+(3)(ccd) disp energy": [[1776, "psivar-SAPT2-3-CCD-DISP-ENERGY", false]], "sapt2+(3)(ccd) elst energy": [[1776, "psivar-SAPT2-3-CCD-ELST-ENERGY", false]], "sapt2+(3)(ccd) exch energy": [[1776, "psivar-SAPT2-3-CCD-EXCH-ENERGY", false]], "sapt2+(3)(ccd) ind energy": [[1776, "psivar-SAPT2-3-CCD-IND-ENERGY", false]], "sapt2+(3)(ccd) total energy": [[1776, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", false]], "sapt2+(3)(ccd)dmp2 disp energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", false]], "sapt2+(3)(ccd)dmp2 elst energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", false]], "sapt2+(3)(ccd)dmp2 exch energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", false]], "sapt2+(3)(ccd)dmp2 ind energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", false]], "sapt2+(3)(ccd)dmp2 total energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", false]], "sapt2+(3)dmp2 disp energy": [[1776, "psivar-SAPT2-3-DMP2-DISP-ENERGY", false]], "sapt2+(3)dmp2 elst energy": [[1776, "psivar-SAPT2-3-DMP2-ELST-ENERGY", false]], "sapt2+(3)dmp2 exch energy": [[1776, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", false]], "sapt2+(3)dmp2 ind energy": [[1776, "psivar-SAPT2-3-DMP2-IND-ENERGY", false]], "sapt2+(3)dmp2 total energy": [[1776, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", false]], "sapt2+(ccd) disp energy": [[1776, "psivar-SAPT2-CCD-DISP-ENERGY", false]], "sapt2+(ccd) elst energy": [[1776, "psivar-SAPT2-CCD-ELST-ENERGY", false]], "sapt2+(ccd) exch energy": [[1776, "psivar-SAPT2-CCD-EXCH-ENERGY", false]], "sapt2+(ccd) ind energy": [[1776, "psivar-SAPT2-CCD-IND-ENERGY", false]], "sapt2+(ccd) total energy": [[1776, "psivar-SAPT2-CCD-TOTAL-ENERGY", false]], "sapt2+(ccd)dmp2 disp energy": [[1776, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", false]], "sapt2+(ccd)dmp2 elst energy": [[1776, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", false]], "sapt2+(ccd)dmp2 exch energy": [[1776, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", false]], "sapt2+(ccd)dmp2 ind energy": [[1776, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", false]], "sapt2+(ccd)dmp2 total energy": [[1776, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", false]], "sapt2+3 disp energy": [[1776, "psivar-5", false]], "sapt2+3 elst energy": [[1776, "psivar-6", false]], "sapt2+3 exch energy": [[1776, "psivar-7", false]], "sapt2+3 ind energy": [[1776, "psivar-8", false]], "sapt2+3 total energy": [[1776, "psivar-10", false]], "sapt2+3(ccd) disp energy": [[1776, "psivar-11", false]], "sapt2+3(ccd) elst energy": [[1776, "psivar-12", false]], "sapt2+3(ccd) exch energy": [[1776, "psivar-13", false]], "sapt2+3(ccd) ind energy": [[1776, "psivar-14", false]], "sapt2+3(ccd) total energy": [[1776, "psivar-15", false]], "sapt2+3(ccd)dmp2 disp energy": [[1776, "psivar-16", false]], "sapt2+3(ccd)dmp2 elst energy": [[1776, "psivar-17", false]], "sapt2+3(ccd)dmp2 exch energy": [[1776, "psivar-18", false]], "sapt2+3(ccd)dmp2 ind energy": [[1776, "psivar-19", false]], "sapt2+3(ccd)dmp2 total energy": [[1776, "psivar-20", false]], "sapt2+3dmp2 disp energy": [[1776, "psivar-SAPT2-3DMP2-DISP-ENERGY", false]], "sapt2+3dmp2 elst energy": [[1776, "psivar-SAPT2-3DMP2-ELST-ENERGY", false]], "sapt2+3dmp2 exch energy": [[1776, "psivar-SAPT2-3DMP2-EXCH-ENERGY", false]], "sapt2+3dmp2 ind energy": [[1776, "psivar-SAPT2-3DMP2-IND-ENERGY", false]], "sapt2+3dmp2 total energy": [[1776, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", false]], "sapt2+dmp2 disp energy": [[1776, "psivar-SAPT2-DMP2-DISP-ENERGY", false]], "sapt2+dmp2 elst energy": [[1776, "psivar-SAPT2-DMP2-ELST-ENERGY", false]], "sapt2+dmp2 exch energy": [[1776, "psivar-SAPT2-DMP2-EXCH-ENERGY", false]], "sapt2+dmp2 ind energy": [[1776, "psivar-SAPT2-DMP2-IND-ENERGY", false]], "sapt2+dmp2 total energy": [[1776, "psivar-SAPT2-DMP2-TOTAL-ENERGY", false]], "sapt_dft_do_dhf (sapt)": [[1704, "term-SAPT_DFT_DO_DHF-SAPT", true]], "sapt_dft_do_hybrid (sapt)": [[1704, "term-SAPT_DFT_DO_HYBRID-SAPT", true]], "sapt_dft_exch_disp_fixed_scale (sapt)": [[1704, "term-SAPT_DFT_EXCH_DISP_FIXED_SCALE-SAPT", true]], "sapt_dft_exch_disp_scale_scheme (sapt)": [[1704, "term-SAPT_DFT_EXCH_DISP_SCALE_SCHEME-SAPT", true]], "sapt_dft_functional (sapt)": [[1704, "term-SAPT_DFT_FUNCTIONAL-SAPT", true]], "sapt_dft_grac_determination (sapt)": [[1704, "term-SAPT_DFT_GRAC_DETERMINATION-SAPT", true]], "sapt_dft_grac_shift_a (sapt)": [[1704, "term-SAPT_DFT_GRAC_SHIFT_A-SAPT", true]], "sapt_dft_grac_shift_b (sapt)": [[1704, "term-SAPT_DFT_GRAC_SHIFT_B-SAPT", true]], "sapt_dft_mp2_disp_alg (sapt)": [[1704, "term-SAPT_DFT_MP2_DISP_ALG-SAPT", true]], "sapt_fdds_disp_leg_lambda (sapt)": [[1704, "term-SAPT_FDDS_DISP_LEG_LAMBDA-SAPT", true]], "sapt_fdds_disp_num_points (sapt)": [[1704, "term-SAPT_FDDS_DISP_NUM_POINTS-SAPT", true]], "sapt_fdds_v2_rho_cutoff (sapt)": [[1704, "term-SAPT_FDDS_V2_RHO_CUTOFF-SAPT", true]], "sapt_level (sapt)": [[1704, "term-SAPT_LEVEL-SAPT", true]], "sapt_mem_check (sapt)": [[1704, "term-SAPT_MEM_CHECK-SAPT", true]], "sapt_mem_factor (sapt)": [[1704, "term-SAPT_MEM_FACTOR-SAPT", true]], "sapt_mem_safety (sapt)": [[1704, "term-SAPT_MEM_SAFETY-SAPT", true]], "sapt_quiet (sapt)": [[1704, "term-SAPT_QUIET-SAPT", true]], "save() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.save", false]], "save() (psi4.core.vector method)": [[148, "psi4.core.Vector.save", false]], "save_density() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.save_density", false]], "save_density_and_energy() (psi4.core.hf method)": [[84, "psi4.core.HF.save_density_and_energy", false]], "save_jk (scf)": [[1704, "term-SAVE_JK-SCF", true]], "save_molecule() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.save_molecule", false]], "save_optimization (optking)": [[1704, "term-SAVE_OPTIMIZATION-OPTKING", true]], "save_string_xyz() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_string_xyz", false]], "save_string_xyz_file() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_string_xyz_file", false]], "save_uhf_nos (scf)": [[1704, "term-SAVE_UHF_NOS-SCF", true]], "save_xyz_file() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_xyz_file", false]], "savetype (class in psi4.core)": [[135, "psi4.core.SaveType", false]], "scalar_variable() (in module psi4.core)": [[238, "psi4.core.scalar_variable", false]], "scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variable", false]], "scalar_variables() (in module psi4.core)": [[239, "psi4.core.scalar_variables", false]], "scalar_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variables", false]], "scalars() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.scalars", false]], "scale() (psi4.core.civector method)": [[12, "psi4.core.CIVector.scale", false]], "scale() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale", false]], "scale() (psi4.core.vector method)": [[148, "psi4.core.Vector.scale", false]], "scale_column() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale_column", false]], "scale_row() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale_row", false]], "scatter() (in module psi4.core)": [[240, "psi4.core.scatter", false]], "scf": [[1838, "index-0", false], [1838, "index-1", false]], "scf dipole": [[1776, "psivar-SCF-DIPOLE", false]], "scf dipole gradient": [[1776, "psivar-SCF-DIPOLE-GRADIENT", false]], "scf iterations": [[1776, "psivar-SCF-ITERATIONS", false]], "scf quadrupole": [[1776, "psivar-SCF-QUADRUPOLE", false]], "scf stability eigenvalues": [[1776, "psivar-SCF-STABILITY-EIGENVALUES", false]], "scf total energy": [[1776, "psivar-SCF-TOTAL-ENERGY", false]], "scf total gradient": [[1776, "psivar-SCF-TOTAL-GRADIENT", false]], "scf total hessian": [[1776, "psivar-SCF-TOTAL-HESSIAN", false]], "scf() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.scf", false]], "scf_dtot() (psi4.core.fchkwriter method)": [[74, "psi4.core.FCHKWriter.SCF_Dtot", false]], "scf_helper() (in module psi4.driver)": [[393, "psi4.driver.scf_helper", false]], "scf_initial_accelerator (scf)": [[1704, "term-SCF_INITIAL_ACCELERATOR-SCF", true]], "scf_initial_finish_diis_transition (scf)": [[1704, "term-SCF_INITIAL_FINISH_DIIS_TRANSITION-SCF", true]], "scf_initial_start_diis_transition (scf)": [[1704, "term-SCF_INITIAL_START_DIIS_TRANSITION-SCF", true]], "scf_mem_safety_factor (scf)": [[1704, "term-SCF_MEM_SAFETY_FACTOR-SCF", true]], "scf_properties (scf)": [[1704, "term-SCF_PROPERTIES-SCF", true]], "scf_subtype (scf)": [[1704, "term-SCF_SUBTYPE-SCF", true]], "scf_type (cphf)": [[1704, "term-SCF_TYPE-CPHF", true]], "scf_type (globals)": [[1704, "term-SCF_TYPE-GLOBALS", true]], "scf_type() (psi4.core.hf method)": [[84, "psi4.core.HF.scf_type", false]], "scf_wavefunction_factory() (in module psi4.driver)": [[394, "psi4.driver.scf_wavefunction_factory", false]], "scf_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_2", false]], "scf_xtpl_helgaker_3() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_3", false]], "scf_xtpl_karton_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_karton_2", false]], "scf_xtpl_truhlar_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_truhlar_2", false]], "scfconvergenceerror": [[276, "psi4.driver.SCFConvergenceError", false]], "scfgrad() (in module psi4.core)": [[241, "psi4.core.scfgrad", false]], "scfhess() (in module psi4.core)": [[242, "psi4.core.scfhess", false]], "schmidt() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.schmidt", false]], "schmidt_add_residual_tolerance (cceom)": [[1704, "term-SCHMIDT_ADD_RESIDUAL_TOLERANCE-CCEOM", true]], "schoenflies_symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.schoenflies_symbol", false]], "scramble() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.scramble", false]], "scratch files": [[1767, "index-0", false]], "screening (globals)": [[1704, "term-SCREENING-GLOBALS", true]], "scs(n)-mp2 correlation energy": [[1776, "psivar-SCS-N-MP2-CORRELATION-ENERGY", false]], "scs(n)-mp2 total energy": [[1776, "psivar-SCS-N-MP2-TOTAL-ENERGY", false]], "scs(n)-omp2 correlation energy": [[1776, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", false]], "scs(n)-omp2 total energy": [[1776, "psivar-SCS-N-OMP2-TOTAL-ENERGY", false]], "scs-ccsd correlation energy": [[1776, "psivar-SCS-CCSD-CORRELATION-ENERGY", false]], "scs-ccsd total energy": [[1776, "psivar-SCS-CCSD-TOTAL-ENERGY", false]], "scs-mp2 correlation energy": [[1776, "psivar-SCS-MP2-CORRELATION-ENERGY", false]], "scs-mp2 total energy": [[1776, "psivar-SCS-MP2-TOTAL-ENERGY", false]], "scs-mp2-vdw correlation energy": [[1776, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", false]], "scs-mp2-vdw total energy": [[1776, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", false]], "scs-mp3 correlation energy": [[1776, "psivar-SCS-MP3-CORRELATION-ENERGY", false]], "scs-mp3 total energy": [[1776, "psivar-SCS-MP3-TOTAL-ENERGY", false]], "scs-omp2 correlation energy": [[1776, "psivar-SCS-OMP2-CORRELATION-ENERGY", false]], "scs-omp2 total energy": [[1776, "psivar-SCS-OMP2-TOTAL-ENERGY", false]], "scs-omp3 correlation energy": [[1776, "psivar-SCS-OMP3-CORRELATION-ENERGY", false]], "scs-omp3 total energy": [[1776, "psivar-SCS-OMP3-TOTAL-ENERGY", false]], "scs_ccsd (ccenergy)": [[1704, "term-SCS_CCSD-CCENERGY", true]], "scs_ccsd (fnocc)": [[1704, "term-SCS_CCSD-FNOCC", true]], "scs_cepa (fnocc)": [[1704, "term-SCS_CEPA-FNOCC", true]], "scs_mp2 (ccenergy)": [[1704, "term-SCS_MP2-CCENERGY", true]], "scs_mp2 (fnocc)": [[1704, "term-SCS_MP2-FNOCC", true]], "scs_type (dfocc)": [[1704, "term-SCS_TYPE-DFOCC", true]], "scs_type (occ)": [[1704, "term-SCS_TYPE-OCC", true]], "scsn-omp2 correlation energy": [[1776, "psivar-SCSN-OMP2-CORRELATION-ENERGY", false]], "scsn-omp2 total energy": [[1776, "psivar-SCSN-OMP2-TOTAL-ENERGY", false]], "scsn_mp2 (ccenergy)": [[1704, "term-SCSN_MP2-CCENERGY", true]], "sekino (cclambda)": [[1704, "term-SEKINO-CCLAMBDA", true]], "sekino (ccresponse)": [[1704, "term-SEKINO-CCRESPONSE", true]], "semicanonical (ccenergy)": [[1704, "term-SEMICANONICAL-CCENERGY", true]], "semicanonical (cceom)": [[1704, "term-SEMICANONICAL-CCEOM", true]], "semicanonical (cctransort)": [[1704, "term-SEMICANONICAL-CCTRANSORT", true]], "semicanonical (cctriples)": [[1704, "term-SEMICANONICAL-CCTRIPLES", true]], "semicanonical_orbs() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.semicanonical_orbs", false]], "semicanonicalize() (psi4.core.hf method)": [[84, "psi4.core.HF.semicanonicalize", false]], "set() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.set", false]], "set() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.set", false]], "set() (psi4.core.vector method)": [[148, "psi4.core.Vector.set", false]], "set_aa_int_name() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_aa_int_name", false]], "set_ab_int_name() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_ab_int_name", false]], "set_active_fragment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_active_fragment", false]], "set_active_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_active_fragments", false]], "set_active_molecule() (in module psi4.core)": [[243, "psi4.core.set_active_molecule", false]], "set_alpha() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_alpha", false]], "set_ansatz() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.set_ansatz", false]], "set_ao_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_AO_core", false]], "set_array() (psi4.core.options method)": [[114, "psi4.core.Options.set_array", false]], "set_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array", false]], "set_array_variable() (in module psi4.core)": [[244, "psi4.core.set_array_variable", false]], "set_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array_variable", false]], "set_atomic_fit_bases() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_atomic_fit_bases", false]], "set_basis() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_basis", false]], "set_basis_all_atoms() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_all_atoms", false]], "set_basis_by_label() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_label", false]], "set_basis_by_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_number", false]], "set_basis_by_symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_symbol", false]], "set_basisset() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.set_basisset", false]], "set_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_basisset", false]], "set_bb_int_name() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_bb_int_name", false]], "set_bibtex() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_bibtex", false]], "set_block() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.set_block", false]], "set_block() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.set_block", false]], "set_block() (psi4.core.vector method)": [[148, "psi4.core.Vector.set_block", false]], "set_bool() (psi4.core.options method)": [[114, "psi4.core.Options.set_bool", false]], "set_bsse_type() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_bsse_type", false]], "set_c_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_alpha", false]], "set_c_omega() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_omega", false]], "set_c_os_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_os_alpha", false]], "set_c_ss_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_ss_alpha", false]], "set_camera() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_camera", false]], "set_ci_guess() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_ci_guess", false]], "set_citation() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_citation", false]], "set_citation() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_citation", false]], "set_citation() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_citation", false]], "set_color() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_color", false]], "set_comment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_comment", false]], "set_connectivity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_connectivity", false]], "set_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.set_COSX_grid", false]], "set_current_module() (psi4.core.options method)": [[114, "psi4.core.Options.set_current_module", false]], "set_cutoff() (psi4.core.jk method)": [[92, "psi4.core.JK.set_cutoff", false]], "set_d() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_D", false]], "set_da_ao() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_ao", false]], "set_da_mo() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_mo", false]], "set_da_so() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_so", false]], "set_datadir() (in module psi4.core)": [[245, "psi4.core.set_datadir", false]], "set_db_ao() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_ao", false]], "set_db_mo() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_mo", false]], "set_db_so() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_so", false]], "set_debug() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_debug", false]], "set_debug() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_debug", false]], "set_default_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.set_default_namespace", false]], "set_default_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_default_path", false]], "set_define() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_define", false]], "set_delta() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.set_delta", false]], "set_density_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_density_cutoff", false]], "set_density_cutoff() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_density_cutoff", false]], "set_density_tolerance() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_density_tolerance", false]], "set_deriv() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.set_deriv", false]], "set_deriv() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_deriv", false]], "set_deriv_density_backtransformed() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_deriv_density_backtransformed", false]], "set_description() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_description", false]], "set_description() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_description", false]], "set_description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_description", false]], "set_do_j() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_J", false]], "set_do_k() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_K", false]], "set_do_vv10() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_do_vv10", false]], "set_do_wk() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_wK", false]], "set_double() (psi4.core.options method)": [[114, "psi4.core.Options.set_double", false]], "set_dpd_id() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_dpd_id", false]], "set_dpd_int_file() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_dpd_int_file", false]], "set_driver() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_driver", false]], "set_embedding_charges() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_embedding_charges", false]], "set_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.set_energies", false]], "set_energy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_energy", false]], "set_external_cpscf_perturbation() (psi4.core.hf method)": [[84, "psi4.core.HF.set_external_cpscf_perturbation", false]], "set_external_potential() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_external_potential", false]], "set_full_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_full_geometry", false]], "set_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_geometry", false]], "set_gga() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_gga", false]], "set_ghost_fragment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_ghost_fragment", false]], "set_ghost_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_ghost_fragments", false]], "set_global_option() (in module psi4.core)": [[246, "psi4.core.set_global_option", false]], "set_global_option_python() (in module psi4.core)": [[247, "psi4.core.set_global_option_python", false]], "set_grac_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_alpha", false]], "set_grac_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_beta", false]], "set_grac_shift() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_shift", false]], "set_gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_gradient", false]], "set_hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_hessian", false]], "set_ignore_reference() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_ignore_reference", false]], "set_input_units_to_au() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_input_units_to_au", false]], "set_int() (psi4.core.options method)": [[114, "psi4.core.Options.set_int", false]], "set_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.set_jk", false]], "set_keep_dpd_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_dpd_so_ints", false]], "set_keep_ht_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_ht_ints", false]], "set_keep_iwl_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_iwl_so_ints", false]], "set_keywords() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_keywords", false]], "set_lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_lagrangian", false]], "set_local_option() (in module psi4.core)": [[248, "psi4.core.set_local_option", false]], "set_local_option_python() (in module psi4.core)": [[249, "psi4.core.set_local_option_python", false]], "set_lock() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_lock", false]], "set_lsda_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_lsda_cutoff", false]], "set_mass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_mass", false]], "set_max_nbody() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_max_nbody", false]], "set_max_points() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_max_points", false]], "set_memory() (in module psi4.driver)": [[395, "psi4.driver.set_memory", false]], "set_memory() (in module psi4.driver.p4util)": [[374, "psi4.driver.p4util.set_memory", false]], "set_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_memory", false]], "set_memory() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_memory", false]], "set_memory() (psi4.core.jk method)": [[92, "psi4.core.JK.set_memory", false]], "set_memory_bytes() (in module psi4.core)": [[250, "psi4.core.set_memory_bytes", false]], "set_meta() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_meta", false]], "set_meta_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_meta_cutoff", false]], "set_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_method", false]], "set_method() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_method", false]], "set_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_MO_core", false]], "set_module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_module", false]], "set_module_options() (in module psi4.driver)": [[396, "psi4.driver.set_module_options", false]], "set_module_options() (in module psi4.driver.p4util)": [[375, "psi4.driver.p4util.set_module_options", false]], "set_molecular_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_molecular_charge", false]], "set_molecule() (psi4.driver.driver_cbs.compositecomputer class method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.set_molecule", false]], "set_molecule() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_molecule", false]], "set_molecule() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_molecule", false]], "set_multiplicity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_multiplicity", false]], "set_name() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_name", false]], "set_name() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_name", false]], "set_name() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_name", false]], "set_name() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_name", false]], "set_name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_name", false]], "set_names() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_names", false]], "set_nfragments() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_nfragments", false]], "set_nthreads() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_nthreads", false]], "set_nuclear_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_nuclear_charge", false]], "set_num_threads() (in module psi4.core)": [[251, "psi4.core.set_num_threads", false]], "set_nvec() (psi4.core.civector method)": [[12, "psi4.core.CIVector.set_nvec", false]], "set_omega() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_omega", false]], "set_omega() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega", false]], "set_omega() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_omega", false]], "set_omega_alpha() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega_alpha", false]], "set_omega_beta() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega_beta", false]], "set_omp_nthread() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omp_nthread", false]], "set_options() (in module psi4.driver)": [[397, "psi4.driver.set_options", false]], "set_options() (in module psi4.driver.p4util)": [[376, "psi4.driver.p4util.set_options", false]], "set_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_orbitals", false]], "set_orbitals() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_orbitals", false]], "set_output_file() (in module psi4)": [[1768, "psi4.set_output_file", false]], "set_output_file() (in module psi4.core)": [[252, "psi4.core.set_output_file", false]], "set_parameter() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_parameter", false]], "set_params() (psi4.core.correlationfactor method)": [[19, "psi4.core.CorrelationFactor.set_params", false]], "set_pid() (psi4.core.io method)": [[86, "psi4.core.IO.set_pid", false]], "set_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_point_group", false]], "set_pointers() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.set_pointers", false]], "set_postscf_density_label() (psi4.core.fchkwriter method)": [[74, "psi4.core.FCHKWriter.set_postscf_density_label", false]], "set_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_potential_variable", false]], "set_print() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_print", false]], "set_print() (psi4.core.jk method)": [[92, "psi4.core.JK.set_print", false]], "set_print() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.set_print", false]], "set_print() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_print", false]], "set_print() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_print", false]], "set_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_print", false]], "set_provenance() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_provenance", false]], "set_psi_file_prefix() (in module psi4.core)": [[253, "psi4.core.set_psi_file_prefix", false]], "set_psio() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_psio", false]], "set_radius() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_radius", false]], "set_read_globals() (psi4.core.options method)": [[114, "psi4.core.Options.set_read_globals", false]], "set_reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_reference_wavefunction", false]], "set_return_total_data() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_return_total_data", false]], "set_sad_basissets() (psi4.core.hf method)": [[84, "psi4.core.HF.set_sad_basissets", false]], "set_sad_fitting_basissets() (psi4.core.hf method)": [[84, "psi4.core.HF.set_sad_fitting_basissets", false]], "set_scalar_variable() (in module psi4.core)": [[254, "psi4.core.set_scalar_variable", false]], "set_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_scalar_variable", false]], "set_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_schwarz_cutoff", false]], "set_size() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_size", false]], "set_so_tei_file() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_so_tei_file", false]], "set_specific_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_specific_path", false]], "set_specific_retention() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_specific_retention", false]], "set_str() (psi4.core.options method)": [[114, "psi4.core.Options.set_str", false]], "set_str_i() (psi4.core.options method)": [[114, "psi4.core.Options.set_str_i", false]], "set_subalgo() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_subalgo", false]], "set_tei_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_tei_already_presorted", false]], "set_title() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_title", false]], "set_tpdm_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_tpdm_already_presorted", false]], "set_tpdm_presorted() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_tpdm_presorted", false]], "set_tweak() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_tweak", false]], "set_units() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_units", false]], "set_variable() (in module psi4.core)": [[255, "psi4.core.set_variable", false]], "set_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_variable", false]], "set_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_variable", false]], "set_view() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_view", false]], "set_vv10_b() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_vv10_b", false]], "set_vv10_c() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_vv10_c", false]], "set_wcombine() (psi4.core.jk method)": [[92, "psi4.core.JK.set_wcombine", false]], "set_write_dpd_so_tpdm() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_write_dpd_so_tpdm", false]], "set_x_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_alpha", false]], "set_x_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_beta", false]], "set_x_omega() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_omega", false]], "set_xclib_description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_xclib_description", false]], "setname() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.setName", false]], "setting": [[1740, "index-0", false], [1752, "index-0", false], [1761, "index-0", false], [1766, "index-0", false], [1772, "index-0", false], [1794, "index-1", false], [1800, "index-0", false], [1826, "index-0", false], [1832, "index-2", false], [1833, "index-2", false]], "setting keywords": [[1798, "index-2", false], [1798, "index-3", false], [1798, "index-4", false], [1798, "index-5", false], [1798, "index-6", false]], "sf_restrict (detci)": [[1704, "term-SF_RESTRICT-DETCI", true]], "shallow_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.shallow_copy", false]], "shape (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.shape", false]], "shape (psi4.core.vector attribute)": [[148, "psi4.core.Vector.shape", false]], "shared_object() (psi4.core.io static method)": [[86, "psi4.core.IO.shared_object", false]], "shared_object() (psi4.core.iomanager static method)": [[87, "psi4.core.IOManager.shared_object", false]], "shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell", false]], "shell_extents() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.shell_extents", false]], "shell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_on_center", false]], "shell_significant() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.shell_significant", false]], "shell_significant() (psi4.core.twoelectronint method)": [[144, "psi4.core.TwoElectronInt.shell_significant", false]], "shell_to_ao_function() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_ao_function", false]], "shell_to_basis_function() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_basis_function", false]], "shell_to_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_center", false]], "shellinfo (class in psi4.core)": [[136, "psi4.core.ShellInfo", false]], "shells_iterator() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.shells_iterator", false]], "shells_local_to_global() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.shells_local_to_global", false]], "sherrill_gold_standard() (in module psi4.driver.aliases)": [[1740, "psi4.driver.aliases.sherrill_gold_standard", false]], "shift() (psi4.core.civector method)": [[12, "psi4.core.CIVector.shift", false]], "sigma() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.sigma", false]], "sigma_overlap (detci)": [[1704, "term-SIGMA_OVERLAP-DETCI", true]], "sigma_xy() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_xy", false]], "sigma_xz() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_xz", false]], "sigma_yz() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_yz", false]], "simint": [[1839, "index-0", false]], "sinf_disp() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.sinf_disp", false]], "single-point": [[1766, "index-0", false]], "singles_print (cceom)": [[1704, "term-SINGLES_PRINT-CCEOM", true]], "sky (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.sky", false]], "slice (class in psi4.core)": [[137, "psi4.core.Slice", false]], "small_cutoff (psimrcc)": [[1704, "term-SMALL_CUTOFF-PSIMRCC", true]], "snlink_basis_tolerance (scf)": [[1704, "term-SNLINK_BASIS_TOLERANCE-SCF", true]], "snlink_density_tolerance (scf)": [[1704, "term-SNLINK_DENSITY_TOLERANCE-SCF", true]], "snlink_force_cartesian (scf)": [[1704, "term-SNLINK_FORCE_CARTESIAN-SCF", true]], "snlink_gpu_mem (scf)": [[1704, "term-SNLINK_GPU_MEM-SCF", true]], "snlink_grid_batch_size (scf)": [[1704, "term-SNLINK_GRID_BATCH_SIZE-SCF", true]], "snlink_integrator_kernel (scf)": [[1704, "term-SNLINK_INTEGRATOR_KERNEL-SCF", true]], "snlink_ints_tolerance (scf)": [[1704, "term-SNLINK_INTS_TOLERANCE-SCF", true]], "snlink_load_balancer_kernel (scf)": [[1704, "term-SNLINK_LOAD_BALANCER_KERNEL-SCF", true]], "snlink_lwd_kernel (scf)": [[1704, "term-SNLINK_LWD_KERNEL-SCF", true]], "snlink_mol_weights_kernel (scf)": [[1704, "term-SNLINK_MOL_WEIGHTS_KERNEL-SCF", true]], "snlink_pruning_scheme (scf)": [[1704, "term-SNLINK_PRUNING_SCHEME-SCF", true]], "snlink_radial_points (scf)": [[1704, "term-SNLINK_RADIAL_POINTS-SCF", true]], "snlink_radial_scheme (scf)": [[1704, "term-SNLINK_RADIAL_SCHEME-SCF", true]], "snlink_reduction_kernel (scf)": [[1704, "term-SNLINK_REDUCTION_KERNEL-SCF", true]], "snlink_spherical_points (scf)": [[1704, "term-SNLINK_SPHERICAL_POINTS-SCF", true]], "snlink_use_debug_grid (scf)": [[1704, "term-SNLINK_USE_DEBUG_GRID-SCF", true]], "snlink_use_gpu (scf)": [[1704, "term-SNLINK_USE_GPU-SCF", true]], "sns-mp2": [[1806, "index-0", false]], "so_angular_momentum() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_angular_momentum", false]], "so_angular_momentum() (psi4.core.mintshelper method)": [[103, 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"psi4.core.Wavefunction.sobasisset", false]], "socc (globals)": [[1704, "term-SOCC-GLOBALS", true]], "socc (mcscf)": [[1704, "term-SOCC-MCSCF", true]], "soccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.soccpi", false]], "sofeff() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.soFeff", false]], "solve() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.solve", false]], "solver_convergence (cphf)": [[1704, "term-SOLVER_CONVERGENCE-CPHF", true]], "solver_convergence (scf)": [[1704, "term-SOLVER_CONVERGENCE-SCF", true]], "solver_maxiter (cphf)": [[1704, "term-SOLVER_MAXITER-CPHF", true]], "solver_maxiter (scf)": [[1704, "term-SOLVER_MAXITER-SCF", true]], "solver_n_guess (cphf)": [[1704, "term-SOLVER_N_GUESS-CPHF", true]], "solver_n_guess (scf)": [[1704, "term-SOLVER_N_GUESS-SCF", true]], "solver_n_root (scf)": [[1704, "term-SOLVER_N_ROOT-SCF", true]], "solver_precondition (cphf)": [[1704, "term-SOLVER_PRECONDITION-CPHF", true]], "solver_roots_per_irrep (scf)": [[1704, "term-SOLVER_ROOTS_PER_IRREP-SCF", true]], "solverengine (class in psi4.driver.p4util)": [[329, "psi4.driver.p4util.SolverEngine", false]], "somcscf (class in psi4.core)": [[133, "psi4.core.SOMCSCF", false]], "sos-mp2 correlation energy": [[1776, "psivar-SOS-MP2-CORRELATION-ENERGY", false]], "sos-mp2 total energy": [[1776, "psivar-SOS-MP2-TOTAL-ENERGY", false]], "sos-omp2 correlation energy": [[1776, "psivar-SOS-OMP2-CORRELATION-ENERGY", false]], "sos-omp2 total energy": [[1776, "psivar-SOS-OMP2-TOTAL-ENERGY", false]], "sos-omp3 correlation energy": [[1776, "psivar-SOS-OMP3-CORRELATION-ENERGY", false]], "sos-omp3 total energy": [[1776, "psivar-SOS-OMP3-TOTAL-ENERGY", false]], "sos-pi-mp2 correlation energy": [[1776, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", false]], "sos-pi-mp2 total energy": [[1776, "psivar-SOS-PI-MP2-TOTAL-ENERGY", false]], "sos_type (dfocc)": [[1704, "term-SOS_TYPE-DFOCC", true]], "sos_type (occ)": [[1704, "term-SOS_TYPE-OCC", true]], "soscf": [[1838, "index-3", false]], "soscf (scf)": [[1704, "term-SOSCF-SCF", true]], "soscf_conv (scf)": [[1704, "term-SOSCF_CONV-SCF", true]], "soscf_max_iter (scf)": [[1704, "term-SOSCF_MAX_ITER-SCF", true]], "soscf_min_iter (scf)": [[1704, "term-SOSCF_MIN_ITER-SCF", true]], "soscf_print (scf)": [[1704, "term-SOSCF_PRINT-SCF", true]], "soscf_start_convergence (scf)": [[1704, "term-SOSCF_START_CONVERGENCE-SCF", true]], "soscf_update() (psi4.core.hf method)": [[84, "psi4.core.HF.soscf_update", false]], "sotoao() (psi4.core.petitelist method)": [[118, "psi4.core.PetiteList.sotoao", false]], "specification": [[1833, "index-0", false]], "spectrum() (in module psi4.driver.p4util)": [[377, "psi4.driver.p4util.spectrum", false]], "spin multiplicities of higher roots": [[1755, "index-3", false]], "spin_scale_type (occ)": [[1704, "term-SPIN_SCALE_TYPE-OCC", true]], "sr6() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.sr6", false]], "ss_e_convergence (cceom)": [[1704, "term-SS_E_CONVERGENCE-CCEOM", true]], "ss_r_convergence (cceom)": [[1704, "term-SS_R_CONVERGENCE-CCEOM", true]], "ss_scale (occ)": [[1704, "term-SS_SCALE-OCC", true]], "ss_skip_diag (cceom)": [[1704, "term-SS_SKIP_DIAG-CCEOM", true]], "ss_vecs_per_root (cceom)": [[1704, "term-SS_VECS_PER_ROOT-CCEOM", true]], "ssapt0 disp energy": [[1776, "psivar-SSAPT0-DISP-ENERGY", false]], "ssapt0 elst energy": [[1776, "psivar-SSAPT0-ELST-ENERGY", false]], "ssapt0 exch energy": [[1776, "psivar-SSAPT0-EXCH-ENERGY", false]], "ssapt0 ind energy": [[1776, "psivar-SSAPT0-IND-ENERGY", false]], "ssapt0 total energy": [[1776, "psivar-SSAPT0-TOTAL-ENERGY", false]], "ssapt0_scale (fisapt)": [[1704, "term-SSAPT0_SCALE-FISAPT", true]], "stability_add_vectors (dct)": [[1704, "term-STABILITY_ADD_VECTORS-DCT", true]], "stability_analysis (scf)": [[1704, "term-STABILITY_ANALYSIS-SCF", true]], "stability_analysis() (psi4.core.hf method)": [[84, "psi4.core.HF.stability_analysis", false]], "stability_analysis() (psi4.core.uhf method)": [[145, "psi4.core.UHF.stability_analysis", false]], "stability_augment_space_tol (dct)": [[1704, "term-STABILITY_AUGMENT_SPACE_TOL-DCT", true]], "stability_check (dct)": [[1704, "term-STABILITY_CHECK-DCT", true]], "stability_convergence (dct)": [[1704, "term-STABILITY_CONVERGENCE-DCT", true]], "stability_max_space_size (dct)": [[1704, "term-STABILITY_MAX_SPACE_SIZE-DCT", true]], "stability_n_eigenvalues (dct)": [[1704, "term-STABILITY_N_EIGENVALUES-DCT", true]], "stability_n_guess_vectors (dct)": [[1704, "term-STABILITY_N_GUESS_VECTORS-DCT", true]], "state() (psi4.core.io method)": [[86, "psi4.core.IO.state", false]], "state_to_atomicinput() (in module psi4.driver.p4util)": [[378, "psi4.driver.p4util.state_to_atomicinput", false]], "stats (psi4.driver.managedmethoderror attribute)": [[268, "psi4.driver.ManagedMethodError.stats", false]], "stats (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.stats", false]], "step_type (optking)": [[1704, "term-STEP_TYPE-OPTKING", true]], "subblocks (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.SubBlocks", false]], "subdegen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subdegen", false]], "subgroup() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subgroup", false]], "subn() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subn", false]], "subtaskcomputers (in module psi4.driver.driver_nbody)": [[1768, "psi4.driver.driver_nbody.SubTaskComputers", false]], "subtract() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.subtract", false]], "success (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.Success", false]], "sum() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.sum", false]], "sum_of_squares() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.sum_of_squares", false]], "summation_fields (pe)": [[1704, "term-SUMMATION_FIELDS-PE", true]], "superfunctional (class in psi4.core)": [[138, "psi4.core.SuperFunctional", false]], "symbol() (psi4.core.irreduciblerepresentation method)": [[91, "psi4.core.IrreducibleRepresentation.symbol", false]], "symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symbol", false]], "symbol() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.symbol", false]], "symm_operation() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.symm_operation", false]], "symmetrize (occ)": [[1704, "term-SYMMETRIZE-OCC", true]], "symmetrize() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symmetrize", false]], "symmetrize_gradient() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.symmetrize_gradient", false]], "symmetry": [[1833, "index-2", false], [1833, "index-6", false]], "symmetry() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.symmetry", false]], "symmetry_from_input() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symmetry_from_input", false]], "symmetryoperation (class in psi4.core)": [[139, "psi4.core.SymmetryOperation", false]], "symnormalize() (psi4.core.civector method)": [[12, "psi4.core.CIVector.symnormalize", false]], "t (thermo)": [[1704, "term-T-THERMO", true]], "t2_coupled (ccenergy)": [[1704, "term-T2_COUPLED-CCENERGY", true]], "t3_ws_incore (ccenergy)": [[1704, "term-T3_WS_INCORE-CCENERGY", true]], "t3_ws_incore (cceom)": [[1704, "term-T3_WS_INCORE-CCEOM", true]], "t_amps (cchbar)": [[1704, "term-T_AMPS-CCHBAR", true]], "t_cut_clmo (dlpno)": [[1704, "term-T_CUT_CLMO-DLPNO", true]], "t_cut_cpao (dlpno)": [[1704, "term-T_CUT_CPAO-DLPNO", true]], "t_cut_do (dlpno)": [[1704, "term-T_CUT_DO-DLPNO", true]], "t_cut_do_ij (dlpno)": [[1704, "term-T_CUT_DO_IJ-DLPNO", true]], "t_cut_do_pre (dlpno)": [[1704, "term-T_CUT_DO_PRE-DLPNO", true]], "t_cut_mkn (dlpno)": [[1704, "term-T_CUT_MKN-DLPNO", true]], "t_cut_pno (dlpno)": [[1704, "term-T_CUT_PNO-DLPNO", true]], "t_cut_pre (dlpno)": [[1704, "term-T_CUT_PRE-DLPNO", true]], "tag (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.tag", false]], "tamm--dancoff approximation": [[1841, "index-0", false]], "task_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.task_list", false]], "task_list (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.task_list", false]], "task_list (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.task_list", false]], "task_planner() (in module psi4.driver.task_planner)": [[1768, "psi4.driver.task_planner.task_planner", false]], "taskcomputers (in module psi4.driver.task_planner)": [[1768, "psi4.driver.task_planner.TaskComputers", false]], "td-fctl root 0 (h) -> root n (i) electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 (h) -> root n (i) electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 (h) -> root n (i) excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", false]], "td-fctl root 0 (h) -> root n (i) left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (h) -> root n (i) left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (h) -> root n (i) magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 (h) -> root n (i) oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 (h) -> root n (i) oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 (h) -> root n (i) right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (h) -> root n (i) right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (h) -> root n (i) rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 (h) -> root n (i) rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", false]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (in h) -> root n (in i) magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (in h) -> root n (in i) rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 -> root n electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 -> root n electric transition dipole moment (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 -> root n electric transition dipole moment (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", false]], "td-fctl root 0 -> root n excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", false]], "td-fctl root 0 -> root n excitation energy - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", false]], "td-fctl root 0 -> root n left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 -> root n left eigenvector alpha - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", false]], "td-fctl root 0 -> root n left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 -> root n left eigenvector beta - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", false]], "td-fctl root 0 -> root n magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 -> root n magnetic transition dipole moment - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", false]], "td-fctl root 0 -> root n oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 -> root n oscillator strength (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 -> root n oscillator strength (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION", false]], "td-fctl root 0 -> root n right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 -> root n right eigenvector alpha - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION", false]], "td-fctl root 0 -> root n right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 -> root n right eigenvector beta - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION", false]], "td-fctl root 0 -> root n rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 -> root n rotatory strength (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 -> root n rotatory strength (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", false]], "td-fctl root n (h) total energy": [[1776, "psivar-TD-fctl-ROOT-n-h-TOTAL-ENERGY", false]], "td-fctl root n (in h) total energy": [[1776, "psivar-TD-fctl-ROOT-n-IN-h-TOTAL-ENERGY", false]], "td-fctl root n total energy": [[1776, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY", false]], "td-fctl root n total energy - h transition": [[1776, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY-h-TRANSITION", false]], "tda": [[1841, "index-0", false]], "tddft": [[1841, "index-0", false]], "tdm (detci)": [[1704, "term-TDM-DETCI", true]], "tdscf": [[1841, "index-0", false], [1841, "index-1", false]], "tdscf() (in module psi4.driver)": [[398, "psi4.driver.tdscf", false]], "tdscf_coeff_cutoff (scf)": [[1704, "term-TDSCF_COEFF_CUTOFF-SCF", true]], "tdscf_guess (scf)": [[1704, "term-TDSCF_GUESS-SCF", true]], "tdscf_maxiter (scf)": [[1704, "term-TDSCF_MAXITER-SCF", true]], "tdscf_print (scf)": [[1704, "term-TDSCF_PRINT-SCF", true]], "tdscf_r_convergence (scf)": [[1704, "term-TDSCF_R_CONVERGENCE-SCF", true]], "tdscf_states (scf)": [[1704, "term-TDSCF_STATES-SCF", true]], "tdscf_tda (scf)": [[1704, "term-TDSCF_TDA-SCF", true]], "tdscf_tdm_print (scf)": [[1704, "term-TDSCF_TDM_PRINT-SCF", true]], "tdscf_triplets (scf)": [[1704, "term-TDSCF_TRIPLETS-SCF", true]], "tdscfconvergenceerror": [[277, "psi4.driver.TDSCFConvergenceError", false]], "test_b (optking)": [[1704, "term-TEST_B-OPTKING", true]], "test_derivative_b (optking)": [[1704, "term-TEST_DERIVATIVE_B-OPTKING", true]], "test_functional() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.test_functional", false]], "test_matrix_dpd_interface() (in module psi4.core)": [[256, "psi4.core.test_matrix_dpd_interface", false]], "testcomparisonerror": [[278, "psi4.driver.TestComparisonError", false]], "the total electronic gradient [e_h/a0] of the mp2 level of theory, ({nat}, 3).": [[1776, "psivar-The-total-electronic-gradient-E_h-a0-of-the-MP2-level-of-theory-nat-3-.", false]], "theory": [[0, "index-2", false], [284, "index-0", false], [1740, "index-1", false], [1741, "index-0", false], [1742, "index-0", false], [1753, "index-0", false], [1755, "index-1", false], [1756, "index-1", false], [1757, "index-0", false], [1763, "index-1", false], [1770, "index-0", false], [1789, "index-1", false], [1798, "index-1", false], [1799, "index-0", false], [1837, "index-0", false], [1838, "index-1", false], [1841, "index-1", false]], "thermal energy": [[1776, "psivar-THERMAL-ENERGY", false]], "thermal energy correction": [[1776, "psivar-THERMAL-ENERGY-CORRECTION", false]], "thermo() (in module psi4.driver.qcdb.vib)": [[390, "psi4.driver.qcdb.vib.thermo", false]], "theta_points (scf)": [[1704, "term-THETA_POINTS-SCF", true]], "thickness (scf)": [[1704, "term-THICKNESS-SCF", true]], "threading": [[1767, "index-6", false], [1767, "index-9", false]], "three_particle (dct)": [[1704, "term-THREE_PARTICLE-DCT", true]], "threecenteroverlapint (class in psi4.core)": [[141, "psi4.core.ThreeCenterOverlapInt", false]], "tikhonow_max (psimrcc)": [[1704, "term-TIKHONOW_MAX-PSIMRCC", true]], "tikhonow_omega (dct)": [[1704, "term-TIKHONOW_OMEGA-DCT", true]], "tikhonow_omega (psimrcc)": [[1704, "term-TIKHONOW_OMEGA-PSIMRCC", true]], "tikhonow_triples (psimrcc)": [[1704, "term-TIKHONOW_TRIPLES-PSIMRCC", true]], "tile_sz (scf)": [[1704, "term-TILE_SZ-SCF", true]], "timer_off() (in module psi4.core)": [[257, "psi4.core.timer_off", false]], "timer_on() (in module psi4.core)": [[258, "psi4.core.timer_on", false]], "tlaplacedenominator (class in psi4.core)": [[140, "psi4.core.TLaplaceDenominator", false]], "to_array() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.to_array", false]], "to_array() (psi4.core.vector method)": [[148, "psi4.core.Vector.to_array", false]], "to_arrays() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_arrays", false]], "to_dict() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_dict", false]], "to_file() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.to_file", false]], "to_schema() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_schema", false]], "to_serial() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.to_serial", false]], "to_serial() (psi4.core.vector method)": [[148, "psi4.core.Vector.to_serial", false]], "to_string() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_string", false]], "to_tuple() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.to_tuple", false]], "tocclean() (psi4.core.io method)": [[86, "psi4.core.IO.tocclean", false]], "tocentry_exists() (psi4.core.io method)": [[86, "psi4.core.IO.tocentry_exists", false]], "tocprint() (psi4.core.io method)": [[86, "psi4.core.IO.tocprint", false]], "tocscan() (psi4.core.io method)": [[86, "psi4.core.IO.tocscan", false]], "tocwrite() (psi4.core.io method)": [[86, "psi4.core.IO.tocwrite", false]], "total_index() (psi4.core.ccwavefunction method)": [[11, "psi4.core.CCWavefunction.total_index", false]], "tpdm (detci)": [[1704, "term-TPDM-DETCI", true]], "tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.tpdm", false]], "tpdm_abcd_type (occ)": [[1704, "term-TPDM_ABCD_TYPE-OCC", true]], "trace() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.trace", false]], "trace() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.trace", false]], "tracelessquadrupoleint (class in psi4.core)": [[142, "psi4.core.TracelessQuadrupoleInt", false]], "transform() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.transform", false]], "transform() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.transform", false]], "transform() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.transform", false]], "transform_ci_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_ci_integrals", false]], "transform_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_mcscf_integrals", false]], 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"tree_expansion_order (pe)": [[1704, "term-TREE_EXPANSION_ORDER-PE", true]], "tree_theta (pe)": [[1704, "term-TREE_THETA-PE", true]], "triples_algorithm (psimrcc)": [[1704, "term-TRIPLES_ALGORITHM-PSIMRCC", true]], "triples_diis (psimrcc)": [[1704, "term-TRIPLES_DIIS-PSIMRCC", true]], "triples_iabc_type (dfocc)": [[1704, "term-TRIPLES_IABC_TYPE-DFOCC", true]], "triples_low_memory (fnocc)": [[1704, "term-TRIPLES_LOW_MEMORY-FNOCC", true]], "triplet() (in module psi4.core)": [[259, "psi4.core.triplet", false]], "triplet() (psi4.core.matrix static method)": [[100, "psi4.core.Matrix.triplet", false]], "trove (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.trove", false]], "true_atomic_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.true_atomic_number", false]], "tstart() (in module psi4.core)": [[260, "psi4.core.tstart", false]], "tstop() (in module psi4.core)": [[261, "psi4.core.tstop", false]], "turn_on_actv 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ENERGY"], [1776, 9, 1, "psivar-CEPA-2-DOUBLES-ENERGY", "CEPA(2) DOUBLES ENERGY"], [1776, 9, 1, "psivar-CEPA-2-OPPOSITE-SPIN-CORRELATION-ENERGY", "CEPA(2) OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CEPA-2-SAME-SPIN-CORRELATION-ENERGY", "CEPA(2) SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CEPA-2-SINGLES-ENERGY", "CEPA(2) SINGLES ENERGY"], [1776, 9, 1, "psivar-CEPA-2-TOTAL-ENERGY", "CEPA(2) TOTAL ENERGY"], [1776, 9, 1, "psivar-CEPA-3-CORRELATION-ENERGY", "CEPA(3) CORRELATION ENERGY"], [1776, 9, 1, "psivar-CEPA-3-DOUBLES-ENERGY", "CEPA(3) DOUBLES ENERGY"], [1776, 9, 1, "psivar-CEPA-3-OPPOSITE-SPIN-CORRELATION-ENERGY", "CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CEPA-3-SAME-SPIN-CORRELATION-ENERGY", "CEPA(3) SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CEPA-3-SINGLES-ENERGY", "CEPA(3) SINGLES ENERGY"], [1776, 9, 1, "psivar-CEPA-3-TOTAL-ENERGY", "CEPA(3) TOTAL ENERGY"], [1776, 9, 1, "psivar-CFOUR-ERROR-CODE", "CFOUR ERROR CODE"], [1776, 9, 1, "psivar-CI-CORRELATION-ENERGY", "CI CORRELATION ENERGY"], [1776, 9, 1, "psivar-CI-DIPOLE", "CI DIPOLE"], [1776, 9, 1, "psivar-CI-QUADRUPOLE", "CI QUADRUPOLE"], [1776, 9, 1, "psivar-CI-ROOT-n-ROOT-m-DIPOLE", "CI ROOT n -> ROOT m DIPOLE"], [1776, 9, 1, "psivar-CI-ROOT-n-ROOT-m-QUADRUPOLE", "CI ROOT n -> ROOT m QUADRUPOLE"], [1776, 9, 1, "psivar-CI-ROOT-n-CORRELATION-ENERGY", "CI ROOT n CORRELATION ENERGY"], [1776, 9, 1, "psivar-CI-ROOT-n-DIPOLE", "CI ROOT n DIPOLE"], [1776, 9, 1, "psivar-CI-ROOT-n-QUADRUPOLE", "CI ROOT n QUADRUPOLE"], [1776, 9, 1, "psivar-CI-ROOT-n-TOTAL-ENERGY", "CI ROOT n TOTAL ENERGY"], [1776, 9, 1, "psivar-CI-STATE-AVERAGED-CORRELATION-ENERGY", "CI STATE-AVERAGED CORRELATION ENERGY"], [1776, 9, 1, "psivar-CI-STATE-AVERAGED-TOTAL-ENERGY", "CI STATE-AVERAGED TOTAL ENERGY"], [1776, 9, 1, "psivar-CI-TOTAL-ENERGY", "CI TOTAL ENERGY"], [1776, 9, 1, "psivar-CISD-CORRELATION-ENERGY", "CISD CORRELATION ENERGY"], [1776, 9, 1, "psivar-CISD-DIPOLE", "CISD DIPOLE"], [1776, 9, 1, "psivar-CISD-DOUBLES-ENERGY", "CISD DOUBLES ENERGY"], [1776, 9, 1, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "CISD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CISD-QUADRUPOLE", "CISD QUADRUPOLE"], [1776, 9, 1, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY", "CISD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-CISD-SINGLES-ENERGY", "CISD SINGLES ENERGY"], [1776, 9, 1, "psivar-CISD-TOTAL-ENERGY", "CISD TOTAL ENERGY"], [1776, 9, 1, "psivar-CISDT-CORRELATION-ENERGY", "CISDT CORRELATION ENERGY"], [1776, 9, 1, "psivar-CISDT-TOTAL-ENERGY", "CISDT TOTAL ENERGY"], [1776, 9, 1, "psivar-CISDTQ-CORRELATION-ENERGY", "CISDTQ CORRELATION ENERGY"], [1776, 9, 1, "psivar-CISDTQ-TOTAL-ENERGY", "CISDTQ TOTAL ENERGY"], [1776, 9, 1, "psivar-CIn-CORRELATION-ENERGY", "CIn CORRELATION ENERGY"], [1776, 9, 1, "psivar-CIn-TOTAL-ENERGY", "CIn TOTAL ENERGY"], [1767, 10, 1, "-", "CONDA_PREFIX"], [1776, 9, 1, "psivar-CP-CORRECTED-2-BODY-INTERACTION-ENERGY", "CP-CORRECTED 2-BODY INTERACTION ENERGY"], [1738, 10, 1, "-", "CRAYPE_LINK_TYPE"], [1738, 10, 1, "-", "CRAY_ADD_RPATH"], [1776, 9, 1, "psivar-CURRENT-CORRELATION-ENERGY", "CURRENT CORRELATION ENERGY"], [1776, 9, 1, "psivar-CURRENT-DIPOLE", "CURRENT DIPOLE"], [1776, 9, 1, "psivar-CURRENT-DIPOLE-GRADIENT", "CURRENT DIPOLE GRADIENT"], [1776, 9, 1, "psivar-CURRENT-ENERGY", "CURRENT ENERGY"], [1776, 9, 1, "psivar-CURRENT-GRADIENT", "CURRENT GRADIENT"], [1776, 9, 1, "psivar-CURRENT-HESSIAN", "CURRENT HESSIAN"], [1776, 9, 1, "psivar-CURRENT-REFERENCE-ENERGY", "CURRENT REFERENCE ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-LCCD-CORRELATION-ENERGY", "CUSTOM SCS-LCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-LCCD-TOTAL-ENERGY", "CUSTOM SCS-LCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY", "CUSTOM SCS-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY", "CUSTOM SCS-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY", "CUSTOM SCS-MP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY", "CUSTOM SCS-MP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY", "CUSTOM SCS-OLCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY", "CUSTOM SCS-OLCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY", "CUSTOM SCS-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY", "CUSTOM SCS-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY", "CUSTOM SCS-OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY", "CUSTOM SCS-OMP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY", "CUSTOM SCS-OREMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY", "CUSTOM SCS-OREMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY", "CUSTOM SCS-REMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY", "CUSTOM SCS-REMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-DCT-LAMBDA-ENERGY", "DCT LAMBDA ENERGY"], [1776, 9, 1, "psivar-DCT-SCF-ENERGY", "DCT SCF ENERGY"], [1776, 9, 1, "psivar-DCT-THREE-PARTICLE-ENERGY", "DCT THREE-PARTICLE ENERGY"], [1776, 9, 1, "psivar-DCT-TOTAL-ENERGY", "DCT TOTAL ENERGY"], [1776, 9, 1, "psivar-DD-SOLVATION-ENERGY", "DD SOLVATION ENERGY"], [1776, 9, 1, "psivar-DETCI-AVG-DVEC-NORM", "DETCI AVG DVEC NORM"], [1776, 9, 1, "psivar-DFT-DIPOLE-GRADIENT", "DFT DIPOLE GRADIENT"], [1776, 9, 1, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", "DFT FUNCTIONAL TOTAL ENERGY"], [1776, 9, 1, "psivar-DFT-TOTAL-ENERGY", "DFT TOTAL ENERGY"], [1776, 9, 1, "psivar-DFT-TOTAL-GRADIENT", "DFT TOTAL GRADIENT"], [1776, 9, 1, "psivar-DFT-TOTAL-HESSIAN", "DFT TOTAL HESSIAN"], [1776, 9, 1, "psivar-DFT-VV10-ENERGY", "DFT VV10 ENERGY"], [1776, 9, 1, "psivar-DFT-XC-ENERGY", "DFT XC ENERGY"], [1776, 9, 1, "psivar-DISPERSION-CORRECTION-ENERGY", "DISPERSION CORRECTION ENERGY"], [1776, 9, 1, "psivar-DMA-DISTRIBUTED-MULTIPOLES", "DMA DISTRIBUTED MULTIPOLES"], [1776, 9, 1, "psivar-DMA-TOTAL-MULTIPOLES", "DMA TOTAL MULTIPOLES"], [1776, 9, 1, "psivar-DMRG-CASPT2-TOTAL-ENERGY", "DMRG-CASPT2 TOTAL ENERGY"], [1776, 9, 1, "psivar-DMRG-SCF-TOTAL-ENERGY", "DMRG-SCF TOTAL ENERGY"], [1776, 9, 1, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY", "DOUBLE-HYBRID CORRECTION ENERGY"], [1776, 9, 1, "psivar-EFP-DISP-ENERGY", "EFP DISP ENERGY"], [1776, 9, 1, "psivar-EFP-ELST-ENERGY", "EFP ELST ENERGY"], [1776, 9, 1, "psivar-EFP-EXCH-ENERGY", "EFP EXCH ENERGY"], [1776, 9, 1, "psivar-EFP-IND-ENERGY", "EFP IND ENERGY"], [1776, 9, 1, "psivar-EFP-TORQUE", "EFP TORQUE"], [1776, 9, 1, "psivar-EFP-TOTAL-ENERGY", "EFP TOTAL ENERGY"], [1776, 9, 1, "-", "ENTHALPY"], [1776, 9, 1, "psivar-ENTHALPY-CORRECTION", "ENTHALPY CORRECTION"], [1776, 9, 1, "psivar-ESP-AT-CENTER-n", "ESP AT CENTER n"], [1776, 9, 1, "psivar-FCI-CORRELATION-ENERGY", "FCI CORRELATION ENERGY"], [1776, 9, 1, "psivar-FCI-TOTAL-ENERGY", "FCI TOTAL ENERGY"], [1776, 9, 1, "psivar-FINDIF-NUMBER", "FINDIF NUMBER"], [1776, 9, 1, "psivar-GIBBS-FREE-ENERGY", "GIBBS FREE ENERGY"], [1776, 9, 1, "psivar-GIBBS-FREE-ENERGY-CORRECTION", "GIBBS FREE ENERGY CORRECTION"], [1776, 9, 1, "psivar-GRID-ELECTRONS-ALPHA", "GRID ELECTRONS ALPHA"], [1776, 9, 1, "psivar-GRID-ELECTRONS-BETA", "GRID ELECTRONS BETA"], [1776, 9, 1, "psivar-GRID-ELECTRONS-TOTAL", "GRID ELECTRONS TOTAL"], [1776, 9, 1, "psivar-HF-DIPOLE-GRADIENT", "HF DIPOLE GRADIENT"], [1776, 9, 1, "psivar-HF-KINETIC-ENERGY", "HF KINETIC ENERGY"], [1776, 9, 1, "psivar-HF-POTENTIAL-ENERGY", "HF POTENTIAL ENERGY"], [1776, 9, 1, "psivar-HF-TOTAL-ENERGY", "HF TOTAL ENERGY"], [1776, 9, 1, "psivar-HF-TOTAL-GRADIENT", "HF TOTAL GRADIENT"], [1776, 9, 1, "psivar-HF-TOTAL-HESSIAN", "HF TOTAL HESSIAN"], [1776, 9, 1, "psivar-HF-VIRIAL-RATIO", "HF VIRIAL RATIO"], [1767, 10, 1, "-", "HOST"], [1776, 9, 1, "psivar-LCC2-LMP2-TOTAL-ENERGY", "LCC2 (+LMP2) TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCD-CORRELATION-ENERGY", "LCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-DOUBLES-ENERGY", "LCCD DOUBLES ENERGY"], [1776, 9, 1, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", "LCCD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-SINGLES-ENERGY", "LCCD SINGLES ENERGY"], [1776, 9, 1, "psivar-LCCD-TOTAL-ENERGY", "LCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCSD-LMP2-TOTAL-ENERGY", "LCCSD (+LMP2) TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCSD-CORRELATION-ENERGY", "LCCSD CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-DOUBLES-ENERGY", "LCCSD DOUBLES ENERGY"], [1776, 9, 1, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", "LCCSD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-SINGLES-ENERGY", "LCCSD SINGLES ENERGY"], [1776, 9, 1, "psivar-LCCSD-TOTAL-ENERGY", "LCCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC3 EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LOWDIN-CHARGES", "LOWDIN CHARGES"], [1738, 10, 1, "-", "MATH_ROOT"], [1776, 9, 1, "psivar-MAYER-INDICES", "MAYER INDICES"], [1776, 9, 1, "psivar-MBIS-CHARGES", "MBIS CHARGES"], [1776, 9, 1, "psivar-MBIS-DIPOLES", "MBIS DIPOLES"], [1776, 9, 1, "psivar-MBIS-FREE-ATOM-n-VOLUME", "MBIS FREE ATOM n VOLUME"], [1776, 9, 1, "psivar-MBIS-OCTUPOLES", "MBIS OCTUPOLES"], [1776, 9, 1, "psivar-MBIS-QUADRUPOLES", "MBIS QUADRUPOLES"], [1776, 9, 1, "psivar-MBIS-RADIAL-MOMENTS-R-3", "MBIS RADIAL MOMENTS <R^3>"], [1776, 9, 1, "psivar-MBIS-VALENCE-CHARGES", "MBIS VALENCE CHARGES"], [1776, 9, 1, "psivar-MBIS-VALENCE-WIDTHS", "MBIS VALENCE WIDTHS"], [1776, 9, 1, "psivar-MBIS-VOLUME-RATIOS", "MBIS VOLUME RATIOS"], [1776, 9, 1, "psivar-MCSCF-TOTAL-ENERGY", "MCSCF TOTAL ENERGY"], [1767, 10, 1, "-", "MKL_NUM_THREADS"], [1738, 10, 1, "-", "MKL_ROOT"], [1750, 10, 1, "-", "MONTAGE"], [1776, 9, 1, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", "MP2 ALPHA-ALPHA PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", "MP2 ALPHA-BETA PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-CORRELATION-ENERGY", "MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-DIPOLE-GRADIENT", "MP2 DIPOLE GRADIENT"], [1776, 9, 1, "psivar-MP2-DOUBLES-ENERGY", "MP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", "MP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-SINGLES-ENERGY", "MP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-MP2-SINGLET-PAIR-ENERGIES", "MP2 SINGLET PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-TOTAL-ENERGY", "MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP2-TOTAL-GRADIENT", "MP2 TOTAL GRADIENT"], [1776, 9, 1, "psivar-MP2-TOTAL-HESSIAN", "MP2 TOTAL HESSIAN"], [1776, 9, 1, "psivar-MP2-TRIPLET-PAIR-ENERGIES", "MP2 TRIPLET PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-CCSD-TOTAL-ENERGY", "MP2-CCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-MP3-CORRELATION-ENERGY", "MP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-DOUBLES-ENERGY", "MP3 DOUBLES ENERGY"], [1776, 9, 1, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", "MP3 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-SINGLES-ENERGY", "MP3 SINGLES ENERGY"], [1776, 9, 1, "psivar-MP3-TOTAL-ENERGY", "MP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-CORRELATION-ENERGY", "MP4 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-TOTAL-ENERGY", "MP4 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-SDQ-CORRELATION-ENERGY", "MP4(SDQ) CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-SDQ-TOTAL-ENERGY", "MP4(SDQ) TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-SDTQ-CORRELATION-ENERGY", "MP4(SDTQ) CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-SDTQ-TOTAL-ENERGY", "MP4(SDTQ) TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-T-CORRECTION-ENERGY", "MP4(T) CORRECTION ENERGY"], [1776, 9, 1, "psivar-MPn-CORRELATION-ENERGY", "MPn CORRELATION ENERGY"], [1776, 9, 1, "psivar-MPn-TOTAL-ENERGY", "MPn TOTAL ENERGY"], [1776, 9, 1, "psivar-MRCC-TOTAL-ENERGY", "MRCC TOTAL ENERGY"], [1776, 9, 1, "psivar-MRPT-TOTAL-ENERGY", "MRPT TOTAL ENERGY"], [1776, 9, 1, "psivar-MULLIKEN-CHARGES", "MULLIKEN CHARGES"], [1776, 9, 1, "psivar-NAUX-CC", "NAUX (CC)"], [1776, 9, 1, "psivar-NAUX-SCF", "NAUX (SCF)"], [1776, 9, 1, "psivar-NBODY-NUMBER", "NBODY NUMBER"], [1776, 9, 1, "psivar-NUCLEAR-REPULSION-ENERGY", "NUCLEAR REPULSION ENERGY"], [1776, 9, 1, "psivar-OCEPA-0-CORRELATION-ENERGY", "OCEPA(0) CORRELATION ENERGY"], [1776, 9, 1, "psivar-OCEPA-0-TOTAL-ENERGY", "OCEPA(0) TOTAL ENERGY"], [1776, 9, 1, "psivar-OLCCD-CORRELATION-ENERGY", "OLCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-DOUBLES-ENERGY", "OLCCD DOUBLES ENERGY"], [1776, 9, 1, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "OLCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", "OLCCD REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", "OLCCD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-SINGLES-ENERGY", "OLCCD SINGLES ENERGY"], [1776, 9, 1, "psivar-OLCCD-TOTAL-ENERGY", "OLCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-OMP2-CORRELATION-ENERGY", "OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-DOUBLES-ENERGY", "OMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", "OMP2 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", "OMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-TOTAL-ENERGY", "OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-OMP3-CORRELATION-ENERGY", "OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-DOUBLES-ENERGY", "OMP3 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", "OMP3 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", "OMP3 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-TOTAL-ENERGY", "OMP3 TOTAL ENERGY"], [1767, 10, 1, "-", "OMP_NESTED"], [1767, 10, 1, "-", "OMP_NUM_THREADS"], [1776, 9, 1, "psivar-ONE-ELECTRON-ENERGY", "ONE-ELECTRON ENERGY"], [1776, 9, 1, "psivar-OPTIMIZATION-ITERATIONS", "OPTIMIZATION ITERATIONS"], [1776, 9, 1, "psivar-OREMP2-CORRELATION-ENERGY", "OREMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-DOUBLES-ENERGY", "OREMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OREMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-REFERENCE-CORRECTION-ENERGY", "OREMP2 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OREMP2-SAME-SPIN-CORRELATION-ENERGY", "OREMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-SINGLES-ENERGY", "OREMP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-OREMP2-TOTAL-ENERGY", "OREMP2 TOTAL ENERGY"], [1767, 10, 1, "-", "PATH"], [1776, 9, 1, "psivar-PCM-POLARIZATION-ENERGY", "PCM POLARIZATION ENERGY"], [1776, 9, 1, "psivar-PE-ENERGY", "PE ENERGY"], [1767, 10, 1, "-", "PSIDATADIR"], [1767, 10, 1, "-", "PSIPATH"], [1767, 10, 1, "-", "PSI_SCRATCH"], [1767, 10, 1, "-", "PYTHONPATH"], [1776, 9, 1, "psivar-QCISD-CORRELATION-ENERGY", "QCISD CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-DOUBLES-ENERGY", "QCISD DOUBLES ENERGY"], [1776, 9, 1, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "QCISD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY", "QCISD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-SINGLES-ENERGY", "QCISD SINGLES ENERGY"], [1776, 9, 1, "psivar-QCISD-TOTAL-ENERGY", "QCISD TOTAL ENERGY"], [1776, 9, 1, "psivar-QCISD-T-CORRECTION-ENERGY", "QCISD(T) CORRECTION ENERGY"], [1776, 9, 1, "psivar-QCISD-T-CORRELATION-ENERGY", "QCISD(T) CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-T-TOTAL-ENERGY", "QCISD(T) TOTAL ENERGY"], [1776, 9, 1, "psivar-REMP2-CORRELATION-ENERGY", "REMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-DOUBLES-ENERGY", "REMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "REMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", "REMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-SINGLES-ENERGY", "REMP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-REMP2-TOTAL-ENERGY", "REMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT-ALPHA", "SAPT ALPHA"], [1776, 9, 1, "psivar-SAPT-CT-ENERGY", "SAPT CT ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP-ENERGY", "SAPT DISP ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP2-CCD-ENERGY", "SAPT DISP2(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP20-ENERGY", "SAPT DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP21-ENERGY", "SAPT DISP21 ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-S-CCD-ENERGY", "SAPT DISP22(S)(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-SDQ-ENERGY", "SAPT DISP22(SDQ) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-T-ENERGY", "SAPT DISP22(T) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-T-CCD-ENERGY", "SAPT DISP22(T)(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP30-ENERGY", "SAPT DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST-ENERGY", "SAPT ELST ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", "SAPT ELST EXTERN-EXTERN ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST10-R-ENERGY", "SAPT ELST10,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST12-R-ENERGY", "SAPT ELST12,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST13-R-ENERGY", "SAPT ELST13,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ENERGY", "SAPT ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-ENERGY", "SAPT EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP20-ENERGY", "SAPT EXCH-DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", "SAPT EXCH-DISP20(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP30-ENERGY", "SAPT EXCH-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", "SAPT EXCH-IND-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND20-R-ENERGY", "SAPT EXCH-IND20,R ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND20-U-ENERGY", "SAPT EXCH-IND20,U ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND22-ENERGY", "SAPT EXCH-IND22 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", "SAPT EXCH-IND30(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-R-ENERGY", "SAPT EXCH-IND30,R ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", "SAPT EXCH-IND30,R(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH10-ENERGY", "SAPT EXCH10 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH10-S-2-ENERGY", "SAPT EXCH10(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH11-S-2-ENERGY", "SAPT EXCH11(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH12-S-2-ENERGY", "SAPT EXCH12(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-HF-TOTAL-ENERGY", "SAPT HF TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-0", "SAPT HF(2) ENERGY A(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-HF", "SAPT HF(2) ENERGY A(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AB-HF", "SAPT HF(2) ENERGY AB(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-ABC-HF", "SAPT HF(2) ENERGY ABC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-0", "SAPT HF(2) ENERGY AC(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-HF", "SAPT HF(2) ENERGY AC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-0", "SAPT HF(2) ENERGY B(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-HF", "SAPT HF(2) ENERGY B(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-0", "SAPT HF(2) ENERGY BC(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-HF", "SAPT HF(2) ENERGY BC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-C", "SAPT HF(2) ENERGY C"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-HF", "SAPT HF(2) ENERGY HF"], [1776, 9, 1, "psivar-SAPT-IND-ENERGY", "SAPT IND ENERGY"], [1776, 9, 1, "psivar-SAPT-IND-DISP30-ENERGY", "SAPT IND-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-IND20-R-ENERGY", "SAPT IND20,R ENERGY"], [1776, 9, 1, "psivar-SAPT-IND20-U-ENERGY", "SAPT IND20,U ENERGY"], [1776, 9, 1, "psivar-SAPT-IND22-ENERGY", "SAPT IND22 ENERGY"], [1776, 9, 1, "psivar-SAPT-IND30-R-ENERGY", "SAPT IND30,R ENERGY"], [1776, 9, 1, "psivar-SAPT-MP2-CORRELATION-ENERGY", "SAPT MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", "SAPT SAME-SPIN DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", "SAPT SAME-SPIN EXCH-DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-TOTAL-ENERGY", "SAPT TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT0-DISP-ENERGY", "SAPT0 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT0-ELST-ENERGY", "SAPT0 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT0-EXCH-ENERGY", "SAPT0 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT0-IND-ENERGY", "SAPT0 IND ENERGY"], [1776, 9, 1, "psivar-SAPT0-TOTAL-ENERGY", "SAPT0 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-DISP-ENERGY", "SAPT2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-ELST-ENERGY", "SAPT2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-EXCH-ENERGY", "SAPT2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-IND-ENERGY", "SAPT2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-TOTAL-ENERGY", "SAPT2 TOTAL ENERGY"], [1776, 9, 1, "psivar-1", "SAPT2+ DISP ENERGY"], [1776, 9, 1, "psivar-2", "SAPT2+ ELST ENERGY"], [1776, 9, 1, "psivar-3", "SAPT2+ EXCH ENERGY"], [1776, 9, 1, "psivar-4", "SAPT2+ IND ENERGY"], [1776, 9, 1, "psivar-9", "SAPT2+ TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DISP-ENERGY", "SAPT2+(3) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-ELST-ENERGY", "SAPT2+(3) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-EXCH-ENERGY", "SAPT2+(3) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-IND-ENERGY", "SAPT2+(3) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-TOTAL-ENERGY", "SAPT2+(3) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DISP-ENERGY", "SAPT2+(3)(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-ELST-ENERGY", "SAPT2+(3)(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-EXCH-ENERGY", "SAPT2+(3)(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-IND-ENERGY", "SAPT2+(3)(CCD) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", "SAPT2+(3)(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", "SAPT2+(3)(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", "SAPT2+(3)(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", "SAPT2+(3)(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", "SAPT2+(3)(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(3)(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-DISP-ENERGY", "SAPT2+(3)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-ELST-ENERGY", "SAPT2+(3)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", "SAPT2+(3)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-IND-ENERGY", "SAPT2+(3)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", "SAPT2+(3)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DISP-ENERGY", "SAPT2+(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-ELST-ENERGY", "SAPT2+(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-EXCH-ENERGY", "SAPT2+(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-IND-ENERGY", "SAPT2+(CCD) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-TOTAL-ENERGY", "SAPT2+(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", "SAPT2+(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", "SAPT2+(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", "SAPT2+(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", "SAPT2+(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-5", "SAPT2+3 DISP ENERGY"], [1776, 9, 1, "psivar-6", "SAPT2+3 ELST ENERGY"], [1776, 9, 1, "psivar-7", "SAPT2+3 EXCH ENERGY"], [1776, 9, 1, "psivar-8", "SAPT2+3 IND ENERGY"], [1776, 9, 1, "psivar-10", "SAPT2+3 TOTAL ENERGY"], [1776, 9, 1, "psivar-11", "SAPT2+3(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-12", "SAPT2+3(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-13", "SAPT2+3(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-14", "SAPT2+3(CCD) IND ENERGY"], [1776, 9, 1, "psivar-15", "SAPT2+3(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-16", "SAPT2+3(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-17", "SAPT2+3(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-18", "SAPT2+3(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-19", "SAPT2+3(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-20", "SAPT2+3(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-DISP-ENERGY", "SAPT2+3DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-ELST-ENERGY", "SAPT2+3DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-EXCH-ENERGY", "SAPT2+3DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-IND-ENERGY", "SAPT2+3DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", "SAPT2+3DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-DISP-ENERGY", "SAPT2+DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-ELST-ENERGY", "SAPT2+DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-EXCH-ENERGY", "SAPT2+DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-IND-ENERGY", "SAPT2+DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-TOTAL-ENERGY", "SAPT2+DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCF-DIPOLE", "SCF DIPOLE"], [1776, 9, 1, "psivar-SCF-DIPOLE-GRADIENT", "SCF DIPOLE GRADIENT"], [1776, 9, 1, "psivar-SCF-ITERATIONS", "SCF ITERATIONS"], [1776, 9, 1, "psivar-SCF-QUADRUPOLE", "SCF QUADRUPOLE"], [1776, 9, 1, "psivar-SCF-STABILITY-EIGENVALUES", "SCF STABILITY EIGENVALUES"], [1776, 9, 1, "psivar-SCF-TOTAL-ENERGY", "SCF TOTAL ENERGY"], [1776, 9, 1, "psivar-SCF-TOTAL-GRADIENT", "SCF TOTAL GRADIENT"], [1776, 9, 1, "psivar-SCF-TOTAL-HESSIAN", "SCF TOTAL HESSIAN"], [1776, 9, 1, "psivar-SCS-N-MP2-CORRELATION-ENERGY", "SCS(N)-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-N-MP2-TOTAL-ENERGY", "SCS(N)-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", "SCS(N)-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-N-OMP2-TOTAL-ENERGY", "SCS(N)-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-CCSD-CORRELATION-ENERGY", "SCS-CCSD CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-CCSD-TOTAL-ENERGY", "SCS-CCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-CORRELATION-ENERGY", "SCS-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-TOTAL-ENERGY", "SCS-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", "SCS-MP2-VDW CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", "SCS-MP2-VDW TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP3-CORRELATION-ENERGY", "SCS-MP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP3-TOTAL-ENERGY", "SCS-MP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-OMP2-CORRELATION-ENERGY", "SCS-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-OMP2-TOTAL-ENERGY", "SCS-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-OMP3-CORRELATION-ENERGY", "SCS-OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-OMP3-TOTAL-ENERGY", "SCS-OMP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCSN-OMP2-CORRELATION-ENERGY", "SCSN-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCSN-OMP2-TOTAL-ENERGY", "SCSN-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-MP2-CORRELATION-ENERGY", "SOS-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-MP2-TOTAL-ENERGY", "SOS-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-OMP2-CORRELATION-ENERGY", "SOS-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-OMP2-TOTAL-ENERGY", "SOS-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-OMP3-CORRELATION-ENERGY", "SOS-OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-OMP3-TOTAL-ENERGY", "SOS-OMP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", "SOS-PI-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-PI-MP2-TOTAL-ENERGY", "SOS-PI-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SSAPT0-DISP-ENERGY", "SSAPT0 DISP ENERGY"], [1776, 9, 1, "psivar-SSAPT0-ELST-ENERGY", "SSAPT0 ELST ENERGY"], [1776, 9, 1, "psivar-SSAPT0-EXCH-ENERGY", "SSAPT0 EXCH ENERGY"], [1776, 9, 1, "psivar-SSAPT0-IND-ENERGY", "SSAPT0 IND ENERGY"], [1776, 9, 1, "psivar-SSAPT0-TOTAL-ENERGY", "SSAPT0 TOTAL ENERGY"], [1776, 9, 1, "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 (LEN)"], [1776, 9, 1, "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) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) EXCITATION ENERGY"], [1776, 9, 1, "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 ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) LEFT EIGENVECTOR BETA"], [1776, 9, 1, "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) MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "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 (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (VEL)"], [1776, 9, 1, "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 ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) RIGHT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (h) -> ROOT n (i) EXCITATION ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -> ROOT n (i) LEFT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -> ROOT n (i) LEFT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (h) -> ROOT n (i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -> ROOT n (i) RIGHT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -> ROOT n (i) RIGHT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", "TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH (LEN) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH (VEL) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR ALPHA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR BETA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 -> ROOT n ROTATORY STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ROTATORY STRENGTH (LEN) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 -> ROOT n ROTATORY STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ROTATORY STRENGTH (VEL) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-n-IN-h-TOTAL-ENERGY", "TD-fctl ROOT n (IN h) TOTAL ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-n-h-TOTAL-ENERGY", "TD-fctl ROOT n (h) TOTAL ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY", "TD-fctl ROOT n TOTAL ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY-h-TRANSITION", "TD-fctl ROOT n TOTAL ENERGY - h TRANSITION"], [1776, 9, 1, "psivar-THERMAL-ENERGY", "THERMAL ENERGY"], [1776, 9, 1, "psivar-THERMAL-ENERGY-CORRECTION", "THERMAL ENERGY CORRECTION"], [1776, 9, 1, "psivar-TWO-ELECTRON-ENERGY", "TWO-ELECTRON ENERGY"], [1776, 9, 1, "psivar-UNCP-CORRECTED-2-BODY-INTERACTION-ENERGY", "UNCP-CORRECTED 2-BODY INTERACTION ENERGY"], [1750, 10, 1, "-", "VMDPATH"], [1776, 9, 1, "psivar-WIBERG-LOWDIN-INDICES", "WIBERG LOWDIN INDICES"], [1776, 9, 1, "psivar-ZAPTn-CORRELATION-ENERGY", "ZAPTn CORRELATION ENERGY"], [1776, 9, 1, "psivar-ZAPTn-TOTAL-ENERGY", "ZAPTn TOTAL ENERGY"], [1776, 9, 1, "psivar-ZERO-K-ENTHALPY", "ZERO K ENTHALPY"], [1776, 9, 1, "-", "ZPVE"], [1776, 9, 1, "psivar-T-CORRECTION-ENERGY", "[T] CORRECTION ENERGY"], [1776, 9, 1, "psivar-db_name-DATABASE-MEAN-ABSOLUTE-DEVIATION", "db_name DATABASE MEAN ABSOLUTE DEVIATION"], [1776, 9, 1, "psivar-db_name-DATABASE-MEAN-SIGNED-DEVIATION", "db_name DATABASE MEAN SIGNED DEVIATION"], [1776, 9, 1, "psivar-db_name-DATABASE-ROOT-MEAN-SQUARE-DEVIATION", "db_name DATABASE ROOT-MEAN-SQUARE DEVIATION"], [1776, 9, 1, "psivar-fctl-DISPERSION-CORRECTION-ENERGY", "fctl DISPERSION CORRECTION ENERGY"], [1776, 9, 1, "psivar-mtd-128-POLE", "mtd 128-POLE"], [1776, 9, 1, "psivar-mtd-32-POLE", "mtd 32-POLE"], [1776, 9, 1, "psivar-mtd-64-POLE", "mtd 64-POLE"], [1776, 9, 1, "psivar-mtd-DIPOLE", "mtd DIPOLE"], [1776, 9, 1, "psivar-mtd-HEXADECAPOLE", "mtd HEXADECAPOLE"], [1776, 9, 1, "psivar-mtd-OCTUPOLE", "mtd OCTUPOLE"], [1776, 9, 1, "psivar-mtd-QUADRUPOLE", "mtd QUADRUPOLE"]], "CUSTOM SCS-MP2": [[1776, 9, 1, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "CUSTOM SCS-OMP2": [[1776, 9, 1, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1776, 9, 1, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "MP2": [[1776, 9, 1, "psivar-MP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2.5-DOUBLES-ENERGY", "5 DOUBLES ENERGY"], [1776, 9, 1, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", "5 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY", "5 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2.5-SINGLES-ENERGY", "5 SINGLES ENERGY"], [1776, 9, 1, "psivar-MP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "NBODY (i, j, ..., k)@(a, b, ..": [[1776, 9, 1, "psivar-NBODY-i-j-...-k-a-b-...-c-TOTAL-ENERGY", ", c) TOTAL ENERGY"]], "OMP2": [[1776, 9, 1, "psivar-OMP2.5-CORRELATION-ENERGY", "5 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2.5-DOUBLES-ENERGY", "5 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OMP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", "5 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2.5-REFERENCE-CORRECTION-ENERGY", "5 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OMP2.5-SAME-SPIN-CORRELATION-ENERGY", "5 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2.5-TOTAL-ENERGY", "5 TOTAL ENERGY"]], "SAPT EST": [[1776, 9, 1, "psivar-SAPT-EST.DISP22-T-ENERGY", "DISP22(T) 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Scheurer", "Test Suite", "AOShellCombinationsIterator", "AngularMomentumInt", "BSVec", "BasisExtents", "BasisFunctions", "BasisSet", "BlockOPoints", "BoysLocalizer", "CCWavefunction", "CIVector", "CIWavefunction", "CUHF", "CdSalc", "CdSalcList", "CharacterTable", "CompositeJK", "CorrelationFactor", "CorrelationTable", "CubeProperties", "DASUM", "DAXPY", "DCOPY", "DDOT", "DFEP2Wavefunction", "DFHelper", "DFSOMCSCF", "DFTGrid", "DFTensor", "DGBMV", "DGEEV", "DGEMM", "DGEMV", "DGER", "DGETRF", "DGETRI", "DGETRS", "DNRM2", "DPOTRF", "DPOTRI", "DPOTRS", "DROT", "DSBMV", "DSCAL", "DSWAP", "DSYEV", "DSYMM", "DSYMV", "DSYR", "DSYR2", "DSYR2K", "DSYRK", "DSYSV", "DTBMV", "DTBSV", "DTRMM", "DTRMV", "DTRSM", "DTRSV", "Deriv", "DerivCalcType", "DiagonalizeOrder", "Dimension", "DipoleInt", "DirectJK", "DiskSOMCSCF", "Dispersion", "ERI", "ESPPropCalc", "ElectricFieldInt", "ElectrostaticInt", "ExternalPotential", "FCHKWriter", "FDDS_Dispersion", "FISAPT", "FittedSlaterCorrelationFactor", "FittingMetric", "FragmentType", "Functional", "GaussianShell", "GaussianType", "GeometryUnits", "HF", "IDAMAX", "IO", "IOManager", "IntVector", "IntegralFactory", "IntegralTransform", "IrreducibleRepresentation", "JK", "KineticInt", "LS_THC_Computer", "LaplaceDenominator", "LibXCFunctional", "Localizer", "MOSpace", "MOWriter", "Matrix", "MatrixFactory", "MemDFJK", "MintsHelper", "MoldenWriter", "MolecularGrid", "Molecule", "MultipoleInt", "MultipoleSymmetry", "NablaInt", "NumIntHelper", "OEProp", "OneBodyAOInt", "OneBodySOInt", "Options", "OrbitalSpace", "OverlapInt", "PMLocalizer", "PetiteList", "PointFunctions", "PointGroup", "PotentialInt", "PrimitiveType", "Prop", "ProtoIntVector", "ProtoVector", "PsiReturnType", "QuadrupoleInt", "RHF", "RKSFunctions", "ROHF", "SADGuess", "SOBasisSet", "SOMCSCF", "SalcComponent", "SaveType", "ShellInfo", "Slice", "SuperFunctional", "SymmetryOperation", "TLaplaceDenominator", "ThreeCenterOverlapInt", "TracelessQuadrupoleInt", "TwoBodyAOInt", "TwoElectronInt", "UHF", "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", "dummy_integratorxx", "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", "has_local_option_changed", "has_option_changed", "has_scalar_variable", "has_variable", "initialize", "libint2_solid_harmonics_ordering", "mcscf", "mrcc_generate_input", "mrcc_load_densities", "occ", "option_exists_in_module", "options_to_python", "outfile_name", "plugin", "plugin_close", "plugin_close_all", "plugin_load", "prepare_options_for_module", "print_global_options", "print_options", "print_out", "print_variables", "psi_top_srcdir", "psimrcc", "psio_entry", "reopen_outfile", "revoke_global_option_changed", "revoke_local_option_changed", "sapt", "scalar_variable", "scalar_variables", "scatter", "scfgrad", "scfhess", "set_active_molecule", "set_array_variable", "set_datadir", "set_global_option", "set_global_option_python", "set_local_option", "set_local_option_python", "set_memory_bytes", "set_num_threads", "set_output_file", "set_psi_file_prefix", "set_scalar_variable", "set_variable", "test_matrix_dpd_interface", "timer_off", "timer_on", "triplet", "tstart", "tstop", "variable", "variables", "version", "AtomicComputer", "ConvergenceError", "EmpiricalDispersion", "ManagedMethodError", "MissingMethodError", "OptimizationConvergenceError", "ParsingError", "PastureRequiredError", "PsiException", "QMMM", "QMMMbohr", "SCFConvergenceError", "TDSCFConvergenceError", "TestComparisonError", "UpgradeHelper", "ValidationError", "activate", "banner", "basis_helper", "cbs", "compare_fchkfiles", "compare_fcidumps", "compare_moldenfiles", "copy_file_from_scratch", "copy_file_to_scratch", "create_plugin", "cubeprop", "docs_table_link", "dynamic_variable_bind", "energies_from_fcidump", "energy", "fchk", "fcidump", "fcidump_from_file", "find_approximate_string_matches", "freq", "frequencies", "frequency", "gdma", "geometry", "get_memory", "gradient", "hessian", "ipi_broker", "levenshtein", "libint2_configuration", "libint2_print_out", "mdi_run", "message_box", "molden", "molecule_get_attr", "molecule_set_attr", "oeprop", "opt", "optimize", "optimize_geometric", "DIIS", "Gaussian", "InPsight", "Lineshape", "Lorentzian", "OptionState", "OptionsState", "OptionsStateCM", "SolverEngine", "all_casings", "array_to_matrix", "banner", "basis_helper", "block_diagonal_array", "cg_solver", "compare_fchkfiles", "compare_fcidumps", "compare_moldenfiles", "copy_file_from_scratch", "copy_file_to_scratch", "cubeprop", "davidson_solver", "docs_table_link", "drop_duplicates", "energies_from_fcidump", "expand_psivars", "fcidump", "fcidump_from_file", "find_approximate_string_matches", "format_molecule_for_input", "format_options_for_input", "free_atom_volumes", "get_memory", "get_psifile", "getattr_ignorecase", "hamiltonian_solver", "hold_options_state", "import_ignorecase", "kwargs_lower", "levenshtein", "libint2_configuration", "libint2_print_out", "mat2arr", "message_box", "oeprop", "pcm_helper", "plump_qcvar", "prefactor_ecd", "prefactor_opa", "prepare_options_for_modules", "prepare_options_for_set_options", "provenance_stamp", "sanitize_method", "set_memory", "set_module_options", "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", "CUTOFF_AMPS_PRINT", "GAUGE", "KIND", "MAX_NUM_VECS", "MAXITER", "NUM_CORE_ORBITALS", "NUM_GUESSES", "R_CONVERGENCE", "REFERENCE", "ROOTS_PER_IRREP", "AO_BASIS", "CACHELEVEL", "DEBUG", "GAUGE", "INTS_TOLERANCE", "OPDM_ONLY", "OPDM_RELAX", "PROP_ALL", "PROP_ROOT", "PROP_SYM", "REFERENCE", "ROOTS_PER_IRREP", "WFN", "WRITE_NOS", "XI", "XI_CONNECT", "ZETA", "ABCD", "ANALYZE", "AO_BASIS", "BCCD_MAXITER", "BRUECKNER_ORBS_R_CONVERGENCE", "CACHELEVEL", "CACHETYPE", "CC_NUM_THREADS", "CC_OS_SCALE", "CC_SS_SCALE", "DIIS", "E_CONVERGENCE", "FORCE_RESTART", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "MP2_AMPS_PRINT", "MP2_OS_SCALE", "MP2_SS_SCALE", "NEW_TRIPLES", "NUM_AMPS_PRINT", "PAIR_ENERGIES_PRINT", "PROPERTY", "R_CONVERGENCE", "REFERENCE", "RESTART", "SCS_CCSD", "SCS_MP2", "SCSN_MP2", "SEMICANONICAL", "T2_COUPLED", "T3_WS_INCORE", "WFN", "ABCD", "CACHELEVEL", "CACHETYPE", "CC3_FOLLOW_ROOT", "CC_NUM_THREADS", "COLLAPSE_WITH_LAST", "COLLAPSE_WITH_LAST_CC3", "COMPLEX_TOLERANCE", "E_CONVERGENCE", "EOM_GUESS", "EOM_REFERENCE", "EXCITATION_RANGE", "FULL_MATRIX", "LOCAL", "LOCAL_CUTOFF", "LOCAL_DO_SINGLES", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PRECONDITIONER", "LOCAL_WEAKP", "MAXITER", "NEW_TRIPLES", "NUM_AMPS_PRINT", "OVERLAP_CHECK", "PROP_ROOT", "PROP_SYM", "R_CONVERGENCE", "REFERENCE", "RESTART_EOM_CC3", "RHF_TRIPLETS", "ROOTS_PER_IRREP", "SCHMIDT_ADD_RESIDUAL_TOLERANCE", "SEMICANONICAL", "SINGLES_PRINT", "SS_E_CONVERGENCE", "SS_R_CONVERGENCE", "SS_SKIP_DIAG", "SS_VECS_PER_ROOT", "T3_WS_INCORE", "VECS_CC3", "VECS_PER_ROOT", "WFN", "CACHELEVEL", "EOM_REFERENCE", "T_AMPS", "WABEI_LOWDISK", "WFN", "ABCD", "AO_BASIS", "CACHELEVEL", "DIIS", "JOBTYPE", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "NUM_AMPS_PRINT", "PROP_ALL", "PROP_ROOT", "PROP_SYM", "R_CONVERGENCE", "RESTART", "ROOTS_PER_IRREP", "SEKINO", "WFN", "ZETA", "ABCD", "ANALYZE", "CACHELEVEL", "DIIS", "GAUGE", "LINEAR", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "NUM_AMPS_PRINT", "OMEGA", "PROPERTY", "R_CONVERGENCE", "REFERENCE", "RESTART", "SEKINO", "WFN", "AO_BASIS", "CACHELEVEL", "DELETE_TEI", "REFERENCE", "RUN_CCTRANSORT", "SEMICANONICAL", "WFN", "CC_NUM_THREADS", "REFERENCE", "SEMICANONICAL", "WFN", "CFOUR_ABCDTYPE", "CFOUR_ACTIVE_ORBI", "CFOUR_ANH_ALGORITHM", "CFOUR_ANH_DERIVATIVES", "CFOUR_ANH_STEPSIZE", "CFOUR_ANH_SYMMETRY", "CFOUR_ANHARMONIC", "CFOUR_AO_LADDERS", "CFOUR_AV_SCF", "CFOUR_BASIS", "CFOUR_BRUCK_CONV", "CFOUR_BRUECKNER", "CFOUR_CACHE_RECS", "CFOUR_CALC_LEVEL", "CFOUR_CC_CONV", "CFOUR_CC_EXPORDER", "CFOUR_CC_EXTRAPOLATION", "CFOUR_CC_MAXCYC", "CFOUR_CC_PROGRAM", "CFOUR_CHARGE", "CFOUR_CIS_CONV", "CFOUR_CONTINUUM", "CFOUR_CONTRACTION", "CFOUR_CONVERGENCE", "CFOUR_COORDINATES", "CFOUR_CORE_ORBITALS", "CFOUR_CPHF_CONVER", "CFOUR_CPHF_MAXCYC", "CFOUR_CURVILINEAR", "CFOUR_DBOC", "CFOUR_DCT", "CFOUR_DERIV_LEVEL", "CFOUR_DIFF_TYPE", "CFOUR_DROPMO", "CFOUR_ECP", "CFOUR_EIGENVECTOR", "CFOUR_EL_ANHARM", "CFOUR_EOM_NONIT", "CFOUR_ESTATE_CONV", "CFOUR_ESTATE_MAXCYC", "CFOUR_ESTATE_PROP", "CFOUR_ESTATE_SYM", "CFOUR_ESTATE_TRANS", "CFOUR_EVAL_HESS", "CFOUR_EXCITATION", "CFOUR_EXCITE", "CFOUR_FC_FIELD", "CFOUR_FD_CALCTYPE", "CFOUR_FD_IRREPS", "CFOUR_FD_PROJECT", "CFOUR_FD_STEPSIZE", "CFOUR_FD_USEGROUP", "CFOUR_FILE_RECSIZ", "CFOUR_FILE_STRIPE", "CFOUR_FINITE_PERTURBATION", "CFOUR_FOCK", "CFOUR_FREQ_ALGORITHM", "CFOUR_FROZEN_CORE", "CFOUR_FROZEN_VIRT", "CFOUR_GAMMA_ABCD", "CFOUR_GENBAS_1", "CFOUR_GENBAS_2", "CFOUR_GENBAS_3", "CFOUR_GENBAS_4", "CFOUR_GEO_CONV", "CFOUR_GEO_MAXCYC", "CFOUR_GEO_MAXSTEP", "CFOUR_GEO_METHOD", "CFOUR_GIAO", "CFOUR_GRID", "CFOUR_GUESS", "CFOUR_HBAR", "CFOUR_HFSTABILITY", "CFOUR_INCORE", "CFOUR_INPUT_MRCC", "CFOUR_INTEGRALS", "CFOUR_JODA_PRINT", "CFOUR_LINEQ_CONV", "CFOUR_LINEQ_MAXCY", "CFOUR_LINEQ_TYPE", "CFOUR_LOCK_ORBOCC", "CFOUR_MAXSTEP", "CFOUR_MEM_UNIT", "CFOUR_MEMORY_SIZE", "CFOUR_METHOD", "CFOUR_MRCC", "CFOUR_MULTIPLICITY", "CFOUR_NACOUPLING", "CFOUR_NEGEVAL", "CFOUR_NEWNORM", "CFOUR_NONHF", "CFOUR_NTOP_TAMP", "CFOUR_OCCUPATION", "CFOUR_OMP_NUM_THREADS", "CFOUR_OPEN-SHELL", "CFOUR_OPT_MAXCYC", "CFOUR_ORBITALS", "CFOUR_PERT_ORB", "CFOUR_POINTS", "CFOUR_PRINT", "CFOUR_PROP_INTEGRAL", "CFOUR_PROPS", "CFOUR_QRHF_GENERAL", "CFOUR_QRHF_ORBITAL", "CFOUR_QRHFGUES", "CFOUR_RAMAN_INT", "CFOUR_RAMAN_ORB", "CFOUR_RDO", "CFOUR_REFERENCE", "CFOUR_RELATIVISTIC", "CFOUR_RELAX_DENS", "CFOUR_RES_RAMAN", "CFOUR_RESTART_CC", "CFOUR_ROT_EVEC", "CFOUR_SAVE_INTS", "CFOUR_SCALE_ON", "CFOUR_SCF_CONV", "CFOUR_SCF_DAMPING", "CFOUR_SCF_EXPORDER", "CFOUR_SCF_EXPSTART", "CFOUR_SCF_EXTRAPOLATION", "CFOUR_SCF_MAXCYC", "CFOUR_SD_FIELD", "CFOUR_SPHERICAL", "CFOUR_SPIN_FLIP", "CFOUR_SPIN_ORBIT", "CFOUR_SPIN_SCAL", "CFOUR_SPINROTATION", "CFOUR_SUBGROUP", "CFOUR_SYM_CHECK", "CFOUR_SYMMETRY", "CFOUR_T3_EXTRAPOL", "CFOUR_TAMP_SUM", "CFOUR_THERMOCHEMISTRY", "CFOUR_TRANS_INV", "CFOUR_TREAT_PERT", "CFOUR_UIJ_THRESHOLD", "CFOUR_UNITS", "CFOUR_UPDATE_HESSIAN", "CFOUR_VIBRATION", "CFOUR_VTRAN", "CFOUR_XFIELD", "CFOUR_XFORM_TOL", "CFOUR_YFIELD", "CFOUR_ZFIELD", "TRANSLATE_PSI4", "CPHF_MEM_SAFETY_FACTOR", "CPHF_TASKS", "DEBUG", "DF_BASIS_SCF", "EXPLICIT_HAMILTONIAN", "MODULE", "PRINT", "SCF_TYPE", "SOLVER_CONVERGENCE", "SOLVER_MAXITER", "SOLVER_N_GUESS", "SOLVER_PRECONDITION", "ALGORITHM", "AO_BASIS", "CACHELEVEL", "DAMPING_PERCENTAGE", "DCT_FUNCTIONAL", "DCT_GUESS", "DCT_TYPE", "DF_BASIS_DCT", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_START_CONVERGENCE", "E_CONVERGENCE", "ENERGY_LEVEL_SHIFT", "GUESS_R_CONVERGENCE", "INTS_TOLERANCE", "MAXITER", "ODC_GUESS", "OPDM", "ORBITAL_LEVEL_SHIFT", "QC_COUPLING", "QC_TYPE", "R_CONVERGENCE", "REFERENCE", "RELAX_GUESS_ORBITALS", "RESPONSE_ALGORITHM", "STABILITY_ADD_VECTORS", "STABILITY_AUGMENT_SPACE_TOL", "STABILITY_CHECK", "STABILITY_CONVERGENCE", "STABILITY_MAX_SPACE_SIZE", "STABILITY_N_EIGENVALUES", "STABILITY_N_GUESS_VECTORS", "THREE_PARTICLE", "TIKHONOW_OMEGA", "DDX_DIIS_MAX_VECS", "DDX_ETA", "DDX_FMM", "DDX_FMM_LOCAL_LMAX", "DDX_FMM_MULTIPOLE_LMAX", "DDX_INCORE", "DDX_LMAX", "DDX_LOGFILE", "DDX_MAXITER", "DDX_MODEL", "DDX_N_LEBEDEV", "DDX_RADII", "DDX_RADII_SCALING", "DDX_RADII_SET", "DDX_SHIFT", "DDX_SOLUTE_RADIAL_POINTS", "DDX_SOLUTE_SPHERICAL_POINTS", "DDX_SOLVATION_CONVERGENCE", "DDX_SOLVENT", "DDX_SOLVENT_EPSILON", "DDX_SOLVENT_EPSILON_OPTICAL", "DDX_SOLVENT_KAPPA", "A_RAS3_MAX", "AVG_STATES", "AVG_WEIGHTS", "B_RAS3_MAX", "BENDAZZOLI", "CALC_S_SQUARED", "CC", "CC_A_RAS3_MAX", "CC_B_RAS3_MAX", "CC_EX_LEVEL", "CC_FIX_EXTERNAL", "CC_FIX_EXTERNAL_MIN", "CC_MACRO", "CC_MIXED", "CC_RAS34_MAX", "CC_RAS3_MAX", "CC_RAS4_MAX", "CC_UPDATE_EPS", "CC_VAL_EX_LEVEL", "CC_VARIATIONAL", "CC_VECS_READ", "CC_VECS_WRITE", "CI_FILE_START", "CI_MAXITER", "CI_NUM_THREADS", "CIBLKS_PRINT", "COLLAPSE_SIZE", "DETCI_FREEZE_CORE", "DF_BASIS_MCSCF", "DIAG_METHOD", "DIIS", "DIIS_FREQ", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_START_ITER", "DIPMOM", "E_CONVERGENCE", "EX_ALLOW", "EX_LEVEL", "FCI", "FCI_STRINGS", "FILTER_GUESS", "FILTER_GUESS_DET1", "FILTER_GUESS_DET2", "FILTER_GUESS_SIGN", "FILTER_ZERO_DET", "FOLLOW_ROOT", "FOLLOW_VECTOR", "GUESS_VECTOR", "H0_BLOCK_COUPLING", "H0_BLOCK_COUPLING_SIZE", "H0_BLOCKSIZE", "H0_GUESS_SIZE", "HD_AVG", "HD_OTF", "ICORE", "ISTOP", "LSE", "LSE_COLLAPSE", "LSE_TOLERANCE", "MAX_NUM_VECS", "MCSCF_ALGORITHM", "MCSCF_CI_CLEANUP", "MCSCF_DIIS_ERROR_TYPE", "MCSCF_DIIS_FREQ", "MCSCF_DIIS_MAX_VECS", "MCSCF_DIIS_START", "MCSCF_DPD_CLEANUP", "MCSCF_E_CONVERGENCE", "MCSCF_GUESS", "MCSCF_MAX_ROT", "MCSCF_MAXITER", "MCSCF_R_CONVERGENCE", "MCSCF_ROTATE", "MCSCF_SO_START_E", "MCSCF_SO_START_GRAD", "MCSCF_TYPE", "MIXED", "MIXED4", "MPN", "MPN_ORDER_SAVE", "MPN_SCHMIDT", "MPN_WIGNER", "MS0", "NAT_ORBS", "NO_DFILE", "NUM_AMPS_PRINT", "NUM_DETS_PRINT", "NUM_INIT_VECS", "NUM_ROOTS", "OPDM", "PERTURB_MAGNITUDE", "PRECONDITIONER", "R4S", "R_CONVERGENCE", "RAS34_MAX", "RAS3_MAX", "RAS4_MAX", "REFERENCE", "REFERENCE_SYM", "REPL_OTF", "RESTART", "S", "SF_RESTRICT", "SIGMA_OVERLAP", "TDM", "TPDM", "UPDATE", "VAL_EX_LEVEL", "WFN", "DF_BASIS_EP2", "EP2_CONVERGENCE", "EP2_MAXITER", "EP2_NUM_EA", "EP2_NUM_IP", "EP2_ORBITALS", "BASIS", "DF_BASIS_MP2", "DF_INTS_IO", "DF_INTS_NUM_THREADS", "DFMP2_MEM_FACTOR", "DFMP2_P2_TOLERANCE", "DFMP2_P_TOLERANCE", "INTS_TOLERANCE", "MADMP2_SLEEP", "MP2_OS_SCALE", "MP2_SS_SCALE", "ONEPDM", "OPDM_RELAX", "CC_DIIS_MAX_VECS", "CC_DIIS_MIN_VECS", "CC_LAMBDA", "CC_MAXITER", "CHOLESKY", "CHOLESKY_TOLERANCE", "COMPUT_S2", "CUTOFF", "DO_DIIS", "DO_LEVEL_SHIFT", "DO_SCS", "DO_SOS", "E3_SCALE", "E_CONVERGENCE", "EKT_IP", "HESS_TYPE", "INTEGRAL_CUTOFF", "LEVEL_SHIFT", "LINEQ_SOLVER", "MAX_MOGRAD_CONVERGENCE", "MO_DIIS_NUM_VECS", "MO_MAXITER", "MO_STEP_MAX", "MOLDEN_WRITE", "MP2_AMP_TYPE", "MP2_OS_SCALE", "MP2_SOS_SCALE", "MP2_SOS_SCALE2", "MP2_SS_SCALE", "NAT_ORBS", "OCC_ORBS_PRINT", "OEPROP", "OO_SCALE", "OPT_METHOD", "ORB_OPT", "ORB_RESP_SOLVER", "ORTH_TYPE", "PCG_BETA_TYPE", "PCG_CONVERGENCE", "PCG_MAXITER", "PPL_TYPE", "QCHF", "R_CONVERGENCE", "READ_SCF_3INDEX", "REG_PARAM", "REGULARIZATION", "REMP_A", "RMS_MOGRAD_CONVERGENCE", "SCS_TYPE", "SOS_TYPE", "TRIPLES_IABC_TYPE", "WFN_TYPE", "DF_BASIS_MP2", "DLPNO_ALGORITHM", "DLPNO_LOCAL_ORBITALS", "DLPNO_MAXITER", "DOI_BASIS_TOLERANCE", "DOI_PRUNING_SCHEME", "DOI_RADIAL_POINTS", "DOI_SPHERICAL_POINTS", "E_CONVERGENCE", "F_CUT", "LOCAL_CONVERGENCE", "LOCAL_MAXITER", "PNO_CONVERGENCE", "R_CONVERGENCE", "S_CUT", "T_CUT_CLMO", "T_CUT_CPAO", "T_CUT_DO", "T_CUT_DO_IJ", "T_CUT_DO_PRE", "T_CUT_MKN", "T_CUT_PNO", "T_CUT_PRE", "DMRG_CASPT2_CALC", "DMRG_CASPT2_IMAG", "DMRG_CASPT2_IPEA", "DMRG_CASPT2_ORBS", "DMRG_DIIS", "DMRG_DIIS_WRITE", "DMRG_EXCITATION", "DMRG_IRREP", "DMRG_LOCAL_INIT", "DMRG_MOLDEN_WRITE", "DMRG_MPS_WRITE", "DMRG_MULTIPLICITY", "DMRG_OPDM_AO_PRINT", "DMRG_PRINT_CORR", "DMRG_SCF_ACTIVE_SPACE", "DMRG_SCF_DIIS_THR", "DMRG_SCF_GRAD_THR", "DMRG_SCF_MAX_ITER", "DMRG_SCF_STATE_AVG", "DMRG_SWEEP_DVDSON_RTOL", "DMRG_SWEEP_ENERGY_CONV", "DMRG_SWEEP_MAX_SWEEPS", "DMRG_SWEEP_NOISE_PREFAC", "DMRG_SWEEP_STATES", "DMRG_UNITARY_WRITE", "DERTYPE", "EFP_DISP", "EFP_DISP_DAMPING", "EFP_ELST", "EFP_ELST_DAMPING", "EFP_EXCH", "EFP_IND", "EFP_IND_DAMPING", "EFP_QM_ELST", "EFP_QM_IND", "PRINT", "QMEFP", "DISP_SIZE", "FD_PROJECT", "GRADIENT_WRITE", "HESSIAN_WRITE", "NORMAL_MODES_WRITE", "POINTS", "CPHF_R_CONVERGENCE", "CUBIC_BASIS_TOLERANCE", "CUBIC_BLOCK_MAX_POINTS", "CUBIC_GRID_OVERAGE", "CUBIC_GRID_SPACING", "FISAPT_CHARGE_COMPLETENESS", "FISAPT_CUBE_DENSMAT", "FISAPT_CUBE_LINKIBOS", "FISAPT_CUBE_LINKIHOS", "FISAPT_DO_FSAPT", "FISAPT_DO_FSAPT_DISP", "FISAPT_DO_PLOT", "FISAPT_EXCH_PARPERP", "FISAPT_FSAPT_EXCH_SCALE", "FISAPT_FSAPT_FILEPATH", "FISAPT_FSAPT_IND_RESPONSE", "FISAPT_FSAPT_IND_SCALE", "FISAPT_FSSAPT_FILEPATH", "FISAPT_LINK_ASSIGNMENT", "FISAPT_LINK_ORTHO", "FISAPT_LINK_SELECTION", "FISAPT_MANUAL_LINKS", "FISAPT_MEM_SAFETY_FACTOR", "FISAPT_PLOT_FILEPATH", "INTS_TOLERANCE", "LOCAL_CONVERGENCE", "LOCAL_IBO_CONDITION", "LOCAL_IBO_POWER", "LOCAL_IBO_STARS", "LOCAL_IBO_STARS_COMPLETENESS", "LOCAL_IBO_USE_STARS", "LOCAL_MAXITER", "LOCAL_USE_GHOSTS", "MAXITER", "MINAO_BASIS", "SSAPT0_SCALE", "ACTIVE_NAT_ORBS", "BRUECKNER_MAXITER", "CC_SCALE_OS", "CC_SCALE_SS", "CC_TIMINGS", "CEPA_LEVEL", "CEPA_NO_SINGLES", "CHOLESKY_TOLERANCE", "COMPUTE_MP4_TRIPLES", "COMPUTE_TRIPLES", "DF_BASIS_CC", "DFCC", "DIIS_MAX_VECS", "DIPMOM", "E_CONVERGENCE", "MAXITER", "MP2_SCALE_OS", "MP2_SCALE_SS", "NAT_ORBS", "OCC_PERCENTAGE", "OCC_TOLERANCE", "R_CONVERGENCE", "RUN_CCSD", "RUN_CEPA", "RUN_MP2", "RUN_MP3", "RUN_MP4", "SCS_CCSD", "SCS_CEPA", "SCS_MP2", "TRIPLES_LOW_MEMORY", "USE_DF_INTS", "GDMA_LIMIT", "GDMA_MULTIPOLE_UNITS", "GDMA_ORIGIN", "GDMA_RADIUS", "GDMA_SWITCH", "ACTIVE", "BASIS_RELATIVISTIC", "BENCH", "BRIANQC_ENABLE", "CC_TYPE", "CI_TYPE", "CUBEPROP_BASIS_FUNCTIONS", "CUBEPROP_FILEPATH", "CUBEPROP_ISOCONTOUR_THRESHOLD", "CUBEPROP_ORBITALS", "CUBEPROP_TASKS", "CUBIC_BASIS_TOLERANCE", "CUBIC_BLOCK_MAX_POINTS", "CUBIC_GRID_OVERAGE", "CUBIC_GRID_SPACING", "DDX", "DEBUG", "DERTYPE", "DF_BASIS_CC", "DIE_IF_NOT_CONVERGED", "DKH_ORDER", "DOCC", "EXTERNAL_POTENTIAL_SYMMETRY", "FREEZE_CORE", "FREEZE_CORE_POLICY", "FROZEN_DOCC", "FROZEN_UOCC", "INTEGRAL_PACKAGE", "LITERAL_CFOUR", "LS_THC_BASIS_TOLERANCE", "LS_THC_DF", "LS_THC_PRUNING_SCHEME", "LS_THC_RADIAL_POINTS", "LS_THC_S_EPSILON", "LS_THC_SPHERICAL_POINTS", "LS_THC_WEIGHTS_TOLERANCE", "MAT_NUM_COLUMN_PRINT", "MAX_RADIAL_MOMENT", "MBIS_D_CONVERGENCE", "MBIS_MAXITER", "MBIS_PRUNING_SCHEME", "MBIS_RADIAL_POINTS", "MBIS_SPHERICAL_POINTS", "MOLDEN_WITH_VIRTUAL", "MP2_TYPE", "MP_TYPE", "NUM_FROZEN_DOCC", "NUM_FROZEN_UOCC", "PARENT_SYMMETRY", "PCM", "PE", "PRINT", "PRINT_NOONS", "PROPERTIES", "PROPERTIES_ORIGIN", "PUREAM", "QC_MODULE", "RAS1", "RAS2", "RAS3", "RAS4", "RELATIVISTIC", "RESTRICTED_DOCC", "RESTRICTED_UOCC", "SCF_TYPE", "SCREENING", "SOCC", "WFN", "WRITER_FILE_LABEL", "CANONICALIZE_ACTIVE_FAVG", "CANONICALIZE_INACTIVE_FAVG", "CI_DIIS", "D_CONVERGENCE", "DIIS", "DIIS_MAX_VECS", "DOCC", "E_CONVERGENCE", "FAVG", "FAVG_START", "FOLLOW_ROOT", "FORCE_TWOCON", "INTERNAL_ROTATIONS", "LEVEL_SHIFT", "MAXITER", "MO_READ", "REFERENCE", "ROTATE_MO_ANGLE", "ROTATE_MO_IRREP", "ROTATE_MO_P", "ROTATE_MO_Q", "SOCC", "TURN_ON_ACTV", "WFN_SYM", "BASIS", "OMEGA_ERF", "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", "E_CONVERGENCE", "INTS_TOLERANCE", "MRCC_LEVEL", "MRCC_METHOD", "MRCC_NUM_DOUBLET_ROOTS", "MRCC_NUM_SINGLET_ROOTS", "MRCC_NUM_TRIPLET_ROOTS", "MRCC_OMP_NUM_THREADS", "MRCC_RESTART", "CACHELEVEL", "CC_MAXITER", "CCL_ENERGY", "CEPA_OS_SCALE", "CEPA_SOS_SCALE", "CEPA_SS_SCALE", "CEPA_TYPE", "CUTOFF", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DO_DIIS", "DO_LEVEL_SHIFT", "DO_SCS", "DO_SOS", "E3_SCALE", "E_CONVERGENCE", "EA_POLES", "EKT_EA", "EKT_IP", "EP_EA_POLES", "EP_IP_POLES", "EP_MAXITER", "IP_POLES", "LEVEL_SHIFT", "MAX_MOGRAD_CONVERGENCE", "MO_MAXITER", "MO_READ", "MO_STEP_MAX", "MO_WRITE", "MOGRAD_DAMPING", "MP2_OS_SCALE", "MP2_SOS_SCALE", "MP2_SOS_SCALE2", "MP2_SS_SCALE", "NAT_ORBS", "OCC_ORBS_PRINT", "OEPROP", "OPT_METHOD", "ORB_OPT", "ORB_RESP_SOLVER", "ORTH_TYPE", "OS_SCALE", "PCG_BETA_TYPE", "PCG_CONVERGENCE", "PCG_MAXITER", "R_CONVERGENCE", "RELAXED", "REMP_A", "RMS_MOGRAD_CONVERGENCE", "SCS_TYPE", "SOS_TYPE", "SPIN_SCALE_TYPE", "SS_SCALE", "SYMMETRIZE", "TPDM_ABCD_TYPE", "WFN_TYPE", "ADD_AUXILIARY_BONDS", "AUXILIARY_BOND_FACTOR", "CART_HESS_READ", "CARTESIAN_SYM_TOLERANCE", "CONSECUTIVE_BACKSTEPS", "COVALENT_CONNECT", "CUSTOM_COORDS", "DYNAMIC_LEVEL", "ENSURE_BT_CONVERGENCE", "EXT_FORCE_BEND", "EXT_FORCE_CARTESIAN", "EXT_FORCE_DIHEDRAL", "EXT_FORCE_DISTANCE", "EXT_FORCE_OOFP", "FLEXIBLE_G_CONVERGENCE", "FRAG_MODE", "FRAG_REF_ATOMS", "FREEZE_ALL_DIHEDRALS", "FREEZE_INTERFRAG", "FREEZE_INTRAFRAG", "FROZEN_BEND", "FROZEN_CARTESIAN", "FROZEN_DIHEDRAL", "FROZEN_DISTANCE", "FROZEN_OOFP", "FULL_HESS_EVERY", "G_CONVERGENCE", "GEOM_MAXITER", "H_BOND_CONNECT", "H_GUESS_EVERY", "H_UPDATE_DEN_TOL", "HESS_UPDATE", "HESS_UPDATE_LIMIT", "HESS_UPDATE_LIMIT_MAX", "HESS_UPDATE_LIMIT_SCALE", "HESS_UPDATE_USE_LAST", "INTCOS_GENERATE_EXIT", "INTERFRAG_COLLINEAR_TOL", "INTERFRAG_COORDS", "INTERFRAG_DIST_INV", "INTERFRAG_HESS", "INTERFRAG_MODE", "INTERFRAG_STEP_LIMIT", "INTERFRAGMENT_CONNECT", "INTRAFRAG_HESS", "INTRAFRAG_STEP_LIMIT", "INTRAFRAG_STEP_LIMIT_MAX", "INTRAFRAG_STEP_LIMIT_MIN", "IRC_DIRECTION", "IRC_POINTS", "IRC_STEP_SIZE", "MAX_DISP_G_CONVERGENCE", "MAX_ENERGY_G_CONVERGENCE", "MAX_FORCE_G_CONVERGENCE", "OPT_COORDINATES", "OPT_RESTART", "OPT_TYPE", "PRINT_OPT_PARAMS", "PRINT_TRAJECTORY_XYZ_FILE", "RANGED_BEND", "RANGED_DIHEDRAL", "RANGED_DISTANCE", "RANGED_OOFP", "RFO_FOLLOW_ROOT", "RFO_NORMALIZATION_MAX", "RFO_ROOT", "RMS_DISP_G_CONVERGENCE", "RMS_FORCE_G_CONVERGENCE", "RSRFO_ALPHA_MAX", "SAVE_OPTIMIZATION", "STEP_TYPE", "TEST_B", "TEST_DERIVATIVE_B", "UNFREEZE_DIHEDRALS", "WRITE_OPT_HISTORY", "WRITE_OPT_RESULT", "WRITE_TRAJECTORY", "PCM_CC_TYPE", "PCM_SCF_TYPE", "PCMSOLVER_PARSED_FNAME", "BORDER", "BORDER_N_REDIST", "BORDER_REDIST_ORDER", "BORDER_REDIST_POL", "BORDER_RMIN", "BORDER_RMIN_UNIT", "BORDER_TYPE", "DAMP_INDUCED", "DAMP_MULTIPOLE", "DAMPING_FACTOR_INDUCED", "DAMPING_FACTOR_MULTIPOLE", "INDUCED_CONVERGENCE", "ISOTROPIC_POL", "MAXITER", "PE_ECP", "POTFILE", "SUMMATION_FIELDS", "TREE_EXPANSION_ORDER", "TREE_THETA", "CC_NUM_THREADS", "CORR_ANSATZ", "CORR_CCSD_T", "CORR_CHARGE", "CORR_MULTP", "CORR_WFN", "COUPLING", "COUPLING_TERMS", "DAMPING_PERCENTAGE", "DIAGONAL_CCSD_T", "DIAGONALIZE_HEFF", "DIIS_MAX_VECS", "DIIS_START", "E_CONVERGENCE", "FAVG_CCSD_T", "FOLLOW_ROOT", "HEFF4", "HEFF_PRINT", "LOCK_SINGLET", "MAXITER", "MP2_CCSD_METHOD", "MP2_GUESS", "NO_SINGLES", "OFFDIAGONAL_CCSD_T", "PERTURB_CBS", "PERTURB_CBS_COUPLING", "PT_ENERGY", "R_CONVERGENCE", "SMALL_CUTOFF", "TIKHONOW_MAX", "TIKHONOW_OMEGA", "TIKHONOW_TRIPLES", "TRIPLES_ALGORITHM", "TRIPLES_DIIS", "USE_SPIN_SYM", "USE_SPIN_SYMMETRY", "WFN_SYM", "ZERO_INTERNAL_AMPS", "AIO_CPHF", "AIO_DF_INTS", "BASIS", "CCD_E_CONVERGENCE", "CCD_MAXITER", "CCD_T_CONVERGENCE", "COUPLED_INDUCTION", "CPHF_R_CONVERGENCE", "DENOMINATOR_ALGORITHM", "DENOMINATOR_DELTA", "DF_BASIS_ELST", "DF_BASIS_SAPT", "DO_CCD_DISP", "DO_DISP_EXCH_SINF", "DO_IND30_EXCH_SINF", "DO_IND_EXCH_SINF", "DO_MBPT_DISP", "DO_THIRD_ORDER", "EXCH_SCALE_ALPHA", "FREEZE_CORE", "INTS_TOLERANCE", "MAX_CCD_DIISVECS", "MAXITER", "MIN_CCD_DIISVECS", "NAT_ORBS_T2", "NAT_ORBS_T3", "NAT_ORBS_V4", "OCC_TOLERANCE", "PRINT", "SAPT0_E10", "SAPT0_E20DISP", "SAPT0_E20IND", "SAPT_DFT_DO_DHF", "SAPT_DFT_DO_HYBRID", "SAPT_DFT_EXCH_DISP_FIXED_SCALE", "SAPT_DFT_EXCH_DISP_SCALE_SCHEME", "SAPT_DFT_FUNCTIONAL", "SAPT_DFT_GRAC_DETERMINATION", "SAPT_DFT_GRAC_SHIFT_A", "SAPT_DFT_GRAC_SHIFT_B", "SAPT_DFT_MP2_DISP_ALG", "SAPT_FDDS_DISP_LEG_LAMBDA", "SAPT_FDDS_DISP_NUM_POINTS", "SAPT_FDDS_V2_RHO_CUTOFF", "SAPT_LEVEL", "SAPT_MEM_CHECK", "SAPT_MEM_FACTOR", "SAPT_MEM_SAFETY", "SAPT_QUIET", "BASIS", "BASIS_GUESS", "CHOLESKY_TOLERANCE", "COSX_BASIS_TOLERANCE", "COSX_DENSITY_TOLERANCE", "COSX_INTS_TOLERANCE", "COSX_MAXITER_FINAL", "COSX_OVERLAP_FITTING", "COSX_PRUNING_SCHEME", "COSX_RADIAL_POINTS_FINAL", "COSX_RADIAL_POINTS_INITIAL", "COSX_SPHERICAL_POINTS_FINAL", "COSX_SPHERICAL_POINTS_INITIAL", "D_CONVERGENCE", "DAMPING_CONVERGENCE", "DAMPING_PERCENTAGE", "DF_BASIS_GUESS", "DF_BASIS_SAD", "DF_BASIS_SCF", "DF_BUMP_R0", "DF_BUMP_R1", "DF_DOMAINS", "DF_FITTING_CONDITION", "DF_INTS_IO", "DF_INTS_NUM_THREADS", "DF_METRIC", "DF_SCF_GUESS", "DF_THETA", "DFT_ALPHA", "DFT_ALPHA_C", "DFT_BASIS_TOLERANCE", "DFT_BLOCK_MAX_POINTS", "DFT_BLOCK_MAX_RADIUS", "DFT_BLOCK_MIN_POINTS", "DFT_BLOCK_SCHEME", "DFT_BS_RADIUS_ALPHA", "DFT_DENSITY_TOLERANCE", "DFT_DISPERSION_PARAMETERS", "DFT_GRAC_ALPHA", "DFT_GRAC_BETA", "DFT_GRAC_C_FUNC", "DFT_GRAC_SHIFT", "DFT_GRAC_X_FUNC", "DFT_GRID_NAME", "DFT_NUCLEAR_SCHEME", "DFT_OMEGA", "DFT_OMEGA_C", "DFT_PRUNING_ALPHA", "DFT_PRUNING_SCHEME", "DFT_RADIAL_POINTS", "DFT_RADIAL_SCHEME", "DFT_REMOVE_DISTANT_POINTS", "DFT_SPHERICAL_POINTS", "DFT_SPHERICAL_SCHEME", "DFT_V2_RHO_CUTOFF", "DFT_VV10_B", "DFT_VV10_C", "DFT_VV10_POSTSCF", "DFT_VV10_RADIAL_POINTS", "DFT_VV10_RHO_CUTOFF", "DFT_VV10_SPHERICAL_POINTS", "DFT_WEIGHTS_TOLERANCE", "DIIS", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_RMS_ERROR", "DIIS_START", "DISTRIBUTED_MATRIX", "E_CONVERGENCE", "EXTERN", "FAIL_ON_MAXITER", "FOLLOW_STEP_INCREMENT", "FOLLOW_STEP_SCALE", "FRAC_DIIS", "FRAC_LOAD", "FRAC_OCC", "FRAC_RENORMALIZE", "FRAC_START", "FRAC_VAL", "GUESS", "GUESS_MIX", "GUESS_PERSIST", "INCFOCK", "INCFOCK_CONVERGENCE", "INCFOCK_FULL_FOCK_EVERY", "INTS_TOLERANCE", "LEVEL_SHIFT", "LEVEL_SHIFT_CUTOFF", "LINK_INTS_TOLERANCE", "LOCAL_CONVERGENCE", "LOCAL_MAXITER", "MAX_ATTEMPTS", "MAX_MEM_BUF", "MAXITER", "MOLDEN_WRITE", "MOM_OCC", "MOM_START", "MOM_VIR", "NL_DISPERSION_PARAMETERS", "ONEPOT_GRID_READ", "ORBITALS_WRITE", "PARALLEL", "PERTURB_DIPOLE", "PERTURB_H", "PERTURB_MAGNITUDE", "PERTURB_WITH", "PHI_POINTS", "PK_ALL_NONSYM", "PK_MAX_BUCKETS", "PRINT_BASIS", "PRINT_MOS", "PROCESS_GRID", "QCHF", "R_POINTS", "RADIUS", "REFERENCE", "S_CHOLESKY_TOLERANCE", "S_ORTHOGONALIZATION", "S_TOLERANCE", "SAD_CHOL_TOLERANCE", "SAD_D_CONVERGENCE", "SAD_E_CONVERGENCE", "SAD_FRAC_OCC", "SAD_MAXITER", "SAD_PRINT", "SAD_SCF_TYPE", "SAD_SPIN_AVERAGE", "SAPGAU_BASIS", "SAPT", "SAVE_JK", "SAVE_UHF_NOS", "SCF_INITIAL_ACCELERATOR", "SCF_INITIAL_FINISH_DIIS_TRANSITION", "SCF_INITIAL_START_DIIS_TRANSITION", "SCF_MEM_SAFETY_FACTOR", "SCF_PROPERTIES", "SCF_SUBTYPE", "SNLINK_BASIS_TOLERANCE", "SNLINK_DENSITY_TOLERANCE", "SNLINK_FORCE_CARTESIAN", "SNLINK_GPU_MEM", "SNLINK_GRID_BATCH_SIZE", "SNLINK_INTEGRATOR_KERNEL", "SNLINK_INTS_TOLERANCE", "SNLINK_LOAD_BALANCER_KERNEL", "SNLINK_LWD_KERNEL", "SNLINK_MOL_WEIGHTS_KERNEL", "SNLINK_PRUNING_SCHEME", "SNLINK_RADIAL_POINTS", "SNLINK_RADIAL_SCHEME", "SNLINK_REDUCTION_KERNEL", "SNLINK_SPHERICAL_POINTS", "SNLINK_USE_DEBUG_GRID", "SNLINK_USE_GPU", "SOLVER_CONVERGENCE", "SOLVER_MAXITER", "SOLVER_N_GUESS", "SOLVER_N_ROOT", "SOLVER_ROOTS_PER_IRREP", "SOSCF", "SOSCF_CONV", "SOSCF_MAX_ITER", "SOSCF_MIN_ITER", "SOSCF_PRINT", "SOSCF_START_CONVERGENCE", "STABILITY_ANALYSIS", "TDSCF_COEFF_CUTOFF", "TDSCF_GUESS", "TDSCF_MAXITER", "TDSCF_PRINT", "TDSCF_R_CONVERGENCE", "TDSCF_STATES", "TDSCF_TDA", "TDSCF_TDM_PRINT", "TDSCF_TRIPLETS", "THETA_POINTS", "THICKNESS", "TILE_SZ", "UHF_NOONS", "WCOMBINE", "WFN", "P", "ROTATIONAL_SYMMETRY_NUMBER", "T", "ADC", "CCENERGY", "CFOUR", "DCT", "DDX", "DETCI", "DFMP2", "DFOCC", "DLPNO", "DMRG", "EFP", "FISAPT", "FNOCC", "GDMA", "MCSCF", "MRCC", "OCC", "OEPROP", "PCM", "PE", "PSIMRCC", "SAPT", "SCF", "THERMO", "HBC6", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "<no title>", "Keywords by Alpha", "Keywords by Module", "Physical Constants", "<no title>", "PSIOH Intermediate Files", "PSI Variables by Module", "BRIANQC", "CFOUR", "CHEMPS2", "COOKBOOK", "<no title>", "DFTD3", "DFTD4", "DKH", "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 & Run FAQ", "Obtaining PSI4", "Compiling and Installing from Source", "Capabilities and Alternate Implementations", "Complete Basis Set", "<no title>", "CC: Coupled Cluster Theory", "Interface to CFOUR by J. Stanton & J. Gauss", "<no title>", "<no title>", "Interface to CheMPS2 by S. Wouters", "Code style conventions", "Conda Binary Distribution", "Interface to CPPE by M. Scheurer", "Generation of Cube Files \u2014 cubeprop()", "Customization: Adding Simple Extensions", "Database \u2014 database()", "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 PSI4 Users\u2019 and Programmers\u2019 Manual", "Interface to LibECPInt by R. Shaw", "Single-Point Energy \u2014 energy()", "Installation and Runtime Configuration", "External API Objects", "Interface to programs through FCHK files \u2014 fchk()", "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 frequency() and hessian()", "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 gdma()", "PSI Variables by Alpha", "PSI4: Open-Source Quantum Chemistry", "A PSI4 Tutorial", "Function Intercalls", "Interfaces: Enhancing PSI4 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 molden()", "Interface to MRCC by M. K\u00e1llay", "<no title>", "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 oeprop()", "Geometry Optimization \u2014 optimize() and gradient()", "LibOptions: globals, locals, has_changed and all that", "Geometry Optimization", "Interface to PCMSolver by R. Di Remigio", "PEP1: Proposing PsiPEP for PSI4", "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 PSI4", "Community Code of Conduct", "Programming with the Core Libraries", "Debugging and Profiling", "Programmers FAQ", "Integrating New Features into PSI4", "Where to Get Help", "Integrals in PSI4", "Introduction to Programming in PSI4", "Adding New Code to PSI4", "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", "PSI4 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 PSI4", "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 PSI4 as an Executable"], "titleterms": {"": [884, 1210, 1735, 1738, 1746, 1759, 1774, 1785, 1837], "0": 1821, "1": [1733, 1770, 1838], "2": 1788, "2nd": 1756, "3": 1788, "3rc1": 1788, "4": [1694, 1695, 1696, 1697, 1699, 1700, 1701, 1702, 1706, 1707, 1708, 1731, 1732, 1733, 1735, 1736, 1737, 1738, 1739, 1742, 1743, 1746, 1748, 1758, 1764, 1777, 1778, 1780, 1781, 1797, 1799, 1802, 1804, 1810, 1814, 1815, 1816, 1817, 1818, 1819, 1824, 1825, 1827, 1830, 1833, 1838, 1844], "8": 1788, "82": [1694, 1695, 1696, 1697, 1699, 1700, 1701, 1702, 1706, 1707, 1708, 1731, 1732, 1733, 1735, 1736, 1737, 1739, 1742, 1743, 1746, 1748, 1758, 1764, 1777, 1778, 1780, 1781, 1797, 1799, 1802, 1804, 1810, 1814, 1815, 1816, 1817, 1818, 1819, 1824, 1825, 1827, 1830, 1833, 1838, 1844], "9": 1738, "A": 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[1199, "abcd"], [1200, "abcd"], [1202, "abcd"], [1203, "abcd"]], "ACENES": [[1692, "acenes"], [1752, "acenes"]], "ACTIVE": [[1102, null], [1221, "active"]], "ACTIVE_NAT_ORBS": [[1065, null], [1219, "active-nat-orbs"]], "ADC": [[1197, null], [1668, null]], "ADC capabilities of Psi4": [[0, "id8"]], "ADC: Ab Initio Polarization Propagator": [[0, null]], "ADD_AUXILIARY_BONDS": [[1226, "add-auxiliary-bonds"], [1298, null]], "AIO_CPHF": [[1230, "aio-cphf"], [1435, null], [1837, "aio-cphf"]], "AIO_DF_INTS": [[1230, "aio-df-ints"], [1436, null], [1837, "aio-df-ints"]], "ALGORITHM": [[726, null], [1208, "algorithm"]], "ANALYZE": [[429, null], [536, null], [1199, "analyze"], [1203, "analyze"]], "AOShellCombinationsIterator": [[3, null]], "AO_BASIS": [[411, null], [430, null], [513, null], [557, null], [727, null], [1198, "ao-basis"], [1199, "ao-basis"], [1202, "ao-basis"], [1204, "ao-basis"], [1208, "ao-basis"]], "API": [[1740, "api"], [1772, "api"], [1794, "api"]], "AUXILIARY_BOND_FACTOR": [[1226, "auxiliary-bond-factor"], [1299, null]], "AVG_STATES": [[783, null], [1210, "avg-states"]], "AVG_WEIGHTS": [[784, null], [1210, "avg-weights"]], "A_RAS3_MAX": [[782, null], [1210, "a-ras3-max"]], "Accessing integrals": [[1817, "accessing-integrals"]], "Adding Add-Ons": [[1785, null]], "Adding Methods to Driver": [[1809, null]], "Adding New Code to PSI4": [[1819, null]], "Adding PSIthon Test Cases": [[2, "adding-psithon-test-cases"]], "Adding Point Charges to F/I-SAPT Computations": [[1770, "adding-point-charges-to-f-i-sapt-computations"]], "Adding PsiAPI Test Cases": [[2, "adding-psiapi-test-cases"]], "Additional Notes": [[1770, "additional-notes"]], "Advanced DFOCC Keywords": [[1798, "advanced-dfocc-keywords"]], "Advanced FNOCC Keywords": [[1771, "advanced-fnocc-keywords"]], "Advanced Functional Use and Manipulation": [[1757, "advanced-functional-use-and-manipulation"]], "Advanced I-SAPT Keywords for SAOn/SIAOn Partitionings": [[1770, 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[[1788, "anticipate-next-release"]], "Appendices": [[400, null]], "Arbitrary Order Coupled-Cluster Theory": [[1755, "arbitrary-order-coupled-cluster-theory"]], "Arbitrary Order Perturbation Theory": [[1755, "arbitrary-order-perturbation-theory"]], "Array to Matrix": [[1797, "array-to-matrix"]], "Assemble postrelease changes": [[1788, "assemble-postrelease-changes"]], "AtomicComputer": [[265, null]], "Auxiliary Basis Sets": [[1732, null]], "Auxiliary basis set defaults in PSI4": [[1694, null], [1732, "id1"]], "Auxiliary files in PSI4": [[1708, "id1"]], "Available ADC methods": [[0, "available-adc-methods"]], "Available Databases": [[1752, "available-databases"]], "Avoiding the need to modify Psi4, using plugins": [[1824, "avoiding-the-need-to-modify-psi4-using-plugins"]], "BAKERJCC93": [[1692, "bakerjcc93"], [1752, "bakerjcc93"]], "BAKERJCC96": [[1692, "bakerjcc96"], [1752, "bakerjcc96"]], "BASIC": [[1692, "basic"], [1752, "basic"]], "BASIS": [[898, null], [1195, null], [1212, "basis"], 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Symmetry": [[1838, "broken-symmetry"]], "Buffer address": [[1817, "buffer-address"]], "Build & Run FAQ": [[1736, null]], "Build Conda ecosystem stack": [[1788, "build-conda-ecosystem-stack"]], "Build Docker images": [[1788, "build-docker-images"]], "Build Psi4conda set": [[1788, "build-psi4conda-set"]], "Build extra Conda packages for Psi4 channel": [[1788, "build-extra-conda-packages-for-psi4-channel"]], "Building PSI4 with BrianQC": [[1735, "building-psifour-with-brianqc"]], "Building BrianQC\u2019s user-built components": [[1735, "building-brianqc-s-user-built-components"]], "Built-In Basis Sets": [[1730, "built-in-basis-sets"]], "C++ Style": [[1821, null]], "C++ Style in PSI4": [[1814, "c-style-in-psifour"]], "CACHELEVEL": [[412, null], [433, null], [466, null], [507, null], [514, null], [537, null], [558, null], [728, null], [1198, "cachelevel"], [1199, "cachelevel"], [1200, "cachelevel"], [1201, "cachelevel"], [1202, "cachelevel"], [1203, "cachelevel"], [1204, "cachelevel"], 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"COUPLING": [[1229, "coupling"], [1403, null]], "COUPLING_TERMS": [[1229, "coupling-terms"], [1404, null]], "COVALENT_CONNECT": [[1226, "covalent-connect"], [1303, null]], "CPHF": [[1207, null]], "CPHF_MEM_SAFETY_FACTOR": [[714, null], [1207, "cphf-mem-safety-factor"]], "CPHF_R_CONVERGENCE": [[1029, null], [1218, "cphf-r-convergence"], [1230, "cphf-r-convergence"], [1442, null], [1837, "cphf-r-convergence"]], "CPHF_TASKS": [[715, null], [1207, "cphf-tasks"]], "CTest and pytest, PSIthon and PsiAPI": [[2, "ctest-and-pytest-psithon-and-psiapi"]], "CUBEPROP_BASIS_FUNCTIONS": [[1108, null], [1221, "cubeprop-basis-functions"], [1750, "cubeprop-basis-functions"]], "CUBEPROP_FILEPATH": [[1109, null], [1221, "cubeprop-filepath"], [1750, "cubeprop-filepath"]], "CUBEPROP_ISOCONTOUR_THRESHOLD": [[1110, null], [1221, "cubeprop-isocontour-threshold"]], "CUBEPROP_ORBITALS": [[1111, null], [1221, "cubeprop-orbitals"], [1750, "cubeprop-orbitals"]], "CUBEPROP_TASKS": [[1112, null], [1221, 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Implementations": [[1739, null]], "Capabilities of PSI4, 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.": [[1739, "id18"]], "CdSalc": [[15, null]], "CdSalcList": [[16, null]], "Cfour for PSI4 Users": [[1743, "cfour-for-psifour-users"]], "Changes to External Potential Engines": [[1817, "changes-to-external-potential-engines"]], "CharacterTable": [[17, null]], "Charge-Transfer in SAPT": [[1837, "charge-transfer-in-sapt"]], "Citing PSI4": [[1781, "citing-psifour"]], "Class Inheritance Diagram": [[1827, "class-inheritance-diagram"], [1827, "id3"], [1827, "id6"]], "Classes": [[1827, "classes"], [1827, "id2"], [1827, "id5"]], "Clone from GitHub Repository": [[1737, "clone-from-github-repository"]], "Code style conventions": [[1747, null]], "Collect documentation snapshot": [[1788, "collect-documentation-snapshot"]], "Collect new authors": [[1788, "collect-new-authors"]], "Command Line Options": [[1767, "command-line-options"]], "Comments": [[1804, "comments"]], "Community Code of Conduct": [[1811, null]], "Comparison Functions": [[2, "comparison-functions"]], "Compiling and Installing from Source": [[1738, null]], "Complete Basis Set": [[1740, null]], "Completely new methods": [[1823, "completely-new-methods"]], "CompositeJK": [[18, null]], "Computations with Mid-bonds": [[1837, "computations-with-mid-bonds"]], "Conda Binary Distribution": [[1748, null]], "Conda Binary Package": [[1737, "conda-binary-package"]], "Configuration Interaction (CI)": [[1781, "configuration-interaction-ci"]], "Configuring and Installing PSI4 via Binary": [[1736, "configuring-and-installing-psifour-via-binary"]], "Configuring, Building, and Installing PSI4 via Source": [[1736, "configuring-building-and-installing-psifour-via-source"]], "Constrained Optimizations": [[1802, "constrained-optimizations"]], "Contents:": [[1777, null]], "Conventional (Non-OO) Coupled-Cluster and M\u00f8ller\u2013Plesset Perturbation Theories": [[1798, "conventional-non-oo-coupled-cluster-and-mollerplesset-perturbation-theories"]], "Convergence Control": [[1226, "convergence-control"]], "Convergence Control/Stabilization": [[1231, "convergence-control-stabilization"]], "Convergence Criteria": [[1802, "convergence-criteria"]], "Convergence Problems": [[1798, "convergence-problems"]], "Convergence Stabilization": [[1838, "convergence-stabilization"]], "Convergence and Algorithm Defaults": [[1838, "convergence-and-algorithm-defaults"]], "ConvergenceError": [[266, null]], "Coordinates": [[1833, "coordinates"]], "CorrelationFactor": [[19, null]], "CorrelationTable": [[20, null]], "Coupled Cluster (CC)": [[1781, "coupled-cluster-cc"]], "Coupled electron pair approximation": [[1771, "coupled-electron-pair-approximation"]], "Creating New Plugins": [[1808, null]], "Creating a Database": [[1835, null]], "Creating a New Plugin": [[1808, "creating-a-new-plugin"]], "Creating a New Plugin Using a Conda Pre-compiled Binary": [[1808, "creating-a-new-plugin-using-a-conda-pre-compiled-binary"]], "Cube File Visualization with PyMol": [[1770, "cube-file-visualization-with-pymol"]], "CubeProperties": [[21, null]], "Cubeprop Tasks": [[1750, "cubeprop-tasks"]], "Current coupled cluster capabilities of PSI4": [[1742, "id14"]], "Current one-electron property capabilities of PSI4": [[1799, "id2"]], "Customization: Adding Simple Extensions": [[1751, null]], "DAMPING_CONVERGENCE": [[1231, "damping-convergence"], [1498, null]], "DAMPING_FACTOR_INDUCED": [[1228, "damping-factor-induced"], [1387, null]], "DAMPING_FACTOR_MULTIPOLE": [[1228, "damping-factor-multipole"], [1388, null]], "DAMPING_PERCENTAGE": [[729, null], [1208, "damping-percentage"], [1229, "damping-percentage"], [1231, "damping-percentage"], [1405, null], [1499, null]], "DAMP_INDUCED": [[1228, "damp-induced"], [1385, null]], "DAMP_MULTIPOLE": [[1228, "damp-multipole"], [1386, null]], "DASUM": [[22, null]], "DAXPY": [[23, null]], "DCOPY": [[24, null]], "DCT": [[1208, null], [1671, null]], "DCT: Density Cumulant Theory": [[1753, null]], "DCT_FUNCTIONAL": [[730, null], [1208, "dct-functional"]], "DCT_GUESS": [[731, null], [1208, "dct-guess"]], "DCT_TYPE": [[732, null], [1208, "dct-type"]], "DDOT": [[25, null]], "DDX": [[1117, null], [1209, null], [1221, "ddx"], [1672, null], [1754, "ddx"]], "DDX_DIIS_MAX_VECS": [[760, null], [1209, "ddx-diis-max-vecs"], [1754, "ddx-diis-max-vecs"]], "DDX_ETA": [[761, null], [1209, "ddx-eta"], [1754, "ddx-eta"]], "DDX_FMM": [[762, null], [1209, "ddx-fmm"], [1754, "ddx-fmm"]], "DDX_FMM_LOCAL_LMAX": [[763, null], [1209, "ddx-fmm-local-lmax"], [1754, "ddx-fmm-local-lmax"]], "DDX_FMM_MULTIPOLE_LMAX": [[764, null], [1209, "ddx-fmm-multipole-lmax"], [1754, "ddx-fmm-multipole-lmax"]], "DDX_INCORE": [[765, null], [1209, "ddx-incore"], [1754, "ddx-incore"]], "DDX_LMAX": [[766, null], [1209, "ddx-lmax"], [1754, "ddx-lmax"]], "DDX_LOGFILE": [[767, null], [1209, "ddx-logfile"], [1754, "ddx-logfile"]], "DDX_MAXITER": [[768, null], [1209, "ddx-maxiter"], [1754, "ddx-maxiter"]], "DDX_MODEL": [[769, null], [1209, "ddx-model"], [1754, "ddx-model"]], "DDX_N_LEBEDEV": [[770, null], [1209, "ddx-n-lebedev"], [1754, "ddx-n-lebedev"]], "DDX_RADII": [[771, null], [1209, "ddx-radii"], [1754, "ddx-radii"]], "DDX_RADII_SCALING": [[772, null], [1209, "ddx-radii-scaling"], [1754, "ddx-radii-scaling"]], "DDX_RADII_SET": [[773, null], [1209, "ddx-radii-set"], [1754, "ddx-radii-set"]], "DDX_SHIFT": [[774, null], [1209, "ddx-shift"], [1754, "ddx-shift"]], "DDX_SOLUTE_RADIAL_POINTS": [[775, null], [1209, "ddx-solute-radial-points"], [1754, "ddx-solute-radial-points"]], "DDX_SOLUTE_SPHERICAL_POINTS": [[776, null], [1209, "ddx-solute-spherical-points"], [1754, "ddx-solute-spherical-points"]], "DDX_SOLVATION_CONVERGENCE": [[777, null], [1209, "ddx-solvation-convergence"], [1754, "ddx-solvation-convergence"]], "DDX_SOLVENT": [[778, null], [1209, "ddx-solvent"], [1754, "ddx-solvent"]], "DDX_SOLVENT_EPSILON": [[779, null], [1209, "ddx-solvent-epsilon"], [1754, "ddx-solvent-epsilon"]], "DDX_SOLVENT_EPSILON_OPTICAL": [[780, null], [1209, "ddx-solvent-epsilon-optical"]], "DDX_SOLVENT_KAPPA": [[781, null], [1209, "ddx-solvent-kappa"], [1754, "ddx-solvent-kappa"]], "DEBUG": [[413, null], [716, null], [1118, null], [1198, "debug"], [1207, "debug"], [1221, "debug"], [1837, "debug"], [1837, "id27"]], "DELETE_TEI": [[559, null], [1204, "delete-tei"]], "DENOMINATOR_ALGORITHM": [[1230, "denominator-algorithm"], [1443, null], [1837, "denominator-algorithm"]], "DENOMINATOR_DELTA": [[1230, "denominator-delta"], [1444, null], [1837, "denominator-delta"]], "DERTYPE": [[1011, null], [1119, null], [1216, "dertype"], [1221, "dertype"]], "DETCI": [[1210, null], [1673, null]], "DETCI_FREEZE_CORE": [[809, null], [1210, "detci-freeze-core"]], "DF-MP2: Density-Fitted 2nd-Order M\u00f8ller\u2013Plesset Perturbation Theory": [[1756, null]], "DFCC": [[1076, null], [1219, "dfcc"], [1771, "dfcc"]], "DFEP2": [[1211, null]], "DFEP2Wavefunction": [[26, null]], "DFHelper": [[27, null]], "DFMP2": [[1212, null], [1674, null]], "DFMP2_MEM_FACTOR": [[902, null], [1212, "dfmp2-mem-factor"]], "DFMP2_P2_TOLERANCE": [[903, null], [1212, "dfmp2-p2-tolerance"]], "DFMP2_P_TOLERANCE": [[904, null], [1212, "dfmp2-p-tolerance"]], "DFOCC": [[1213, null], [1675, null]], "DFSCF Algorithm": [[1231, "dfscf-algorithm"]], "DFSOMCSCF": [[28, null]], "DFT": [[1231, "dft"]], "DFT Functionals": [[1758, null]], "DFT functionals available in PSI4": [[1695, null], [1758, "id1"]], "DFT-NL": [[1760, null]], "DFT: Density Functional Theory": [[1757, null]], "DFTD3": [[1715, null]], "DFTD4": [[1716, null]], "DFTGrid": [[29, null]], "DFT_ALPHA": [[1231, "dft-alpha"], [1512, null]], "DFT_ALPHA_C": [[1231, "dft-alpha-c"], [1513, null]], "DFT_BASIS_TOLERANCE": [[1231, "dft-basis-tolerance"], [1514, null]], "DFT_BLOCK_MAX_POINTS": [[1231, "dft-block-max-points"], [1515, null]], "DFT_BLOCK_MAX_RADIUS": [[1231, "dft-block-max-radius"], [1516, null]], "DFT_BLOCK_MIN_POINTS": [[1231, "dft-block-min-points"], [1517, null]], "DFT_BLOCK_SCHEME": [[1231, "dft-block-scheme"], [1518, null]], "DFT_BS_RADIUS_ALPHA": [[1231, "dft-bs-radius-alpha"], [1519, null]], "DFT_DENSITY_TOLERANCE": [[1231, "dft-density-tolerance"], [1520, null]], "DFT_DISPERSION_PARAMETERS": [[1231, "dft-dispersion-parameters"], [1521, null]], "DFT_GRAC_ALPHA": [[1231, "dft-grac-alpha"], [1522, null]], "DFT_GRAC_BETA": [[1231, "dft-grac-beta"], [1523, null]], "DFT_GRAC_C_FUNC": [[1231, "dft-grac-c-func"], [1524, null]], "DFT_GRAC_SHIFT": [[1231, "dft-grac-shift"], [1525, null]], "DFT_GRAC_X_FUNC": [[1231, "dft-grac-x-func"], [1526, null]], "DFT_GRID_NAME": [[1231, "dft-grid-name"], [1527, null]], "DFT_NUCLEAR_SCHEME": [[1231, "dft-nuclear-scheme"], [1528, null]], "DFT_OMEGA": [[1231, "dft-omega"], [1529, null]], "DFT_OMEGA_C": [[1231, "dft-omega-c"], [1530, null]], "DFT_PRUNING_ALPHA": [[1231, "dft-pruning-alpha"], [1531, null]], "DFT_PRUNING_SCHEME": [[1231, "dft-pruning-scheme"], [1532, null]], "DFT_RADIAL_POINTS": [[1231, "dft-radial-points"], [1533, null]], "DFT_RADIAL_SCHEME": [[1231, "dft-radial-scheme"], [1534, null]], "DFT_REMOVE_DISTANT_POINTS": [[1231, "dft-remove-distant-points"], [1535, null]], "DFT_SPHERICAL_POINTS": [[1231, "dft-spherical-points"], [1536, null]], "DFT_SPHERICAL_SCHEME": [[1231, "dft-spherical-scheme"], [1537, null]], "DFT_V2_RHO_CUTOFF": [[1231, "dft-v2-rho-cutoff"], [1538, null]], "DFT_VV10_B": [[1231, "dft-vv10-b"], [1539, null]], "DFT_VV10_C": [[1231, "dft-vv10-c"], [1540, null]], "DFT_VV10_POSTSCF": [[1231, "dft-vv10-postscf"], [1541, null]], "DFT_VV10_RADIAL_POINTS": [[1231, "dft-vv10-radial-points"], [1542, null]], "DFT_VV10_RHO_CUTOFF": [[1231, "dft-vv10-rho-cutoff"], [1543, null]], "DFT_VV10_SPHERICAL_POINTS": [[1231, "dft-vv10-spherical-points"], [1544, null]], "DFT_WEIGHTS_TOLERANCE": [[1231, "dft-weights-tolerance"], [1545, null]], "DFTensor": [[30, null]], "DF_BASIS_CC": [[1075, null], [1120, null], [1219, "df-basis-cc"], [1221, "df-basis-cc"], [1771, "df-basis-cc"]], "DF_BASIS_DCT": [[733, null], [1208, "df-basis-dct"]], "DF_BASIS_ELST": [[1230, "df-basis-elst"], [1445, null], [1837, "df-basis-elst"]], "DF_BASIS_EP2": [[892, null], [1211, "df-basis-ep2"]], "DF_BASIS_GUESS": [[1231, "df-basis-guess"], [1500, null]], "DF_BASIS_MCSCF": [[810, null], [1210, "df-basis-mcscf"]], "DF_BASIS_MP2": [[899, null], [963, null], [1212, "df-basis-mp2"], [1214, "df-basis-mp2"]], "DF_BASIS_SAD": [[1231, "df-basis-sad"], [1501, null]], "DF_BASIS_SAPT": [[1230, "df-basis-sapt"], [1446, null], [1837, "df-basis-sapt"], [1837, "id23"]], "DF_BASIS_SCF": [[717, null], [1207, "df-basis-scf"], [1231, "df-basis-scf"], [1502, null]], "DF_BUMP_R0": [[1231, "df-bump-r0"], [1503, null]], "DF_BUMP_R1": [[1231, "df-bump-r1"], [1504, null]], "DF_DOMAINS": [[1231, "df-domains"], [1505, null]], "DF_FITTING_CONDITION": [[1231, "df-fitting-condition"], [1506, null]], "DF_INTS_IO": [[900, null], [1212, "df-ints-io"], [1231, "df-ints-io"], [1507, null]], "DF_INTS_NUM_THREADS": [[901, null], [1212, "df-ints-num-threads"], [1231, "df-ints-num-threads"], [1508, null]], "DF_METRIC": [[1231, "df-metric"], [1509, null]], "DF_SCF_GUESS": [[1231, "df-scf-guess"], [1510, null]], "DF_THETA": [[1231, "df-theta"], [1511, null]], "DGBMV": [[31, null]], "DGEEV": [[32, null]], "DGEMM": [[33, null]], "DGEMV": [[34, null]], "DGER": [[35, null]], "DGETRF": [[36, null]], "DGETRI": [[37, null]], "DGETRS": [[38, null]], "DIAGONALIZE_HEFF": [[1229, "diagonalize-heff"], [1407, null]], "DIAGONAL_CCSD_T": [[1229, "diagonal-ccsd-t"], [1406, null]], "DIAG_METHOD": [[811, null], [1210, "diag-method"], [1755, "diag-method"]], "DIE_IF_NOT_CONVERGED": [[1121, null], [1221, "die-if-not-converged"]], "DIIS": [[321, null], [438, null], [515, null], [538, null], [812, null], [1175, null], [1199, "diis"], [1202, "diis"], [1203, "diis"], [1210, "diis"], [1222, "diis"], [1231, "diis"], [1546, null]], "DIIS_FREQ": [[813, null], [1210, "diis-freq"]], "DIIS_MAX_VECS": [[734, null], [814, null], [1077, null], [1176, null], [1208, "diis-max-vecs"], [1210, "diis-max-vecs"], [1219, "diis-max-vecs"], [1222, "diis-max-vecs"], [1225, "diis-max-vecs"], [1229, "diis-max-vecs"], [1231, "diis-max-vecs"], [1250, null], [1408, null], [1547, null], [1771, "diis-max-vecs"]], "DIIS_MIN_VECS": [[735, null], [815, null], [1208, "diis-min-vecs"], [1210, "diis-min-vecs"], [1225, "diis-min-vecs"], [1231, "diis-min-vecs"], [1251, null], [1548, null]], "DIIS_RMS_ERROR": [[1231, "diis-rms-error"], [1549, null]], "DIIS_START": [[1229, "diis-start"], [1231, "diis-start"], [1409, null], [1550, null]], "DIIS_START_CONVERGENCE": [[736, null], [1208, "diis-start-convergence"]], "DIIS_START_ITER": [[816, null], [1210, "diis-start-iter"]], "DIPMOM": [[817, null], [1078, null], [1210, "dipmom"], [1219, "dipmom"], [1755, "dipmom"], [1771, "dipmom"]], "DISP_SIZE": [[1023, null], [1217, "disp-size"]], "DISTRIBUTED_MATRIX": [[1231, "distributed-matrix"], [1551, null]], "DKH": [[1717, null]], "DKH_ORDER": [[1122, null], [1221, "dkh-order"], [1762, "dkh-order"]], "DLPNO": [[1214, null], [1676, null]], "DLPNO-MP2: Domain-Based Local Pair Natural Orbital MP2": [[1763, null]], "DLPNO_ALGORITHM": [[964, null], [1214, "dlpno-algorithm"]], "DLPNO_LOCAL_ORBITALS": [[965, null], [1214, "dlpno-local-orbitals"]], "DLPNO_MAXITER": [[966, null], [1214, "dlpno-maxiter"]], "DMRG": [[1215, null], [1677, null]], "DMRG Keywords": [[1746, "dmrg-keywords"]], "DMRG_CASPT2_CALC": [[986, null], [1215, "dmrg-caspt2-calc"], [1746, "dmrg-caspt2-calc"]], "DMRG_CASPT2_IMAG": [[987, null], [1215, "dmrg-caspt2-imag"], [1746, "dmrg-caspt2-imag"]], "DMRG_CASPT2_IPEA": [[988, null], [1215, "dmrg-caspt2-ipea"], [1746, "dmrg-caspt2-ipea"]], "DMRG_CASPT2_ORBS": [[989, null], [1215, "dmrg-caspt2-orbs"], [1746, "dmrg-caspt2-orbs"]], "DMRG_DIIS": [[990, null], [1215, "dmrg-diis"], [1746, "dmrg-diis"]], "DMRG_DIIS_WRITE": [[991, null], [1215, "dmrg-diis-write"], [1746, "dmrg-diis-write"]], "DMRG_EXCITATION": [[992, null], [1215, "dmrg-excitation"], [1746, "dmrg-excitation"]], "DMRG_IRREP": [[993, null], [1215, "dmrg-irrep"], [1746, "dmrg-irrep"]], "DMRG_LOCAL_INIT": [[994, null], [1215, "dmrg-local-init"], [1746, "dmrg-local-init"]], "DMRG_MOLDEN_WRITE": [[995, null], [1215, "dmrg-molden-write"], [1746, "dmrg-molden-write"]], "DMRG_MPS_WRITE": [[996, null], [1215, "dmrg-mps-write"], [1746, "dmrg-mps-write"]], "DMRG_MULTIPLICITY": [[997, null], [1215, "dmrg-multiplicity"], [1746, "dmrg-multiplicity"]], "DMRG_OPDM_AO_PRINT": [[998, null], [1215, "dmrg-opdm-ao-print"], [1746, "dmrg-opdm-ao-print"]], "DMRG_PRINT_CORR": [[999, null], [1215, "dmrg-print-corr"], [1746, "dmrg-print-corr"]], "DMRG_SCF_ACTIVE_SPACE": [[1000, null], [1215, "dmrg-scf-active-space"], [1746, "dmrg-scf-active-space"]], "DMRG_SCF_DIIS_THR": [[1001, null], [1215, "dmrg-scf-diis-thr"], [1746, "dmrg-scf-diis-thr"]], "DMRG_SCF_GRAD_THR": [[1002, null], [1215, "dmrg-scf-grad-thr"], [1746, "dmrg-scf-grad-thr"]], "DMRG_SCF_MAX_ITER": [[1003, null], [1215, "dmrg-scf-max-iter"], [1746, "dmrg-scf-max-iter"]], "DMRG_SCF_STATE_AVG": [[1004, null], [1215, "dmrg-scf-state-avg"], [1746, "dmrg-scf-state-avg"]], "DMRG_SWEEP_DVDSON_RTOL": [[1005, null], [1215, "dmrg-sweep-dvdson-rtol"], [1746, "dmrg-sweep-dvdson-rtol"]], "DMRG_SWEEP_ENERGY_CONV": [[1006, null], [1215, "dmrg-sweep-energy-conv"], [1746, "dmrg-sweep-energy-conv"]], "DMRG_SWEEP_MAX_SWEEPS": [[1007, null], [1215, "dmrg-sweep-max-sweeps"], [1746, "dmrg-sweep-max-sweeps"]], "DMRG_SWEEP_NOISE_PREFAC": [[1008, null], [1215, "dmrg-sweep-noise-prefac"], [1746, "dmrg-sweep-noise-prefac"]], "DMRG_SWEEP_STATES": [[1009, null], [1215, "dmrg-sweep-states"], [1746, "dmrg-sweep-states"]], "DMRG_UNITARY_WRITE": [[1010, null], [1215, "dmrg-unitary-write"], [1746, "dmrg-unitary-write"]], "DNRM2": [[39, null]], "DOCC": [[1123, null], [1177, null], [1221, "docc"], [1222, "docc"]], "DOI_BASIS_TOLERANCE": [[967, null], [1214, "doi-basis-tolerance"]], "DOI_PRUNING_SCHEME": [[968, null], [1214, "doi-pruning-scheme"]], "DOI_RADIAL_POINTS": [[969, null], [1214, "doi-radial-points"]], "DOI_SPHERICAL_POINTS": [[970, null], [1214, "doi-spherical-points"]], "DO_CCD_DISP": [[1230, "do-ccd-disp"], [1447, null], [1837, "do-ccd-disp"]], "DO_DIIS": [[919, null], [1213, "do-diis"], [1225, "do-diis"], [1252, null], [1798, "do-diis"], [1798, "id42"]], "DO_DISP_EXCH_SINF": [[1230, "do-disp-exch-sinf"], [1448, null], [1837, "do-disp-exch-sinf"]], "DO_IND30_EXCH_SINF": [[1230, "do-ind30-exch-sinf"], [1449, null], [1837, "do-ind30-exch-sinf"]], "DO_IND_EXCH_SINF": [[1230, "do-ind-exch-sinf"], [1450, null], [1837, "do-ind-exch-sinf"]], "DO_LEVEL_SHIFT": [[920, null], [1213, "do-level-shift"], [1225, "do-level-shift"], [1253, null], [1798, "do-level-shift"], [1798, "id43"]], "DO_MBPT_DISP": [[1230, "do-mbpt-disp"], [1451, null], [1837, "do-mbpt-disp"]], "DO_SCS": [[921, null], [1213, "do-scs"], [1225, "do-scs"], [1254, null]], "DO_SOS": [[922, null], [1213, "do-sos"], [1225, "do-sos"], [1255, null]], "DO_THIRD_ORDER": [[1230, "do-third-order"], [1452, null], [1837, "do-third-order"]], "DPOTRF": [[40, null]], "DPOTRI": [[41, null]], "DPOTRS": [[42, null]], "DROT": [[43, null]], "DSBMV": [[44, null]], "DSCAL": [[45, null]], "DSWAP": [[46, null]], "DSYEV": [[47, null]], "DSYMM": [[48, null]], "DSYMV": [[49, null]], "DSYR": [[50, null]], "DSYR2": [[51, null]], "DSYR2K": [[52, null]], "DSYRK": [[53, null]], "DSYSV": [[54, null]], "DTBMV": [[55, null]], "DTBSV": [[56, null]], "DTRMM": [[57, null]], "DTRMV": [[58, null]], "DTRSM": [[59, null]], "DTRSV": [[60, null]], "DYNAMIC_LEVEL": [[1226, "dynamic-level"], [1305, null]], "D_CONVERGENCE": [[1174, null], [1222, "d-convergence"], [1231, "d-convergence"], [1497, null]], "Database \u2014 database()": [[1752, null]], "Dealing with problematic optimizations": [[1802, "dealing-with-problematic-optimizations"]], "Debugging": [[1813, "debugging"]], "Debugging and Profiling": [[1813, null]], "Declaring Options": [[1801, "declaring-options"]], "Decontracted Basis Sets": [[1730, "decontracted-basis-sets"]], "Defining a Method Alias": [[1834, null]], "Density Cumulant Theory (DCT)": [[1781, "density-cumulant-theory-dct"]], "Density Matrices": [[1210, "density-matrices"]], "Density Matrix Renormalization Group (DMRG)": [[1781, "density-matrix-renormalization-group-dmrg"]], "Density Screening": [[1817, "density-screening"]], "Density matrix renormalization group capabilities of PSI4 through CheMPS2": [[1746, "id1"]], "Density-fitted coupled cluster": [[1771, "density-fitted-coupled-cluster"]], "Deriv": [[61, null]], "DerivCalcType": [[62, null]], "Derivative Integrals": [[1817, "derivative-integrals"]], "Detailed Installation of PSI4": [[1748, "detailed-installation-of-psifour"]], "Detailed Installation of Miniconda": [[1748, "detailed-installation-of-miniconda"]], "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.": [[1742, "id15"]], "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.": [[1756, "id7"]], "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.": [[1771, "id13"]], "Detailed capabilities of the SCF module. \u201c\u2713\u201d runs analytically. 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[1203, "expert"], [1204, "expert"], [1205, "expert"], [1208, "expert"], [1209, "expert"], [1212, "expert"], [1216, "expert"], [1218, "expert"], [1219, "expert"], [1221, "expert"], [1222, "expert"], [1224, "expert"], [1225, "expert"], [1227, "expert"], [1229, "expert"]], "Expert Alternative Algorithms": [[1210, "expert-alternative-algorithms"]], "Expert COSX Algorithm": [[1231, "expert-cosx-algorithm"]], "Expert Convergence Control/Stabilization": [[1231, "expert-convergence-control-stabilization"]], "Expert DFSCF Algorithm": [[1231, "expert-dfscf-algorithm"]], "Expert DFT": [[1231, "expert-dft"]], "Expert DOI Grid Options": [[1214, "expert-doi-grid-options"]], "Expert Density Matrices": [[1210, "expert-density-matrices"]], "Expert Diagonalization Methods": [[1210, "expert-diagonalization-methods"]], "Expert Expert Options": [[1214, "expert-expert-options"]], "Expert File Handling": [[1210, "expert-file-handling"]], "Expert General Options": [[1210, "expert-general-options"]], "Expert 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"H_BOND_CONNECT": [[1226, "h-bond-connect"], [1326, null]], "H_GUESS_EVERY": [[1226, "h-guess-every"], [1327, null]], "H_UPDATE_DEN_TOL": [[1226, "h-update-den-tol"], [1328, null]], "Handling Options in Driver": [[1801, "handling-options-in-driver"]], "Harmonic Vibrational Analysis and Visualization of Normal Modes \u2014 frequency() and hessian()": [[1772, null]], "Header": [[1820, "header"]], "Hessian": [[1802, "hessian"]], "Hessian Update": [[1226, "hessian-update"]], "Higher-Order Exchange Terms without Single-Exchange Approximation": [[1837, "higher-order-exchange-terms-without-single-exchange-approximation"]], "Higher-Order SAPT": [[1837, "higher-order-sapt"]], "How and when to not apply code styling to your contributions": [[1747, "how-and-when-to-not-apply-code-styling-to-your-contributions"]], "How do I retain specific Psi4 scratch files": [[1738, "how-do-i-retain-specific-psi4-scratch-files"]], "How to Ignore the Bots": [[1822, "how-to-ignore-the-bots"]], "How to build and install Psi4, the compact version": [[1738, "how-to-build-and-install-psi4-the-compact-version"]], "How to build, test, and install Psi4, in detail": [[1738, "how-to-build-test-and-install-psi4-in-detail"]], "How to bump a version": [[1786, "how-to-bump-a-version"]], "How to call BLAS & LAPACK in PSI4": [[1810, "how-to-call-blas-lapack-in-psifour"]], "How to choose the compilation directory, {objdir}": [[1738, "how-to-choose-the-compilation-directory-objdir"]], "How to compile for debugging": [[1738, "how-to-compile-for-debugging"]], "How to configure BLAS/LAPACK for building Psi4": [[1738, "how-to-configure-blas-lapack-for-building-psi4"]], "How to configure C++ and C compilers for building Psi4": [[1738, "how-to-configure-c-and-c-compilers-for-building-psi4"]], "How to configure CPPE for building Psi4": [[1749, "how-to-configure-cppe-for-building-psi4"]], "How to configure CheMPS2 for building Psi4": [[1746, "how-to-configure-chemps2-for-building-psi4"]], "How to configure Fortran compilers for building Psi4": [[1738, "how-to-configure-fortran-compilers-for-building-psi4"]], "How to configure LibECPInt for building Psi4": [[1765, "how-to-configure-libecpint-for-building-psi4"]], "How to configure Libint for building Psi4": [[1783, "how-to-configure-libint-for-building-psi4"]], "How to configure Libxc for building Psi4": [[1784, "how-to-configure-libxc-for-building-psi4"]], "How to configure PCMSolver for building Psi4": [[1803, "how-to-configure-pcmsolver-for-building-psi4"]], "How to configure Python for building Psi4": [[1738, "how-to-configure-python-for-building-psi4"]], "How to configure a Psi4 build on Cray": [[1738, "how-to-configure-a-psi4-build-on-cray"]], "How to configure adcc for building Psi4": [[1, "how-to-configure-adcc-for-building-psi4"]], "How to configure code to use high angular momentum basis sets": [[1738, "how-to-configure-code-to-use-high-angular-momentum-basis-sets"]], "How to configure ddx for building Psi4": [[1754, "how-to-configure-ddx-for-building-psi4"]], "How to configure dkh for building Psi4": [[1762, "how-to-configure-dkh-for-building-psi4"]], "How to configure gau2gridfor building Psi4": [[1773, "how-to-configure-gau2gridfor-building-psi4"]], "How to configure gdma for building Psi4": [[1775, "how-to-configure-gdma-for-building-psi4"]], "How to configure libefp for building Psi4": [[1782, "how-to-configure-libefp-for-building-psi4"]], "How to configure paths for PsiAPI": [[1738, "how-to-configure-paths-for-psiapi"]], "How to configure simint for building Psi4": [[1839, "how-to-configure-simint-for-building-psi4"]], "How to create and remove an annotated Git tag on a remote": [[1786, "how-to-create-and-remove-an-annotated-git-tag-on-a-remote"]], "How to do GitHub issue management and code review": [[1786, "how-to-do-github-issue-management-and-code-review"]], "How to find tests without output.ref": [[1786, "how-to-find-tests-without-output-ref"]], "How to find the Psi4 module from the executable and vice versa": [[1738, "how-to-find-the-psi4-module-from-the-executable-and-vice-versa"]], "How to fix \u201cPsi4 undefined\u201d version": [[1786, "how-to-fix-psi4-undefined-version"]], "How to fix \u201ccannot import name \u2018core\u2019 from {top-level-psi4-dir}": [[1786, "how-to-fix-cannot-import-name-core-from-top-level-psi4-dir"]], "How to fix \u201cplugin needed to handle lto object\u201d when building CheMPS2": [[1746, "how-to-fix-plugin-needed-to-handle-lto-object-when-building-chemps2"]], "How to fix \u201cundefined symbol: _Py_FalseStruct\u201d": [[1738, "how-to-fix-undefined-symbol-py-falsestruct"]], "How to get a Psi4 logo file": [[1738, "how-to-get-a-psi4-logo-file"]], "How to get high angular momentum integrals from conda": [[1738, "how-to-get-high-angular-momentum-integrals-from-conda"]], "How to handle \u201cruntime library may be hidden\u201d when building with Anaconda Python": [[1738, "how-to-handle-runtime-library-may-be-hidden-when-building-with-anaconda-python"]], "How to highlight git merge conflicts in vi": [[1738, "how-to-highlight-git-merge-conflicts-in-vi"]], "How to impose code style through Git hooks": [[1747, "how-to-impose-code-style-through-git-hooks"]], "How to impose code style through your editor": [[1747, "how-to-impose-code-style-through-your-editor"]], "How to install a Psi4 binary into an Ana/Miniconda distribution": [[1748, "how-to-install-a-psi4-binary-into-an-ana-miniconda-distribution"]], "How to install a Psi4 binary with the Psi4conda installer, command-line": [[1748, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-command-line"]], "How to install a Psi4 binary with the Psi4conda installer, download site": [[1748, "how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site"]], "How to install elsewhere than /usr/local/psi4": [[1738, "how-to-install-elsewhere-than-usr-local-psi4"]], "How to integrate an Add-On into build, testing, and docs": [[1785, "how-to-integrate-an-add-on-into-build-testing-and-docs"]], "How to locate non-ascii characters in the codebase": [[1786, "how-to-locate-non-ascii-characters-in-the-codebase"]], "How to name keywords in psi4/src/read_options.cc": [[1785, "how-to-name-keywords-in-psi4-src-read-options-cc"]], "How to name orbital bases (e.g., AO & SO)": [[1810, "how-to-name-orbital-bases-e-g-ao-so"]], "How to name orbital dimensions": [[1810, "how-to-name-orbital-dimensions"]], "How to name orbital spaces (e.g., docc)": [[1810, "how-to-name-orbital-spaces-e-g-docc"]], "How to obtain C and C++ compilers for Mac without Fink, MacPorts, or Homebrew": [[1738, "how-to-obtain-c-and-c-compilers-for-mac-without-fink-macports-or-homebrew"]], "How to obtain Psi4: start with find-the-code quiz, end in {top-level-psi4-dir}": [[1737, "how-to-obtain-psi4-start-with-find-the-code-quiz-end-in-top-level-psi4-dir"]], "How to obtain a Fortran compiler for Mac without Fink, MacPorts, or Homebrew": [[1738, "how-to-obtain-a-fortran-compiler-for-mac-without-fink-macports-or-homebrew"]], "How to refer to Psi4": [[1738, "how-to-refer-to-psi4"]], "How to run Psi4 as Python module after compilation": [[1738, "how-to-run-psi4-as-python-module-after-compilation"]], "How to run Psi4 as executable after compilation": [[1738, "how-to-run-psi4-as-executable-after-compilation"]], "How to run Psi4 as executable after compilation using driver from source": [[1738, "how-to-run-psi4-as-executable-after-compilation-using-driver-from-source"]], "How to run Psi4 as executable or Python module from conda installation": [[1738, "how-to-run-psi4-as-executable-or-python-module-from-conda-installation"]], "How to run a minute\u2019s worth of tests": [[1738, "how-to-run-a-minute-s-worth-of-tests"]], "How to run a subset of tests": [[1738, "how-to-run-a-subset-of-tests"]], "How to run code-style tools clang-format and yapf manually": [[1747, "how-to-run-code-style-tools-clang-format-and-yapf-manually"]], "How to satisfy the GCC >= 4.9 requirement on Linux without updating the OS": [[1738, "how-to-satisfy-the-gcc-4-9-requirement-on-linux-without-updating-the-os"]], "How to save configuration settings for a future compilation": [[1738, "how-to-save-configuration-settings-for-a-future-compilation"]], "How to see CTest testing errors": [[1738, "how-to-see-ctest-testing-errors"]], "How to see the actual compiling commands (or errors) with cmake": [[1738, "how-to-see-the-actual-compiling-commands-or-errors-with-cmake"]], "How to see what build configuration options are available": [[1738, "how-to-see-what-build-configuration-options-are-available"]], "How to set up the scratch directory": [[1738, "how-to-set-up-the-scratch-directory"]], "How to solve ModuleNotFoundError: No module named 'psi4'": [[1738, "how-to-solve-modulenotfounderror-no-module-named-psi4"]], "How to test a Psi4 installation": [[1738, "how-to-test-a-psi4-installation"]], "How to update a Psi4 binary": [[1748, "how-to-update-a-psi4-binary"]], "How to update and rebuild Psi4": [[1738, "how-to-update-and-rebuild-psi4"]], "How to use Psi4 within a PBS queue": [[1738, "how-to-use-psi4-within-a-pbs-queue"]], "How to use a local Add-On repository in the Psi4 build": [[1738, "how-to-use-a-local-add-on-repository-in-the-psi4-build"]], "How to use an Add-On\u2019s name in directory structure, build, and distribution": [[1785, "how-to-use-an-add-on-s-name-in-directory-structure-build-and-distribution"]], "How to use conda to compile Psi4 faster and easier": [[1748, "how-to-use-conda-to-compile-psi4-faster-and-easier"]], "How to use conda to get a Psi4 development environment": [[1738, "how-to-use-conda-to-get-a-psi4-development-environment"]], "How to use gdb and lldb with Psi4": [[1738, "how-to-use-gdb-and-lldb-with-psi4"]], "How to use logging in Psi4": [[1738, "how-to-use-logging-in-psi4"]], "How to use low-level BLAS/LAPACK with psi4.core.Matrix": [[1810, "how-to-use-low-level-blas-lapack-with-psi4-core-matrix"]], "Hybrid": [[1758, "hybrid"]], "Hybrid functionals available in PSI4": [[1700, null], [1758, "id5"]], "I-SAPT: A Representative Example": [[1770, "i-sapt-a-representative-example"]], "I. Basic Input Structure": [[1828, "I.-Basic-Input-Structure"]], "ICORE": [[837, null], [1210, "icore"], [1755, "icore"]], "IDAMAX": [[85, null]], "II. Running a Basic Hartree-Fock Calculation": [[1828, "II.-Running-a-Basic-Hartree-Fock-Calculation"]], "III. Geometry Optimization and Vibrational Frequency Analysis": [[1828, "III.-Geometry-Optimization-and-Vibrational-Frequency-Analysis"]], "INCFOCK": [[1231, "incfock"], [1566, null]], "INCFOCK_CONVERGENCE": [[1231, "incfock-convergence"], [1567, null]], "INCFOCK_FULL_FOCK_EVERY": [[1231, "incfock-full-fock-every"], [1568, null]], "INDUCED_CONVERGENCE": [[1228, "induced-convergence"], [1389, null], [1749, "induced-convergence"]], "INTCOS_GENERATE_EXIT": [[1226, "intcos-generate-exit"], [1334, null]], "INTEGRAL_CUTOFF": [[927, null], [1213, "integral-cutoff"]], "INTEGRAL_PACKAGE": [[1129, null], [1221, "integral-package"]], "INTERFRAGMENT_CONNECT": [[1226, "interfragment-connect"], [1341, null]], "INTERFRAG_COLLINEAR_TOL": [[1226, "interfrag-collinear-tol"], [1335, null]], "INTERFRAG_COORDS": [[1226, "interfrag-coords"], [1336, null]], "INTERFRAG_DIST_INV": [[1226, "interfrag-dist-inv"], [1337, null]], "INTERFRAG_HESS": [[1226, "interfrag-hess"], [1338, null]], "INTERFRAG_MODE": [[1226, "interfrag-mode"], [1339, null]], "INTERFRAG_STEP_LIMIT": [[1226, "interfrag-step-limit"], [1340, null]], "INTERNAL_ROTATIONS": [[1183, null], [1222, "internal-rotations"]], "INTRAFRAG_HESS": [[1226, "intrafrag-hess"], [1342, null]], "INTRAFRAG_STEP_LIMIT": [[1226, "intrafrag-step-limit"], [1343, null]], "INTRAFRAG_STEP_LIMIT_MAX": [[1226, "intrafrag-step-limit-max"], [1344, null]], "INTRAFRAG_STEP_LIMIT_MIN": [[1226, "intrafrag-step-limit-min"], [1345, null]], "INTS_TOLERANCE": [[415, null], [740, null], [905, null], [1053, null], [1198, "ints-tolerance"], [1208, "ints-tolerance"], [1212, "ints-tolerance"], [1218, "ints-tolerance"], [1224, "ints-tolerance"], [1230, "ints-tolerance"], [1231, "ints-tolerance"], [1234, null], [1455, null], [1569, null], [1837, "ints-tolerance"], [1837, "id26"]], "IO": [[86, null]], "IOManager": [[87, null]], "IP Fitting": [[1757, "ip-fitting"]], "IP_POLES": [[1225, "ip-poles"], [1264, null]], "IRC_DIRECTION": [[1226, "irc-direction"], [1346, null]], "IRC_POINTS": [[1226, "irc-points"], [1347, null]], "IRC_STEP_SIZE": [[1226, "irc-step-size"], [1348, null]], "ISOTROPIC_POL": [[1228, "isotropic-pol"], [1390, null], [1749, "isotropic-pol"]], "ISTOP": [[838, null], [1210, "istop"]], "IV. Analysis of Intermolecular Interactions": [[1828, "IV.-Analysis-of-Intermolecular-Interactions"]], "Important BLAS Routines": [[1810, "important-blas-routines"]], "Important Lapack Routines": [[1810, "important-lapack-routines"]], "Important User Changes from cpp-optking": [[1802, "important-user-changes-from-cpp-optking"]], "InPsight": [[323, null]], "Incorporating code into PSI4": [[1824, "incorporating-code-into-psifour"]], "Initial Guess": [[1838, "initial-guess"]], "Initialize release branch": [[1788, "initialize-release-branch"]], "Input": [[1762, "input"], [1775, "input"]], "Inputting effective core potentials (ECPs)": [[1730, "inputting-effective-core-potentials-ecps"]], "Installation": [[1, "installation"], [1743, "installation"], [1746, "installation"], [1749, "installation"], [1754, "installation"], [1759, "installation"], [1762, "installation"], [1765, "installation"], [1773, "installation"], [1774, "installation"], [1775, "installation"], [1782, "installation"], [1783, "installation"], [1784, "installation"], [1792, "installation"], [1803, "installation"], [1805, "installation"], [1806, "installation"], [1807, "installation"], [1839, "installation"]], "Installation and Runtime Configuration": [[1767, null]], "Installing BrianQC": [[1735, "installing-brianqc"]], "Installing Sphinx": [[1764, "installing-sphinx"]], "Instantiating integral objects": [[1817, "instantiating-integral-objects"]], "IntVector": [[88, null]], "Integral consuming technologies": [[1823, "integral-consuming-technologies"]], "Integral-Direct Density-Fitted Coulomb Construction": [[1838, "integral-direct-density-fitted-coulomb-construction"]], "IntegralFactory": [[89, null]], "IntegralTransform": [[90, null]], "Integrals in PSI4": [[1817, null]], "Integrating New Features into PSI4": [[1815, null]], "Interface Details": [[1792, "interface-details"]], "Interface to CFOUR by J. Stanton & J. Gauss": [[1743, null]], "Interface to CPPE by M. Scheurer": [[1749, null]], "Interface to CheMPS2 by S. Wouters": [[1746, null]], "Interface to DFTD3 by S. Grimme": [[1759, null]], "Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess": [[1762, null]], "Interface to GDMA Distributed Multipole Analysis by A. J. Stone \u2014 gdma()": [[1775, null]], "Interface to GeomeTRIC": [[1802, "interface-to-geometric"]], "Interface to LIBEFP by I. Kaliman": [[1782, null]], "Interface to LibECPInt by R. Shaw": [[1765, null]], "Interface to Libint by E. Valeev": [[1783, null]], "Interface to Libxc by M. A. L. Marques": [[1784, null]], "Interface to MRCC by M. K\u00e1llay": [[1792, null]], "Interface to Molden \u2014 molden()": [[1791, null]], "Interface to NumPy": [[1797, null]], "Interface to PCMSolver by R. Di Remigio": [[1803, null]], "Interface to SIMINT by B. Pritchard": [[1839, null]], "Interface to adcc": [[0, "interface-to-adcc"]], "Interface to adcc by M. F. Herbst and M. Scheurer": [[1, null]], "Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst": [[1754, null]], "Interface to gCP by S. Grimme": [[1774, null]], "Interface to gau2grid by D. G. A. Smith": [[1773, null]], "Interface to programs through FCHK files \u2014 fchk()": [[1769, null]], "Interface to the BrianQC GPU module by the BrianQC team": [[1735, null]], "Interfaces: Enhancing PSI4 Capabilities": [[1780, null]], "Interfacing with PSI4": [[1814, "interfacing-with-psifour"]], "Interpreting SAPT Results": [[1837, "interpreting-sapt-results"]], "Introduction": [[1750, "introduction"], [1756, "introduction"], [1763, "introduction"], [1781, null], [1798, "introduction"], [1817, "introduction"], [1838, "introduction"], [1841, "introduction"]], "Introduction to Programming in PSI4": [[1818, null]], "IrreducibleRepresentation": [[91, null]], "Isotopic Substitution": [[1833, "isotopic-substitution"]], "Iterative Algorithms": [[1753, "iterative-algorithms"]], "Iterative solver parameters": [[1754, "iterative-solver-parameters"]], "JK": [[92, null]], "JOBTYPE": [[516, null], [1202, "jobtype"]], "JSCH": [[1692, "jsch"], [1752, "jsch"]], "JSON": [[1721, null]], "Job Control Keywords": [[1832, "job-control-keywords"]], "KIND": [[1, "kind"], [403, null], [1197, "kind"]], "Keywords": [[400, "keywords"], [1735, "keywords"], [1750, "keywords"], [1762, "keywords"], [1836, "keywords"], [1843, "keywords"]], "Keywords by Alpha": [[1704, null]], "Keywords by Module": [[1705, null]], "Keywords for CPPE": [[1749, "keywords-for-cppe"]], "Keywords for PCMSolver": [[1803, "keywords-for-pcmsolver"]], "Keywords for adcc": [[1, "keywords-for-adcc"]], "KineticInt": [[93, null]], "Known limitations": [[1841, "known-limitations"]], "LAPACK Wrappers": [[1810, "lapack-wrappers"]], "LEVEL_SHIFT": [[928, null], [1184, null], [1213, "level-shift"], [1222, "level-shift"], [1225, "level-shift"], [1231, "level-shift"], [1265, null], [1570, null]], "LEVEL_SHIFT_CUTOFF": [[1231, "level-shift-cutoff"], [1571, null]], "LIBEFP": [[1722, null]], "LINEAR": [[540, null], [1203, "linear"]], "LINEQ_SOLVER": [[929, null], [1213, "lineq-solver"]], "LINK_INTS_TOLERANCE": [[1231, "link-ints-tolerance"], [1572, null]], "LITERAL_CFOUR": [[1130, null], [1221, "literal-cfour"]], "LOCAL": [[441, null], [478, null], [517, null], [541, null], [1199, "local"], [1200, "local"], [1202, "local"], [1203, "local"]], "LOCAL_CONVERGENCE": [[973, null], [1054, null], [1214, "local-convergence"], [1218, "local-convergence"], [1231, "local-convergence"], [1573, null]], "LOCAL_CPHF_CUTOFF": [[442, null], [518, null], [542, null], [1199, "local-cphf-cutoff"], [1202, "local-cphf-cutoff"], [1203, "local-cphf-cutoff"]], "LOCAL_CUTOFF": [[443, null], [479, null], [519, null], [543, null], [1199, "local-cutoff"], [1200, "local-cutoff"], [1202, "local-cutoff"], [1203, "local-cutoff"]], "LOCAL_DO_SINGLES": [[480, null], [1200, "local-do-singles"]], "LOCAL_FILTER_SINGLES": [[481, null], [520, null], [544, null], [1200, "local-filter-singles"], [1202, "local-filter-singles"], [1203, "local-filter-singles"]], "LOCAL_IBO_CONDITION": [[1055, null], [1218, "local-ibo-condition"]], 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"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_algorithm", "autodir_options_c/dlpno__dlpno_local_orbitals", "autodir_options_c/dlpno__dlpno_maxiter", "autodir_options_c/dlpno__doi_basis_tolerance", "autodir_options_c/dlpno__doi_pruning_scheme", "autodir_options_c/dlpno__doi_radial_points", "autodir_options_c/dlpno__doi_spherical_points", "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__cphf_r_convergence", "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__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__ls_thc_basis_tolerance", "autodir_options_c/globals__ls_thc_df", "autodir_options_c/globals__ls_thc_pruning_scheme", "autodir_options_c/globals__ls_thc_radial_points", "autodir_options_c/globals__ls_thc_s_epsilon", "autodir_options_c/globals__ls_thc_spherical_points", "autodir_options_c/globals__ls_thc_weights_tolerance", "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__custom_coords", "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_all_dihedrals", "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__unfreeze_dihedrals", "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__cphf_r_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__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", 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"ao_basis (ccdensity)": [[1704, "term-AO_BASIS-CCDENSITY", true]], "ao_basis (ccenergy)": [[1704, "term-AO_BASIS-CCENERGY", true]], "ao_basis (cclambda)": [[1704, "term-AO_BASIS-CCLAMBDA", true]], "ao_basis (cctransort)": [[1704, "term-AO_BASIS-CCTRANSORT", true]], "ao_basis (dct)": [[1704, "term-AO_BASIS-DCT", true]], "ao_dipole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_dipole", false]], "ao_dipole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_dipole", false]], "ao_dkh() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_dkh", false]], "ao_efp_multipole_potential() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_efp_multipole_potential", false]], "ao_elec_dip_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_elec_dip_deriv1", false]], "ao_erf_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_erf_eri", false]], "ao_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_eri", false]], "ao_eri_shell() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_eri_shell", false]], "ao_f12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_f12", false]], "ao_f12_double_commutator() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_f12_double_commutator", false]], "ao_f12_squared() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_f12_squared", false]], "ao_f12g12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_f12g12", false]], "ao_kinetic() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_kinetic", false]], "ao_kinetic() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_kinetic", false]], "ao_metric_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_metric_deriv1", false]], "ao_multipole_potential() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_multipole_potential", false]], "ao_multipole_potential() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_multipole_potential", false]], "ao_multipoles() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_multipoles", false]], "ao_multipoles() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_multipoles", false]], "ao_nabla() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_nabla", false]], "ao_nabla() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_nabla", false]], "ao_oei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_oei_deriv1", false]], "ao_oei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_oei_deriv2", false]], "ao_overlap() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_overlap", false]], "ao_overlap() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_overlap", false]], "ao_overlap_half_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_overlap_half_deriv1", false]], "ao_potential() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_potential", false]], "ao_potential() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_potential", false]], "ao_potential_erf() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_potential_erf", false]], "ao_potential_erf_complement() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_potential_erf_complement", false]], "ao_pvp() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_pvp", false]], "ao_quadrupole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_quadrupole", false]], "ao_quadrupole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_quadrupole", false]], "ao_tei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_tei_deriv1", false]], "ao_tei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_tei_deriv2", false]], "ao_to_shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.ao_to_shell", false]], "ao_traceless_quadrupole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.ao_traceless_quadrupole", false]], "ao_traceless_quadrupole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.ao_traceless_quadrupole", false]], "aorbs() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.aOrbs", false]], "aoshellcombinationsiterator (class in psi4.core)": [[3, "psi4.core.AOShellCombinationsIterator", false]], "aotoso() (psi4.core.petitelist method)": [[118, "psi4.core.PetiteList.aotoso", false]], "aotoso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.aotoso", false]], "append() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.append", false]], "appendcharges() (psi4.core.externalpotential 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false]], "architectures": [[1781, "index-0", false]], "array_interface() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.array_interface", false]], "array_interface() (psi4.core.vector method)": [[148, "psi4.core.Vector.array_interface", false]], "array_to_matrix() (in module psi4.driver.p4util)": [[331, "psi4.driver.p4util.array_to_matrix", false]], "array_to_matrix() (in module psi4.driver.p4util.numpy_helper)": [[1797, "psi4.driver.p4util.numpy_helper.array_to_matrix", false]], "array_variable() (in module psi4.core)": [[151, "psi4.core.array_variable", false]], "array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variable", false]], "array_variables() (in module psi4.core)": [[152, "psi4.core.array_variables", false]], "array_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.array_variables", false]], "arrays() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.arrays", false]], "ascending (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.Ascending", false]], "atom (psi4.core.salccomponent attribute)": [[134, "psi4.core.SalcComponent.atom", false]], "atom_at_position() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.atom_at_position", false]], "atomic_blocks() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.atomic_blocks", false]], "atomic_point_charges() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.atomic_point_charges", false]], "atoms (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.atoms", false]], "attempt_number_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.attempt_number_", false]], "auto_fragments() (in module psi4.driver.wrapper_autofrag)": [[1768, "psi4.driver.wrapper_autofrag.auto_fragments", false]], "aux_overlap() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.aux_overlap", false]], "auxiliary": [[1730, "index-2", false]], "auxiliary_bond_factor (optking)": [[1704, "term-AUXILIARY_BOND_FACTOR-OPTKING", true]], "available": [[1752, "index-4", false]], "available by element": [[1731, "index-0", false]], "available by family": [[1730, "index-0", false], [1733, "index-0", false]], "available functionals": [[1758, "index-0", false]], "avg_states (detci)": [[1704, "term-AVG_STATES-DETCI", true]], "avg_weights (detci)": [[1704, "term-AVG_WEIGHTS-DETCI", true]], "axpby() (psi4.core.vector method)": [[148, "psi4.core.Vector.axpby", false]], "axpy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.axpy", false]], "axpy() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.axpy", false]], "axpy() (psi4.core.vector method)": [[148, "psi4.core.Vector.axpy", false]], "axpy_matrix() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.axpy_matrix", false]], "axpy_matrix() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.axpy_matrix", false]], "azimuth (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.azimuth", false]], "b787() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.B787", false]], "b_ras3_max (detci)": [[1704, "term-B_RAS3_MAX-DETCI", true]], "back_transform() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.back_transform", false]], "backtransform_density() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_density", false]], "backtransform_tpdm_restricted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_tpdm_restricted", false]], "backtransform_tpdm_unrestricted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.backtransform_tpdm_unrestricted", false]], "banner() (in module psi4.driver)": [[282, "psi4.driver.banner", false]], "banner() (in module psi4.driver.p4util)": [[332, "psi4.driver.p4util.banner", false]], "basic-keywords": [[1755, "index-2", false], [1771, "index-2", false]], "basis (dfmp2)": [[1704, "term-BASIS-DFMP2", true]], "basis (mints)": [[1704, "term-BASIS-MINTS", true]], "basis (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis", false]], "basis (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis", false]], "basis (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.basis", false]], "basis (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.basis", false]], "basis (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.basis", false]], "basis (sapt)": [[1704, "term-BASIS-SAPT", true]], "basis (scf)": [[1704, "term-BASIS-SCF", true]], "basis set": [[1730, "index-0", false], [1730, "index-1", false], [1730, "index-2", false], [1730, "index-3", false], [1731, "index-0", false], [1732, "index-0", false], [1733, "index-0", false], [1740, "index-0", false], [1740, "index-3", false]], "basis() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.basis", false]], "basis() (psi4.core.vbase method)": [[147, "psi4.core.VBase.basis", false]], "basis1 (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis1", false]], "basis1 (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis1", false]], "basis2 (psi4.core.onebodyaoint attribute)": [[112, "psi4.core.OneBodyAOInt.basis2", false]], "basis2 (psi4.core.onebodysoint attribute)": [[113, "psi4.core.OneBodySOInt.basis2", false]], "basis_guess (scf)": [[1704, "term-BASIS_GUESS-SCF", true]], "basis_helper() (in module psi4.driver)": [[283, "psi4.driver.basis_helper", false]], "basis_helper() (in module psi4.driver.p4util)": [[333, "psi4.driver.p4util.basis_helper", false]], "basis_on_atom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.basis_on_atom", false]], "basis_projection() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basis_projection", false]], "basis_relativistic (globals)": [[1704, "term-BASIS_RELATIVISTIC-GLOBALS", true]], "basis_values() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.basis_values", false]], "basisextents (class in psi4.core)": [[6, "psi4.core.BasisExtents", false]], "basisfunctions (class in psi4.core)": [[7, "psi4.core.BasisFunctions", false]], "basisset (class in psi4.core)": [[8, "psi4.core.BasisSet", false]], "basisset() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.basisset", false]], "basisset() (psi4.core.jk method)": [[92, "psi4.core.JK.basisset", false]], "basisset() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.basisset", false]], "basisset() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.basisset", false]], "basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.basisset", false]], "bbb (t) correction energy": [[1776, "psivar-BBB-T-CORRECTION-ENERGY", false]], "bccd_maxiter (ccenergy)": [[1704, "term-BCCD_MAXITER-CCENERGY", true]], "be_quiet() (in module psi4.core)": [[153, "psi4.core.be_quiet", false]], "begin() (psi4.core.slice method)": [[137, "psi4.core.Slice.begin", false]], "bench (globals)": [[1704, "term-BENCH-GLOBALS", true]], "benchmark_blas1() (in module psi4.core)": [[154, "psi4.core.benchmark_blas1", false]], "benchmark_blas2() (in module psi4.core)": [[155, "psi4.core.benchmark_blas2", false]], "benchmark_blas3() (in module psi4.core)": [[156, "psi4.core.benchmark_blas3", false]], "benchmark_disk() (in module psi4.core)": [[157, "psi4.core.benchmark_disk", false]], "benchmark_integrals() (in module psi4.core)": [[158, "psi4.core.benchmark_integrals", false]], "benchmark_math() (in module psi4.core)": [[159, "psi4.core.benchmark_math", false]], "bendazzoli (detci)": [[1704, "term-BENDAZZOLI-DETCI", true]], "beta_corr_to_pitzer() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.beta_corr_to_pitzer", false]], "beta_orbital_space() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.beta_orbital_space", false]], "bfs() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.BFS", false]], "bibtex() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.bibtex", false]], "bindex() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.bIndex", false]], "bits() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.bits", false]], "blank() (psi4.core.superfunctional static method)": [[138, "psi4.core.SuperFunctional.blank", false]], "blend() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.blend", false]], "block_diagonal_array() (in module psi4.driver.p4util)": [[334, "psi4.driver.p4util.block_diagonal_array", false]], "blockopoints (class in psi4.core)": [[9, "psi4.core.BlockOPoints", false]], "blocks() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.blocks", false]], "bohr (psi4.core.geometryunits attribute)": [[83, "psi4.core.GeometryUnits.Bohr", false]], "bohr_per_ang (psi4.driver.p4util.inpsight 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"psi4.core.BoysLocalizer", false]], "brianqc": [[1735, "index-0", false]], "brianqc_enable": [[1735, "envvar-BRIANQC_ENABLE", false], [1735, "index-4", false]], "brianqc_enable (globals)": [[1704, "term-BRIANQC_ENABLE-GLOBALS", true]], "brianqc_install_path": [[1735, "envvar-BRIANQC_INSTALL_PATH", false], [1735, "index-2", false], [1735, "index-3", false]], "brianqc_sdk_install": [[1735, "envvar-BRIANQC_SDK_INSTALL", false], [1735, "index-1", false]], "brueckner converged": [[1776, "psivar-BRUECKNER-CONVERGED", false]], "brueckner_maxiter (fnocc)": [[1704, "term-BRUECKNER_MAXITER-FNOCC", true]], "brueckner_orbs_r_convergence (ccenergy)": [[1704, "term-BRUECKNER_ORBS_R_CONVERGENCE-CCENERGY", true]], "bsse": [[1794, "index-0", false]], "bsse_type (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.bsse_type", false]], "bsseenum (class in psi4.driver.driver_nbody)": [[1794, "psi4.driver.driver_nbody.BsseEnum", false]], "bsvec (class 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diagnostic": [[1776, "psivar-CC-T1-DIAGNOSTIC", false]], "cc total energy": [[1776, "psivar-CC-TOTAL-ENERGY", false]], "cc triplet pair energies": [[1776, "psivar-CC-TRIPLET-PAIR-ENERGIES", false]], "cc virial ratio": [[1776, "psivar-CC-VIRIAL-RATIO", false]], "cc(n-1)(n) correlation energy": [[1776, "psivar-CC-n-1-n-CORRELATION-ENERGY", false]], "cc(n-1)(n) total energy": [[1776, "psivar-CC-n-1-n-TOTAL-ENERGY", false]], "cc(n-1)(n)_l correlation energy": [[1776, "psivar-CC-n-1-n-_L-CORRELATION-ENERGY", false]], "cc(n-1)(n)_l total energy": [[1776, "psivar-CC-n-1-n-_L-TOTAL-ENERGY", false]], "cc, coupled cluster": [[1742, "index-0", false]], "cc2 alpha-alpha pair energies": [[1776, "psivar-CC2-ALPHA-ALPHA-PAIR-ENERGIES", false]], "cc2 alpha-beta pair energies": [[1776, "psivar-CC2-ALPHA-BETA-PAIR-ENERGIES", false]], "cc2 correlation energy": [[1776, "psivar-CC2-CORRELATION-ENERGY", false]], "cc2 dipole polarizability @ xnm": [[1776, "psivar-CC2-DIPOLE-POLARIZABILITY-xNM", false]], "cc2 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true]], "cc_fix_external (detci)": [[1704, "term-CC_FIX_EXTERNAL-DETCI", true]], "cc_fix_external_min (detci)": [[1704, "term-CC_FIX_EXTERNAL_MIN-DETCI", true]], "cc_lambda (dfocc)": [[1704, "term-CC_LAMBDA-DFOCC", true]], "cc_macro (detci)": [[1704, "term-CC_MACRO-DETCI", true]], "cc_maxiter (dfocc)": [[1704, "term-CC_MAXITER-DFOCC", true]], "cc_maxiter (occ)": [[1704, "term-CC_MAXITER-OCC", true]], "cc_mixed (detci)": [[1704, "term-CC_MIXED-DETCI", true]], "cc_num_threads (ccenergy)": [[1704, "term-CC_NUM_THREADS-CCENERGY", true]], "cc_num_threads (cceom)": [[1704, "term-CC_NUM_THREADS-CCEOM", true]], "cc_num_threads (cctriples)": [[1704, "term-CC_NUM_THREADS-CCTRIPLES", true]], "cc_num_threads (psimrcc)": [[1704, "term-CC_NUM_THREADS-PSIMRCC", true]], "cc_os_scale (ccenergy)": [[1704, "term-CC_OS_SCALE-CCENERGY", true]], "cc_ras34_max (detci)": [[1704, "term-CC_RAS34_MAX-DETCI", true]], "cc_ras3_max (detci)": [[1704, "term-CC_RAS3_MAX-DETCI", true]], "cc_ras4_max (detci)": [[1704, 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false]], "ccname root m -> root n einstein b (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN", false]], "ccname root m -> root n einstein b (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-EINSTEIN-B-LEN-h-TRANSITION", false]], "ccname root m -> root n oscillator strength (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN", false]], "ccname root m -> root n oscillator strength (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", false]], "ccname root m -> root n rotatory strength (len)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN", false]], "ccname root m -> root n rotatory strength (len) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", false]], "ccname root m -> root n rotatory strength (vel)": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL", false]], "ccname root m -> root n rotatory strength (vel) - h transition": [[1776, "psivar-CCname-ROOT-m-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", false]], "ccname root n (h) correlation energy": [[1776, "psivar-CCname-ROOT-n-h-CORRELATION-ENERGY", false]], "ccname root n (h) dipole": [[1776, "psivar-CCname-ROOT-n-h-DIPOLE", false]], "ccname root n (h) quadrupole": [[1776, "psivar-CCname-ROOT-n-h-QUADRUPOLE", false]], "ccname root n (h) total energy": [[1776, "psivar-CCname-ROOT-n-h-TOTAL-ENERGY", false]], "ccname root n (in h) correlation energy": [[1776, "psivar-CCname-ROOT-n-IN-h-CORRELATION-ENERGY", false]], "ccname root n (in h) dipole": [[1776, "psivar-CCname-ROOT-n-IN-h-DIPOLE", false]], "ccname root n (in h) quadrupole": [[1776, "psivar-CCname-ROOT-n-IN-h-QUADRUPOLE", false]], "ccname root n (in h) total energy": [[1776, "psivar-CCname-ROOT-n-IN-h-TOTAL-ENERGY", false]], "ccname root n correlation energy": [[1776, "psivar-CCname-ROOT-n-CORRELATION-ENERGY", false]], "ccname root n correlation energy - h transition": [[1776, "psivar-CCname-ROOT-n-CORRELATION-ENERGY-h-TRANSITION", false]], "ccname root n dipole": [[1776, "psivar-CCname-ROOT-n-DIPOLE", false]], "ccname root n dipole - h transition": [[1776, "psivar-CCname-ROOT-n-DIPOLE-h-TRANSITION", false]], "ccname root n quadrupole": [[1776, "psivar-CCname-ROOT-n-QUADRUPOLE", false]], "ccname root n quadrupole - h transition": [[1776, "psivar-CCname-ROOT-n-QUADRUPOLE-h-TRANSITION", false]], "ccname root n total energy": [[1776, "psivar-CCname-ROOT-n-TOTAL-ENERGY", false]], "ccname root n total energy - h transition": [[1776, "psivar-CCname-ROOT-n-TOTAL-ENERGY-h-TRANSITION", false]], "ccnn correlation energy": [[1776, "psivar-CCnn-CORRELATION-ENERGY", false]], "ccnn total energy": [[1776, "psivar-CCnn-TOTAL-ENERGY", false]], "ccresponse() (in module psi4.core)": [[165, "psi4.core.ccresponse", false]], "ccsd alpha-alpha pair energies": [[1776, "psivar-CCSD-ALPHA-ALPHA-PAIR-ENERGIES", false]], "ccsd alpha-beta pair energies": [[1776, "psivar-CCSD-ALPHA-BETA-PAIR-ENERGIES", false]], "ccsd correlation energy": [[1776, "psivar-CCSD-CORRELATION-ENERGY", false]], "ccsd dipole polarizability @ xnm": [[1776, "psivar-CCSD-DIPOLE-POLARIZABILITY-xNM", false]], "ccsd dipole polarizability tensor @ xnm": [[1776, "psivar-CCSD-DIPOLE-POLARIZABILITY-TENSOR-xNM", false]], "ccsd doubles energy": [[1776, "psivar-CCSD-DOUBLES-ENERGY", false]], "ccsd iterations": [[1776, "psivar-CCSD-ITERATIONS", false]], "ccsd opposite-spin correlation energy": [[1776, "psivar-CCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "ccsd quadrupole polarizability @ xnm": [[1776, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-xNM", false]], "ccsd quadrupole polarizability tensor @ xnm": [[1776, "psivar-CCSD-QUADRUPOLE-POLARIZABILITY-TENSOR-xNM", false]], "ccsd rotation (len) origin-dependence @ xnm": [[1776, "psivar-CCSD-ROTATION-LEN-ORIGIN-DEPENDENCE-xNM", false]], "ccsd same-spin correlation energy": [[1776, "psivar-CCSD-SAME-SPIN-CORRELATION-ENERGY", false]], "ccsd singles energy": [[1776, "psivar-CCSD-SINGLES-ENERGY", false]], "ccsd singlet pair energies": [[1776, "psivar-CCSD-SINGLET-PAIR-ENERGIES", false]], "ccsd specific rotation (len) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-LEN-xNM", false]], "ccsd specific rotation (mvg) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-MVG-xNM", false]], "ccsd specific rotation (vel) @ xnm": [[1776, "psivar-CCSD-SPECIFIC-ROTATION-VEL-xNM", false]], "ccsd total energy": [[1776, "psivar-CCSD-TOTAL-ENERGY", false]], "ccsd triplet pair energies": [[1776, "psivar-CCSD-TRIPLET-PAIR-ENERGIES", false]], "ccsd(at) correlation energy": [[1776, "psivar-CCSD-AT-CORRELATION-ENERGY", false]], "ccsd(at) total energy": [[1776, "psivar-CCSD-AT-TOTAL-ENERGY", false]], "ccsd(t)": [[1771, "index-1", false]], "ccsd(t) correlation energy": [[1776, "psivar-CCSD-T-CORRELATION-ENERGY", false]], "ccsd(t) total energy": [[1776, "psivar-CCSD-T-TOTAL-ENERGY", false]], "ccsd(t)_l correlation energy": [[1776, 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"psivar-CCSDT-1a-CORRELATION-ENERGY", false]], "ccsdt-1a total energy": [[1776, "psivar-CCSDT-1a-TOTAL-ENERGY", false]], "ccsdt-1b correlation energy": [[1776, "psivar-CCSDT-1b-CORRELATION-ENERGY", false]], "ccsdt-1b total energy": [[1776, "psivar-CCSDT-1b-TOTAL-ENERGY", false]], "ccsdt-3 correlation energy": [[1776, "psivar-CCSDT-3-CORRELATION-ENERGY", false]], "ccsdt-3 total energy": [[1776, "psivar-CCSDT-3-TOTAL-ENERGY", false]], "ccsdtq correlation energy": [[1776, "psivar-CCSDTQ-CORRELATION-ENERGY", false]], "ccsdtq total energy": [[1776, "psivar-CCSDTQ-TOTAL-ENERGY", false]], "ccsdtq-1a correlation energy": [[1776, "psivar-CCSDTQ-1a-CORRELATION-ENERGY", false]], "ccsdtq-1a total energy": [[1776, "psivar-CCSDTQ-1a-TOTAL-ENERGY", false]], "ccsdtq-1b correlation energy": [[1776, "psivar-CCSDTQ-1b-CORRELATION-ENERGY", false]], "ccsdtq-1b total energy": [[1776, "psivar-CCSDTQ-1b-TOTAL-ENERGY", false]], "ccsdtq-3 correlation energy": [[1776, "psivar-CCSDTQ-3-CORRELATION-ENERGY", false]], "ccsdtq-3 total energy": [[1776, "psivar-CCSDTQ-3-TOTAL-ENERGY", false]], "cctransort() (in module psi4.core)": [[166, "psi4.core.cctransort", false]], "cctriples() (in module psi4.core)": [[167, "psi4.core.cctriples", false]], "ccwavefunction (class in psi4.core)": [[11, "psi4.core.CCWavefunction", false]], "cdsalc (class in psi4.core)": [[15, "psi4.core.CdSalc", false]], "cdsalclist (class in psi4.core)": [[16, "psi4.core.CdSalcList", false]], "cdsalcs() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.cdsalcs", false]], "center_of_mass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.center_of_mass", false]], "cepa": [[1771, "index-1", false]], "cepa(0) correlation energy": [[1776, "psivar-CEPA-0-CORRELATION-ENERGY", false]], "cepa(0) dipole": [[1776, "psivar-CEPA-0-DIPOLE", false]], "cepa(0) doubles energy": [[1776, "psivar-CEPA-0-DOUBLES-ENERGY", false]], "cepa(0) opposite-spin correlation energy": [[1776, "psivar-CEPA-0-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(0) quadrupole": [[1776, "psivar-CEPA-0-QUADRUPOLE", false]], "cepa(0) same-spin correlation energy": [[1776, "psivar-CEPA-0-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(0) singles energy": [[1776, "psivar-CEPA-0-SINGLES-ENERGY", false]], "cepa(0) total energy": [[1776, "psivar-CEPA-0-TOTAL-ENERGY", false]], "cepa(1) correlation energy": [[1776, "psivar-CEPA-1-CORRELATION-ENERGY", false]], "cepa(1) doubles energy": [[1776, "psivar-CEPA-1-DOUBLES-ENERGY", false]], "cepa(1) opposite-spin correlation energy": [[1776, "psivar-CEPA-1-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(1) same-spin correlation energy": [[1776, "psivar-CEPA-1-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(1) singles energy": [[1776, "psivar-CEPA-1-SINGLES-ENERGY", false]], "cepa(1) total energy": [[1776, "psivar-CEPA-1-TOTAL-ENERGY", false]], "cepa(2) correlation energy": [[1776, "psivar-CEPA-2-CORRELATION-ENERGY", false]], "cepa(2) doubles energy": [[1776, "psivar-CEPA-2-DOUBLES-ENERGY", false]], "cepa(2) opposite-spin correlation energy": [[1776, "psivar-CEPA-2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(2) same-spin correlation energy": [[1776, "psivar-CEPA-2-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(2) singles energy": [[1776, "psivar-CEPA-2-SINGLES-ENERGY", false]], "cepa(2) total energy": [[1776, "psivar-CEPA-2-TOTAL-ENERGY", false]], "cepa(3) correlation energy": [[1776, "psivar-CEPA-3-CORRELATION-ENERGY", false]], "cepa(3) doubles energy": [[1776, "psivar-CEPA-3-DOUBLES-ENERGY", false]], "cepa(3) opposite-spin correlation energy": [[1776, "psivar-CEPA-3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cepa(3) same-spin correlation energy": [[1776, "psivar-CEPA-3-SAME-SPIN-CORRELATION-ENERGY", false]], "cepa(3) singles energy": [[1776, "psivar-CEPA-3-SINGLES-ENERGY", false]], "cepa(3) total energy": [[1776, "psivar-CEPA-3-TOTAL-ENERGY", false]], "cepa_level (fnocc)": [[1704, "term-CEPA_LEVEL-FNOCC", true]], "cepa_no_singles (fnocc)": [[1704, "term-CEPA_NO_SINGLES-FNOCC", true]], "cepa_os_scale (occ)": [[1704, "term-CEPA_OS_SCALE-OCC", true]], "cepa_sos_scale (occ)": [[1704, "term-CEPA_SOS_SCALE-OCC", true]], "cepa_ss_scale (occ)": [[1704, "term-CEPA_SS_SCALE-OCC", true]], "cepa_type (occ)": [[1704, "term-CEPA_TYPE-OCC", true]], "cfour": [[1743, "index-0", false]], "cfour error code": [[1776, "psivar-CFOUR-ERROR-CODE", false]], "cfour_abcdtype (cfour)": [[1704, "term-CFOUR_ABCDTYPE-CFOUR", true]], "cfour_active_orbi (cfour)": [[1704, "term-CFOUR_ACTIVE_ORBI-CFOUR", true]], "cfour_anh_algorithm (cfour)": [[1704, "term-CFOUR_ANH_ALGORITHM-CFOUR", true]], "cfour_anh_derivatives (cfour)": [[1704, "term-CFOUR_ANH_DERIVATIVES-CFOUR", true]], "cfour_anh_stepsize (cfour)": [[1704, "term-CFOUR_ANH_STEPSIZE-CFOUR", true]], "cfour_anh_symmetry (cfour)": [[1704, "term-CFOUR_ANH_SYMMETRY-CFOUR", true]], "cfour_anharmonic (cfour)": [[1704, "term-CFOUR_ANHARMONIC-CFOUR", true]], "cfour_ao_ladders (cfour)": [[1704, "term-CFOUR_AO_LADDERS-CFOUR", true]], "cfour_av_scf (cfour)": [[1704, "term-CFOUR_AV_SCF-CFOUR", true]], "cfour_basis (cfour)": [[1704, "term-CFOUR_BASIS-CFOUR", true]], "cfour_bruck_conv (cfour)": [[1704, "term-CFOUR_BRUCK_CONV-CFOUR", true]], "cfour_brueckner (cfour)": [[1704, "term-CFOUR_BRUECKNER-CFOUR", true]], "cfour_cache_recs (cfour)": [[1704, "term-CFOUR_CACHE_RECS-CFOUR", true]], "cfour_calc_level (cfour)": [[1704, "term-CFOUR_CALC_LEVEL-CFOUR", true]], "cfour_cc_conv (cfour)": [[1704, "term-CFOUR_CC_CONV-CFOUR", true]], "cfour_cc_exporder (cfour)": [[1704, "term-CFOUR_CC_EXPORDER-CFOUR", true]], "cfour_cc_extrapolation (cfour)": [[1704, "term-CFOUR_CC_EXTRAPOLATION-CFOUR", true]], "cfour_cc_maxcyc (cfour)": [[1704, "term-CFOUR_CC_MAXCYC-CFOUR", true]], "cfour_cc_program (cfour)": [[1704, "term-CFOUR_CC_PROGRAM-CFOUR", true]], "cfour_charge (cfour)": [[1704, "term-CFOUR_CHARGE-CFOUR", true]], "cfour_cis_conv (cfour)": [[1704, "term-CFOUR_CIS_CONV-CFOUR", true]], "cfour_continuum (cfour)": [[1704, "term-CFOUR_CONTINUUM-CFOUR", true]], "cfour_contraction (cfour)": [[1704, "term-CFOUR_CONTRACTION-CFOUR", true]], "cfour_convergence (cfour)": [[1704, "term-CFOUR_CONVERGENCE-CFOUR", true]], "cfour_coordinates (cfour)": [[1704, "term-CFOUR_COORDINATES-CFOUR", true]], "cfour_core_orbitals (cfour)": [[1704, "term-CFOUR_CORE_ORBITALS-CFOUR", true]], "cfour_cphf_conver (cfour)": [[1704, "term-CFOUR_CPHF_CONVER-CFOUR", true]], "cfour_cphf_maxcyc (cfour)": [[1704, "term-CFOUR_CPHF_MAXCYC-CFOUR", true]], "cfour_curvilinear (cfour)": [[1704, "term-CFOUR_CURVILINEAR-CFOUR", true]], "cfour_dboc (cfour)": [[1704, "term-CFOUR_DBOC-CFOUR", true]], "cfour_dct (cfour)": [[1704, "term-CFOUR_DCT-CFOUR", true]], "cfour_deriv_level (cfour)": [[1704, "term-CFOUR_DERIV_LEVEL-CFOUR", true]], "cfour_diff_type (cfour)": [[1704, "term-CFOUR_DIFF_TYPE-CFOUR", true]], "cfour_dropmo (cfour)": [[1704, "term-CFOUR_DROPMO-CFOUR", true]], "cfour_ecp (cfour)": [[1704, "term-CFOUR_ECP-CFOUR", true]], "cfour_eigenvector (cfour)": [[1704, "term-CFOUR_EIGENVECTOR-CFOUR", true]], "cfour_el_anharm (cfour)": [[1704, "term-CFOUR_EL_ANHARM-CFOUR", true]], "cfour_eom_nonit (cfour)": [[1704, "term-CFOUR_EOM_NONIT-CFOUR", true]], "cfour_estate_conv (cfour)": [[1704, "term-CFOUR_ESTATE_CONV-CFOUR", true]], "cfour_estate_maxcyc (cfour)": [[1704, "term-CFOUR_ESTATE_MAXCYC-CFOUR", true]], "cfour_estate_prop (cfour)": [[1704, "term-CFOUR_ESTATE_PROP-CFOUR", true]], "cfour_estate_sym (cfour)": [[1704, "term-CFOUR_ESTATE_SYM-CFOUR", true]], "cfour_estate_trans (cfour)": [[1704, "term-CFOUR_ESTATE_TRANS-CFOUR", true]], "cfour_eval_hess (cfour)": [[1704, "term-CFOUR_EVAL_HESS-CFOUR", true]], "cfour_excitation (cfour)": [[1704, "term-CFOUR_EXCITATION-CFOUR", true]], "cfour_excite (cfour)": [[1704, "term-CFOUR_EXCITE-CFOUR", true]], "cfour_fc_field (cfour)": [[1704, "term-CFOUR_FC_FIELD-CFOUR", true]], "cfour_fd_calctype (cfour)": [[1704, "term-CFOUR_FD_CALCTYPE-CFOUR", true]], "cfour_fd_irreps (cfour)": [[1704, "term-CFOUR_FD_IRREPS-CFOUR", true]], "cfour_fd_project (cfour)": [[1704, "term-CFOUR_FD_PROJECT-CFOUR", true]], "cfour_fd_stepsize (cfour)": [[1704, "term-CFOUR_FD_STEPSIZE-CFOUR", true]], "cfour_fd_usegroup (cfour)": [[1704, "term-CFOUR_FD_USEGROUP-CFOUR", true]], "cfour_file_recsiz (cfour)": [[1704, "term-CFOUR_FILE_RECSIZ-CFOUR", true]], "cfour_file_stripe (cfour)": [[1704, "term-CFOUR_FILE_STRIPE-CFOUR", true]], "cfour_finite_perturbation (cfour)": [[1704, "term-CFOUR_FINITE_PERTURBATION-CFOUR", true]], "cfour_fock (cfour)": [[1704, "term-CFOUR_FOCK-CFOUR", true]], "cfour_freq_algorithm (cfour)": [[1704, "term-CFOUR_FREQ_ALGORITHM-CFOUR", true]], "cfour_frozen_core (cfour)": [[1704, "term-CFOUR_FROZEN_CORE-CFOUR", true]], "cfour_frozen_virt (cfour)": [[1704, "term-CFOUR_FROZEN_VIRT-CFOUR", true]], "cfour_gamma_abcd (cfour)": [[1704, "term-CFOUR_GAMMA_ABCD-CFOUR", true]], "cfour_genbas_1 (cfour)": [[1704, "term-CFOUR_GENBAS_1-CFOUR", true]], "cfour_genbas_2 (cfour)": [[1704, "term-CFOUR_GENBAS_2-CFOUR", true]], "cfour_genbas_3 (cfour)": [[1704, "term-CFOUR_GENBAS_3-CFOUR", true]], "cfour_genbas_4 (cfour)": [[1704, "term-CFOUR_GENBAS_4-CFOUR", true]], "cfour_geo_conv (cfour)": [[1704, "term-CFOUR_GEO_CONV-CFOUR", true]], "cfour_geo_maxcyc (cfour)": [[1704, "term-CFOUR_GEO_MAXCYC-CFOUR", true]], "cfour_geo_maxstep (cfour)": [[1704, "term-CFOUR_GEO_MAXSTEP-CFOUR", true]], "cfour_geo_method (cfour)": [[1704, "term-CFOUR_GEO_METHOD-CFOUR", true]], "cfour_giao (cfour)": [[1704, "term-CFOUR_GIAO-CFOUR", true]], "cfour_grid (cfour)": [[1704, "term-CFOUR_GRID-CFOUR", true]], "cfour_guess (cfour)": [[1704, "term-CFOUR_GUESS-CFOUR", true]], "cfour_hbar (cfour)": [[1704, "term-CFOUR_HBAR-CFOUR", true]], "cfour_hfstability (cfour)": [[1704, "term-CFOUR_HFSTABILITY-CFOUR", true]], "cfour_incore (cfour)": [[1704, "term-CFOUR_INCORE-CFOUR", true]], "cfour_input_mrcc (cfour)": [[1704, "term-CFOUR_INPUT_MRCC-CFOUR", true]], "cfour_integrals (cfour)": [[1704, "term-CFOUR_INTEGRALS-CFOUR", true]], "cfour_joda_print (cfour)": [[1704, "term-CFOUR_JODA_PRINT-CFOUR", true]], "cfour_lineq_conv (cfour)": [[1704, "term-CFOUR_LINEQ_CONV-CFOUR", true]], "cfour_lineq_maxcy (cfour)": [[1704, "term-CFOUR_LINEQ_MAXCY-CFOUR", true]], "cfour_lineq_type (cfour)": [[1704, "term-CFOUR_LINEQ_TYPE-CFOUR", true]], "cfour_lock_orbocc (cfour)": [[1704, "term-CFOUR_LOCK_ORBOCC-CFOUR", true]], "cfour_maxstep (cfour)": [[1704, "term-CFOUR_MAXSTEP-CFOUR", true]], "cfour_mem_unit (cfour)": [[1704, "term-CFOUR_MEM_UNIT-CFOUR", true]], "cfour_memory_size (cfour)": [[1704, "term-CFOUR_MEMORY_SIZE-CFOUR", true]], "cfour_method (cfour)": [[1704, "term-CFOUR_METHOD-CFOUR", true]], "cfour_mrcc (cfour)": [[1704, "term-CFOUR_MRCC-CFOUR", true]], "cfour_multiplicity (cfour)": [[1704, "term-CFOUR_MULTIPLICITY-CFOUR", true]], "cfour_nacoupling (cfour)": [[1704, "term-CFOUR_NACOUPLING-CFOUR", true]], "cfour_negeval (cfour)": [[1704, "term-CFOUR_NEGEVAL-CFOUR", true]], "cfour_newnorm (cfour)": [[1704, "term-CFOUR_NEWNORM-CFOUR", true]], "cfour_nonhf (cfour)": [[1704, "term-CFOUR_NONHF-CFOUR", true]], "cfour_ntop_tamp (cfour)": [[1704, "term-CFOUR_NTOP_TAMP-CFOUR", true]], "cfour_occupation (cfour)": [[1704, "term-CFOUR_OCCUPATION-CFOUR", true]], "cfour_omp_num_threads (cfour)": [[1704, "term-CFOUR_OMP_NUM_THREADS-CFOUR", true]], "cfour_open-shell (cfour)": [[1704, "term-CFOUR_OPEN-SHELL-CFOUR", true]], "cfour_opt_maxcyc (cfour)": [[1704, "term-CFOUR_OPT_MAXCYC-CFOUR", true]], "cfour_orbitals (cfour)": [[1704, "term-CFOUR_ORBITALS-CFOUR", true]], "cfour_pert_orb (cfour)": [[1704, "term-CFOUR_PERT_ORB-CFOUR", true]], "cfour_points (cfour)": [[1704, "term-CFOUR_POINTS-CFOUR", true]], "cfour_print (cfour)": [[1704, "term-CFOUR_PRINT-CFOUR", true]], "cfour_prop_integral (cfour)": [[1704, "term-CFOUR_PROP_INTEGRAL-CFOUR", true]], "cfour_props (cfour)": [[1704, "term-CFOUR_PROPS-CFOUR", true]], "cfour_qrhf_general (cfour)": [[1704, "term-CFOUR_QRHF_GENERAL-CFOUR", true]], "cfour_qrhf_orbital (cfour)": [[1704, "term-CFOUR_QRHF_ORBITAL-CFOUR", true]], "cfour_qrhfgues (cfour)": [[1704, "term-CFOUR_QRHFGUES-CFOUR", true]], "cfour_raman_int (cfour)": [[1704, "term-CFOUR_RAMAN_INT-CFOUR", true]], "cfour_raman_orb (cfour)": [[1704, "term-CFOUR_RAMAN_ORB-CFOUR", true]], "cfour_rdo (cfour)": [[1704, "term-CFOUR_RDO-CFOUR", true]], "cfour_reference (cfour)": [[1704, "term-CFOUR_REFERENCE-CFOUR", true]], "cfour_relativistic (cfour)": [[1704, "term-CFOUR_RELATIVISTIC-CFOUR", true]], "cfour_relax_dens (cfour)": [[1704, "term-CFOUR_RELAX_DENS-CFOUR", true]], "cfour_res_raman (cfour)": [[1704, "term-CFOUR_RES_RAMAN-CFOUR", true]], "cfour_restart_cc (cfour)": [[1704, "term-CFOUR_RESTART_CC-CFOUR", true]], "cfour_rot_evec (cfour)": [[1704, "term-CFOUR_ROT_EVEC-CFOUR", true]], "cfour_save_ints (cfour)": [[1704, "term-CFOUR_SAVE_INTS-CFOUR", true]], "cfour_scale_on (cfour)": [[1704, "term-CFOUR_SCALE_ON-CFOUR", true]], "cfour_scf_conv (cfour)": [[1704, "term-CFOUR_SCF_CONV-CFOUR", true]], "cfour_scf_damping (cfour)": [[1704, "term-CFOUR_SCF_DAMPING-CFOUR", true]], "cfour_scf_exporder (cfour)": [[1704, "term-CFOUR_SCF_EXPORDER-CFOUR", true]], "cfour_scf_expstart (cfour)": [[1704, "term-CFOUR_SCF_EXPSTART-CFOUR", true]], "cfour_scf_extrapolation (cfour)": [[1704, "term-CFOUR_SCF_EXTRAPOLATION-CFOUR", true]], "cfour_scf_maxcyc (cfour)": [[1704, "term-CFOUR_SCF_MAXCYC-CFOUR", true]], "cfour_sd_field (cfour)": [[1704, "term-CFOUR_SD_FIELD-CFOUR", true]], "cfour_spherical (cfour)": [[1704, "term-CFOUR_SPHERICAL-CFOUR", true]], "cfour_spin_flip (cfour)": [[1704, "term-CFOUR_SPIN_FLIP-CFOUR", true]], "cfour_spin_orbit (cfour)": [[1704, "term-CFOUR_SPIN_ORBIT-CFOUR", true]], "cfour_spin_scal (cfour)": [[1704, "term-CFOUR_SPIN_SCAL-CFOUR", true]], "cfour_spinrotation (cfour)": [[1704, "term-CFOUR_SPINROTATION-CFOUR", true]], "cfour_subgroup (cfour)": [[1704, "term-CFOUR_SUBGROUP-CFOUR", true]], 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"term-CFOUR_XFORM_TOL-CFOUR", true]], "cfour_yfield (cfour)": [[1704, "term-CFOUR_YFIELD-CFOUR", true]], "cfour_zfield (cfour)": [[1704, "term-CFOUR_ZFIELD-CFOUR", true]], "cg_solver() (in module psi4.driver.p4util)": [[335, "psi4.driver.p4util.cg_solver", false]], "chain_dot() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.chain_dot", false]], "change_file_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.change_file_namespace", false]], "char_table() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.char_table", false]], "character() (psi4.core.irreduciblerepresentation method)": [[91, "psi4.core.IrreducibleRepresentation.character", false]], "charactertable (class in psi4.core)": [[17, "psi4.core.CharacterTable", false]], "charge": [[1833, "index-2", false]], "charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.charge", false]], "charge-transfer": [[1837, "index-4", false]], "check_phases() (psi4.core.hf method)": [[84, "psi4.core.HF.check_phases", false]], "chemps2": [[1746, "index-0", false]], "cholesky (dfocc)": [[1704, "term-CHOLESKY-DFOCC", true]], "cholesky_factorize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.cholesky_factorize", false]], "cholesky_tolerance (dfocc)": [[1704, "term-CHOLESKY_TOLERANCE-DFOCC", true]], "cholesky_tolerance (fnocc)": [[1704, "term-CHOLESKY_TOLERANCE-FNOCC", true]], "cholesky_tolerance (scf)": [[1704, "term-CHOLESKY_TOLERANCE-SCF", true]], "ci": [[1755, "index-0", false], [1755, "index-1", false], [1755, "index-2", false], [1755, "index-3", false], [1755, "index-4", false], [1755, "index-5", false], [1789, "index-2", false]], "ci correlation energy": [[1776, "psivar-CI-CORRELATION-ENERGY", false]], "ci dipole": [[1776, "psivar-CI-DIPOLE", false]], "ci quadrupole": [[1776, "psivar-CI-QUADRUPOLE", false]], "ci root n -> root m dipole": [[1776, "psivar-CI-ROOT-n-ROOT-m-DIPOLE", false]], "ci root n -> root m quadrupole": [[1776, 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"term-CI_TYPE-GLOBALS", true]], "ciblks_print (detci)": [[1704, "term-CIBLKS_PRINT-DETCI", true]], "cin correlation energy": [[1776, "psivar-CIn-CORRELATION-ENERGY", false]], "cin total energy": [[1776, "psivar-CIn-TOTAL-ENERGY", false]], "cisd correlation energy": [[1776, "psivar-CISD-CORRELATION-ENERGY", false]], "cisd dipole": [[1776, "psivar-CISD-DIPOLE", false]], "cisd doubles energy": [[1776, "psivar-CISD-DOUBLES-ENERGY", false]], "cisd opposite-spin correlation energy": [[1776, "psivar-CISD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "cisd quadrupole": [[1776, "psivar-CISD-QUADRUPOLE", false]], "cisd same-spin correlation energy": [[1776, "psivar-CISD-SAME-SPIN-CORRELATION-ENERGY", false]], "cisd singles energy": [[1776, "psivar-CISD-SINGLES-ENERGY", false]], "cisd total energy": [[1776, "psivar-CISD-TOTAL-ENERGY", false]], "cisdt correlation energy": [[1776, "psivar-CISDT-CORRELATION-ENERGY", false]], "cisdt total energy": [[1776, "psivar-CISDT-TOTAL-ENERGY", false]], "cisdtq 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"compute_spin_contamination() (psi4.core.hf method)": [[84, "psi4.core.HF.compute_spin_contamination", false]], "compute_state_transfer() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.compute_state_transfer", false]], "compute_thc_factorization() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.compute_thc_factorization", false]], "compute_triples (fnocc)": [[1704, "term-COMPUTE_TRIPLES-FNOCC", true]], "compute_v() (psi4.core.vbase method)": [[147, "psi4.core.VBase.compute_V", false]], "compute_vx() (psi4.core.vbase method)": [[147, "psi4.core.VBase.compute_Vx", false]], "computed (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.computed", false]], "computed_shells_per_iter() (psi4.core.jk method)": [[92, "psi4.core.JK.computed_shells_per_iter", false]], "computeexternexterninteraction() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.computeExternExternInteraction", false]], 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"converged (psi4.core.localizer attribute)": [[97, "psi4.core.Localizer.converged", false]], "convergence criteria": [[1802, "index-3", false]], "convergenceerror": [[266, "psi4.driver.ConvergenceError", false]], "coord() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.coord", false]], "copy() (psi4.core.civector method)": [[12, "psi4.core.CIVector.copy", false]], "copy() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.copy", false]], "copy() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.copy", false]], "copy() (psi4.core.vector method)": [[148, "psi4.core.Vector.copy", false]], "copy_file_from_scratch() (in module psi4.driver)": [[288, "psi4.driver.copy_file_from_scratch", false]], "copy_file_from_scratch() (in module psi4.driver.p4util)": [[339, "psi4.driver.p4util.copy_file_from_scratch", false]], "copy_file_to_scratch() (in module psi4.driver)": [[289, "psi4.driver.copy_file_to_scratch", false]], "copy_file_to_scratch() (in module psi4.driver.p4util)": [[340, "psi4.driver.p4util.copy_file_to_scratch", false]], "copy_lower_to_upper() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.copy_lower_to_upper", false]], "copy_upper_to_lower() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.copy_upper_to_lower", false]], "core_hamiltonian_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.core_hamiltonian_grad", false]], "corl_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.corl_xtpl_helgaker_2", false]], "corr_ansatz (psimrcc)": [[1704, "term-CORR_ANSATZ-PSIMRCC", true]], "corr_ccsd_t (psimrcc)": [[1704, "term-CORR_CCSD_T-PSIMRCC", true]], "corr_charge (psimrcc)": [[1704, "term-CORR_CHARGE-PSIMRCC", true]], "corr_multp (psimrcc)": [[1704, "term-CORR_MULTP-PSIMRCC", true]], "corr_wfn (psimrcc)": [[1704, "term-CORR_WFN-PSIMRCC", true]], "correlated (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.Correlated", false]], "correlationfactor (class in psi4.core)": [[19, "psi4.core.CorrelationFactor", false]], "correlationtable (class in psi4.core)": [[20, "psi4.core.CorrelationTable", false]], "cosmo": [[1754, "index-0", false]], "cosx_basis_tolerance (scf)": [[1704, "term-COSX_BASIS_TOLERANCE-SCF", true]], "cosx_density_tolerance (scf)": [[1704, "term-COSX_DENSITY_TOLERANCE-SCF", true]], "cosx_ints_tolerance (scf)": [[1704, "term-COSX_INTS_TOLERANCE-SCF", true]], "cosx_maxiter_final (scf)": [[1704, "term-COSX_MAXITER_FINAL-SCF", true]], "cosx_overlap_fitting (scf)": [[1704, "term-COSX_OVERLAP_FITTING-SCF", true]], "cosx_pruning_scheme (scf)": [[1704, "term-COSX_PRUNING_SCHEME-SCF", true]], "cosx_radial_points_final (scf)": [[1704, "term-COSX_RADIAL_POINTS_FINAL-SCF", true]], "cosx_radial_points_initial (scf)": [[1704, "term-COSX_RADIAL_POINTS_INITIAL-SCF", true]], "cosx_spherical_points_final (scf)": [[1704, "term-COSX_SPHERICAL_POINTS_FINAL-SCF", true]], "cosx_spherical_points_initial (scf)": [[1704, "term-COSX_SPHERICAL_POINTS_INITIAL-SCF", true]], "cotton-ordering": [[1833, "index-6", false]], "coulomb() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.coulomb", false]], "count() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.count", false]], "counterpoise correction": [[1794, "index-1", false]], "coupled_induction (sapt)": [[1704, "term-COUPLED_INDUCTION-SAPT", true]], "coupling (psimrcc)": [[1704, "term-COUPLING-PSIMRCC", true]], "coupling_terms (psimrcc)": [[1704, "term-COUPLING_TERMS-PSIMRCC", true]], "covalent_connect (optking)": [[1704, "term-COVALENT_CONNECT-OPTKING", true]], "cp": [[1794, "index-1", false]], "cp (psi4.driver.driver_nbody.bsseenum attribute)": [[1794, "psi4.driver.driver_nbody.BsseEnum.cp", false]], "cp-corrected 2-body interaction energy": [[1776, "psivar-CP-CORRECTED-2-BODY-INTERACTION-ENERGY", false]], "cphf_converged() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_converged", false]], "cphf_hx() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_Hx", false]], "cphf_mem_safety_factor (cphf)": [[1704, "term-CPHF_MEM_SAFETY_FACTOR-CPHF", true]], "cphf_r_convergence (fisapt)": [[1704, "term-CPHF_R_CONVERGENCE-FISAPT", true]], "cphf_r_convergence (sapt)": [[1704, "term-CPHF_R_CONVERGENCE-SAPT", true]], "cphf_solve() (psi4.core.hf method)": [[84, "psi4.core.HF.cphf_solve", false]], "cphf_tasks (cphf)": [[1704, "term-CPHF_TASKS-CPHF", true]], "cppe": [[1749, "index-0", false]], "crashclean() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.crashclean", false]], "cray_add_rpath": [[1738, "envvar-CRAY_ADD_RPATH", false]], "craype_link_type": [[1738, "envvar-CRAYPE_LINK_TYPE", false]], "create_matrices() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.create_matrices", false]], "create_matrices() (psi4.core.multipolesymmetry method)": [[108, "psi4.core.MultipoleSymmetry.create_matrices", false]], "create_matrix() (psi4.core.matrixfactory method)": [[101, "psi4.core.MatrixFactory.create_matrix", false]], "create_plugin() (in module psi4.driver)": [[290, "psi4.driver.create_plugin", false]], "create_psi4_string_from_molecule() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.create_psi4_string_from_molecule", false]], "cross() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.cross", false]], "ct() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.Ct", false]], "cube": [[1750, "index-0", false]], "cubeprop": [[1750, "index-0", false]], "cubeprop() (in module psi4.driver)": [[291, "psi4.driver.cubeprop", false]], "cubeprop() (in module psi4.driver.p4util)": [[341, "psi4.driver.p4util.cubeprop", false]], "cubeprop_basis_functions (globals)": [[1704, "term-CUBEPROP_BASIS_FUNCTIONS-GLOBALS", true]], "cubeprop_filepath (globals)": [[1704, "term-CUBEPROP_FILEPATH-GLOBALS", true]], "cubeprop_isocontour_threshold (globals)": [[1704, "term-CUBEPROP_ISOCONTOUR_THRESHOLD-GLOBALS", true]], "cubeprop_orbitals (globals)": [[1704, "term-CUBEPROP_ORBITALS-GLOBALS", true]], "cubeprop_tasks (globals)": [[1704, "term-CUBEPROP_TASKS-GLOBALS", true]], "cubeproperties (class in psi4.core)": [[21, "psi4.core.CubeProperties", false]], "cubic_basis_tolerance (fisapt)": [[1704, "term-CUBIC_BASIS_TOLERANCE-FISAPT", true]], "cubic_basis_tolerance (globals)": [[1704, "term-CUBIC_BASIS_TOLERANCE-GLOBALS", true]], "cubic_block_max_points (fisapt)": [[1704, "term-CUBIC_BLOCK_MAX_POINTS-FISAPT", true]], "cubic_block_max_points (globals)": [[1704, "term-CUBIC_BLOCK_MAX_POINTS-GLOBALS", true]], "cubic_grid_overage (fisapt)": [[1704, "term-CUBIC_GRID_OVERAGE-FISAPT", true]], "cubic_grid_overage (globals)": [[1704, "term-CUBIC_GRID_OVERAGE-GLOBALS", true]], "cubic_grid_spacing (fisapt)": [[1704, "term-CUBIC_GRID_SPACING-FISAPT", true]], "cubic_grid_spacing (globals)": [[1704, "term-CUBIC_GRID_SPACING-GLOBALS", true]], "cuhf (class in psi4.core)": [[14, "psi4.core.CUHF", false]], "current correlation energy": [[1776, "psivar-CURRENT-CORRELATION-ENERGY", false]], "current dipole": [[1776, "psivar-CURRENT-DIPOLE", false]], "current dipole gradient": [[1776, "psivar-CURRENT-DIPOLE-GRADIENT", false]], "current energy": [[1776, "psivar-CURRENT-ENERGY", false]], "current gradient": [[1776, "psivar-CURRENT-GRADIENT", false]], "current hessian": [[1776, "psivar-CURRENT-HESSIAN", false]], "current reference energy": [[1776, "psivar-CURRENT-REFERENCE-ENERGY", false]], "current_afock() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.current_AFock", false]], "current_ci_energy() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.current_ci_energy", false]], "current_docc_energy() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.current_docc_energy", false]], "current_ifock() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.current_IFock", false]], "current_total_energy() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.current_total_energy", false]], "custom scs-lccd correlation energy": [[1776, "psivar-CUSTOM-SCS-LCCD-CORRELATION-ENERGY", false]], "custom scs-lccd total energy": [[1776, "psivar-CUSTOM-SCS-LCCD-TOTAL-ENERGY", false]], "custom scs-mp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP2-CORRELATION-ENERGY", false]], "custom scs-mp2 total energy": [[1776, "psivar-CUSTOM-SCS-MP2-TOTAL-ENERGY", false]], "custom scs-mp2.5 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP2.5-CORRELATION-ENERGY", false]], "custom scs-mp2.5 total energy": [[1776, "psivar-CUSTOM-SCS-MP2.5-TOTAL-ENERGY", false]], "custom scs-mp3 correlation energy": [[1776, "psivar-CUSTOM-SCS-MP3-CORRELATION-ENERGY", false]], "custom scs-mp3 total energy": [[1776, "psivar-CUSTOM-SCS-MP3-TOTAL-ENERGY", false]], "custom scs-olccd correlation energy": [[1776, "psivar-CUSTOM-SCS-OLCCD-CORRELATION-ENERGY", false]], "custom scs-olccd total energy": [[1776, "psivar-CUSTOM-SCS-OLCCD-TOTAL-ENERGY", false]], "custom scs-omp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP2-CORRELATION-ENERGY", false]], "custom scs-omp2 total energy": [[1776, "psivar-CUSTOM-SCS-OMP2-TOTAL-ENERGY", false]], "custom scs-omp2.5 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP2.5-CORRELATION-ENERGY", false]], "custom scs-omp2.5 total energy": [[1776, "psivar-CUSTOM-SCS-OMP2.5-TOTAL-ENERGY", false]], "custom scs-omp3 correlation energy": [[1776, "psivar-CUSTOM-SCS-OMP3-CORRELATION-ENERGY", false]], "custom scs-omp3 total energy": [[1776, "psivar-CUSTOM-SCS-OMP3-TOTAL-ENERGY", false]], "custom scs-oremp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-OREMP2-CORRELATION-ENERGY", false]], "custom scs-oremp2 total energy": [[1776, "psivar-CUSTOM-SCS-OREMP2-TOTAL-ENERGY", false]], "custom scs-remp2 correlation energy": [[1776, "psivar-CUSTOM-SCS-REMP2-CORRELATION-ENERGY", false]], "custom scs-remp2 total energy": [[1776, "psivar-CUSTOM-SCS-REMP2-TOTAL-ENERGY", false]], "custom_coords (optking)": [[1704, "term-CUSTOM_COORDS-OPTKING", true]], "cutoff (dfocc)": [[1704, "term-CUTOFF-DFOCC", true]], "cutoff (occ)": [[1704, "term-CUTOFF-OCC", true]], "cutoff_amps_print (adc)": [[1704, "term-CUTOFF_AMPS_PRINT-ADC", true]], "d() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.d", false]], "d() (psi4.core.jk method)": [[92, "psi4.core.JK.D", false]], "d_conv (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.d_conv", false]], "d_convergence (mcscf)": [[1704, "term-D_CONVERGENCE-MCSCF", true]], "d_convergence (scf)": [[1704, "term-D_CONVERGENCE-SCF", true]], "d_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.D_vector", false]], "da() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Da", false]], "da() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da", false]], "da_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Da_subset", false]], "damp_induced (pe)": [[1704, "term-DAMP_INDUCED-PE", true]], "damp_multipole (pe)": [[1704, "term-DAMP_MULTIPOLE-PE", true]], "damping": [[1838, "index-2", false]], "damping_convergence (scf)": [[1704, "term-DAMPING_CONVERGENCE-SCF", true]], "damping_factor_induced (pe)": [[1704, "term-DAMPING_FACTOR_INDUCED-PE", true]], "damping_factor_multipole (pe)": [[1704, "term-DAMPING_FACTOR_MULTIPOLE-PE", true]], "damping_percentage (dct)": [[1704, "term-DAMPING_PERCENTAGE-DCT", true]], "damping_percentage (psimrcc)": [[1704, "term-DAMPING_PERCENTAGE-PSIMRCC", true]], "damping_percentage (scf)": [[1704, "term-DAMPING_PERCENTAGE-SCF", true]], "damping_update() (psi4.core.hf method)": [[84, "psi4.core.HF.damping_update", false]], "dao() (psi4.core.vbase method)": [[147, "psi4.core.VBase.Dao", false]], "dashcoeff_supplement (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashcoeff_supplement", false]], "dashcoeff_supplement (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashcoeff_supplement", false]], "dashlevel (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashlevel", false]], "dashlevel (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel", false]], "dashlevel_citation (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashlevel_citation", false]], "dashlevel_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashlevel_citation", false]], "dashparams (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashparams", false]], "dashparams (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams", false]], "dashparams_citation (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.dashparams_citation", false]], "dashparams_citation (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.dashparams_citation", false]], "dasum() (in module psi4.core)": [[22, "psi4.core.DASUM", false]], "database()": [[1752, "index-0", false], [1752, "index-3", false], [1752, "index-4", false], [1835, "index-0", false]], "database() (in module psi4.driver.wrapper_database)": [[1752, "psi4.driver.wrapper_database.database", false]], "davidson_solver() (in module psi4.driver.p4util)": [[342, "psi4.driver.p4util.davidson_solver", false]], "daxpy() (in module psi4.core)": [[23, "psi4.core.DAXPY", false]], "db()": [[1752, "index-0", false]], "db() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.Db", false]], "db() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db", false]], "db_name database mean absolute deviation": [[1776, "psivar-db_name-DATABASE-MEAN-ABSOLUTE-DEVIATION", false]], "db_name database mean signed deviation": [[1776, "psivar-db_name-DATABASE-MEAN-SIGNED-DEVIATION", false]], "db_name database root-mean-square deviation": [[1776, "psivar-db_name-DATABASE-ROOT-MEAN-SQUARE-DEVIATION", false]], "db_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Db_subset", false]], "dcalc() (psi4.core.civector method)": [[12, "psi4.core.CIVector.dcalc", false]], "dcopy() (in module psi4.core)": [[24, "psi4.core.DCOPY", false]], "dct": [[1753, "index-0", false]], "dct lambda energy": [[1776, "psivar-DCT-LAMBDA-ENERGY", false]], "dct scf energy": [[1776, "psivar-DCT-SCF-ENERGY", false]], "dct three-particle energy": [[1776, "psivar-DCT-THREE-PARTICLE-ENERGY", false]], "dct total energy": [[1776, "psivar-DCT-TOTAL-ENERGY", false]], "dct() (in module psi4.core)": [[173, "psi4.core.dct", false]], "dct_functional (dct)": [[1704, "term-DCT_FUNCTIONAL-DCT", true]], "dct_guess (dct)": [[1704, "term-DCT_GUESS-DCT", true]], "dct_type (dct)": [[1704, "term-DCT_TYPE-DCT", true]], "dd solvation energy": [[1776, "psivar-DD-SOLVATION-ENERGY", false]], "dd_density_integral() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.dd_density_integral", false]], "ddot() (in module psi4.core)": [[25, "psi4.core.DDOT", false]], "ddx": [[1754, "index-0", false]], "ddx (globals)": [[1704, "term-DDX-GLOBALS", true]], "ddx_diis_max_vecs (ddx)": [[1704, "term-DDX_DIIS_MAX_VECS-DDX", true]], "ddx_eta (ddx)": [[1704, "term-DDX_ETA-DDX", true]], "ddx_fmm (ddx)": [[1704, "term-DDX_FMM-DDX", true]], "ddx_fmm_local_lmax (ddx)": [[1704, "term-DDX_FMM_LOCAL_LMAX-DDX", true]], "ddx_fmm_multipole_lmax (ddx)": [[1704, "term-DDX_FMM_MULTIPOLE_LMAX-DDX", true]], "ddx_incore (ddx)": [[1704, "term-DDX_INCORE-DDX", true]], "ddx_lmax (ddx)": [[1704, "term-DDX_LMAX-DDX", true]], "ddx_logfile (ddx)": [[1704, "term-DDX_LOGFILE-DDX", true]], "ddx_maxiter (ddx)": [[1704, "term-DDX_MAXITER-DDX", true]], "ddx_model (ddx)": [[1704, "term-DDX_MODEL-DDX", true]], "ddx_n_lebedev (ddx)": [[1704, "term-DDX_N_LEBEDEV-DDX", true]], "ddx_radii (ddx)": [[1704, "term-DDX_RADII-DDX", true]], "ddx_radii_scaling (ddx)": [[1704, "term-DDX_RADII_SCALING-DDX", true]], "ddx_radii_set (ddx)": [[1704, "term-DDX_RADII_SET-DDX", true]], "ddx_shift (ddx)": [[1704, "term-DDX_SHIFT-DDX", true]], "ddx_solute_radial_points (ddx)": [[1704, "term-DDX_SOLUTE_RADIAL_POINTS-DDX", true]], "ddx_solute_spherical_points (ddx)": [[1704, "term-DDX_SOLUTE_SPHERICAL_POINTS-DDX", true]], "ddx_solvation_convergence (ddx)": [[1704, "term-DDX_SOLVATION_CONVERGENCE-DDX", true]], "ddx_solvent (ddx)": [[1704, "term-DDX_SOLVENT-DDX", true]], "ddx_solvent_epsilon (ddx)": [[1704, "term-DDX_SOLVENT_EPSILON-DDX", true]], "ddx_solvent_epsilon_optical (ddx)": [[1704, "term-DDX_SOLVENT_EPSILON_OPTICAL-DDX", true]], "ddx_solvent_kappa (ddx)": [[1704, "term-DDX_SOLVENT_KAPPA-DDX", true]], "deactivate_all_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.deactivate_all_fragments", false]], "debug (ccdensity)": [[1704, "term-DEBUG-CCDENSITY", true]], "debug (cphf)": [[1704, "term-DEBUG-CPHF", true]], "debug (globals)": [[1704, "term-DEBUG-GLOBALS", true]], "deep_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.deep_copy", false]], "default (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.Default", false]], "default auxiliary": [[1732, "index-0", false]], "defines (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.defines", false]], "degen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.degen", false]], "del_array_variable() (in module psi4.core)": [[174, "psi4.core.del_array_variable", false]], "del_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_array_variable", false]], "del_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_potential_variable", false]], "del_scalar_variable() (in module psi4.core)": [[175, "psi4.core.del_scalar_variable", false]], "del_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_scalar_variable", false]], "del_variable() (in module psi4.core)": [[176, "psi4.core.del_variable", false]], "del_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.del_variable", false]], "delete_tei (cctransort)": [[1704, "term-DELETE_TEI-CCTRANSORT", true]], "delta correction": [[1740, "index-0", false]], "delta() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.delta", false]], "denominator_algorithm (sapt)": [[1704, "term-DENOMINATOR_ALGORITHM-SAPT", true]], "denominator_delta (sapt)": [[1704, "term-DENOMINATOR_DELTA-SAPT", true]], "denominator_occ() (psi4.core.laplacedenominator method)": [[95, "psi4.core.LaplaceDenominator.denominator_occ", false]], "denominator_occ() (psi4.core.tlaplacedenominator method)": [[140, "psi4.core.TLaplaceDenominator.denominator_occ", false]], "denominator_vir() (psi4.core.laplacedenominator method)": [[95, "psi4.core.LaplaceDenominator.denominator_vir", false]], "denominator_vir() (psi4.core.tlaplacedenominator method)": [[140, "psi4.core.TLaplaceDenominator.denominator_vir", false]], "density-fitting": [[1756, "index-0", false], [1771, "index-1", false]], "density_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.density_cutoff", false]], "density_cutoff() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.density_cutoff", false]], "density_integral() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.density_integral", false]], "density_tolerance() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.density_tolerance", false]], "deriv (class in psi4.core)": [[61, "psi4.core.Deriv", false]], "deriv() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.deriv", false]], "deriv() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.deriv", false]], "derivcalctype (class in psi4.core)": [[62, "psi4.core.DerivCalcType", false]], "dertype (efp)": [[1704, "term-DERTYPE-EFP", true]], "dertype (globals)": [[1704, "term-DERTYPE-GLOBALS", true]], "descending (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.Descending", false]], "description (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.description", false]], "description (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.description", false]], "description() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.description", false]], "description() (psi4.core.functional method)": [[80, "psi4.core.Functional.description", false]], "description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.description", false]], "detci avg dvec norm": [[1776, "psivar-DETCI-AVG-DVEC-NORM", false]], "detci() (in module psi4.core)": [[177, "psi4.core.detci", false]], "detci_freeze_core (detci)": [[1704, "term-DETCI_FREEZE_CORE-DETCI", true]], "df-ccsd(t)": [[1771, "index-1", false]], "df-mp2": [[1756, "index-0", false], [1756, "index-1", false]], "df_basis_cc (fnocc)": [[1704, "term-DF_BASIS_CC-FNOCC", true]], "df_basis_cc (globals)": [[1704, "term-DF_BASIS_CC-GLOBALS", true]], "df_basis_dct (dct)": [[1704, "term-DF_BASIS_DCT-DCT", true]], "df_basis_elst (sapt)": [[1704, "term-DF_BASIS_ELST-SAPT", true]], "df_basis_ep2 (dfep2)": [[1704, "term-DF_BASIS_EP2-DFEP2", true]], "df_basis_guess (scf)": [[1704, "term-DF_BASIS_GUESS-SCF", true]], "df_basis_mcscf (detci)": [[1704, "term-DF_BASIS_MCSCF-DETCI", true]], "df_basis_mp2 (dfmp2)": [[1704, "term-DF_BASIS_MP2-DFMP2", true]], "df_basis_mp2 (dlpno)": [[1704, "term-DF_BASIS_MP2-DLPNO", true]], "df_basis_sad (scf)": [[1704, "term-DF_BASIS_SAD-SCF", true]], "df_basis_sapt (sapt)": [[1704, "term-DF_BASIS_SAPT-SAPT", true]], "df_basis_scf (cphf)": [[1704, "term-DF_BASIS_SCF-CPHF", true]], "df_basis_scf (scf)": [[1704, "term-DF_BASIS_SCF-SCF", true]], "df_bump_r0 (scf)": [[1704, "term-DF_BUMP_R0-SCF", true]], "df_bump_r1 (scf)": [[1704, "term-DF_BUMP_R1-SCF", true]], "df_domains (scf)": [[1704, "term-DF_DOMAINS-SCF", true]], "df_fitting_condition (scf)": [[1704, "term-DF_FITTING_CONDITION-SCF", true]], "df_ints_io (dfmp2)": [[1704, "term-DF_INTS_IO-DFMP2", true]], "df_ints_io (scf)": [[1704, "term-DF_INTS_IO-SCF", true]], "df_ints_num_threads (dfmp2)": [[1704, "term-DF_INTS_NUM_THREADS-DFMP2", true]], "df_ints_num_threads (scf)": [[1704, "term-DF_INTS_NUM_THREADS-SCF", true]], "df_metric (scf)": [[1704, "term-DF_METRIC-SCF", true]], "df_scf_guess (scf)": [[1704, "term-DF_SCF_GUESS-SCF", true]], "df_theta (scf)": [[1704, "term-DF_THETA-SCF", true]], "dfcc (fnocc)": [[1704, "term-DFCC-FNOCC", true]], "dfep2wavefunction (class in psi4.core)": [[26, "psi4.core.DFEP2Wavefunction", false]], "dfh() (psi4.core.memdfjk method)": [[102, "psi4.core.MemDFJK.dfh", false]], "dfhelper (class in psi4.core)": [[27, "psi4.core.DFHelper", false]], "dfmp2() (in module psi4.core)": [[178, "psi4.core.dfmp2", false]], "dfmp2_mem_factor (dfmp2)": [[1704, "term-DFMP2_MEM_FACTOR-DFMP2", true]], "dfmp2_p2_tolerance (dfmp2)": [[1704, "term-DFMP2_P2_TOLERANCE-DFMP2", true]], "dfmp2_p_tolerance (dfmp2)": [[1704, "term-DFMP2_P_TOLERANCE-DFMP2", true]], "dfocc() (in module psi4.core)": [[179, "psi4.core.dfocc", false]], "dfsomcscf (class in psi4.core)": [[28, "psi4.core.DFSOMCSCF", false]], "dft": [[1757, "index-0", false], [1758, "index-0", false], [1784, "index-0", false]], "dft dipole gradient": [[1776, "psivar-DFT-DIPOLE-GRADIENT", false]], "dft functional total energy": [[1776, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", false]], "dft total energy": [[1776, "psivar-DFT-TOTAL-ENERGY", false]], "dft total gradient": [[1776, "psivar-DFT-TOTAL-GRADIENT", false]], "dft total hessian": [[1776, "psivar-DFT-TOTAL-HESSIAN", false]], "dft vv10 energy": [[1776, "psivar-DFT-VV10-ENERGY", false]], "dft xc energy": [[1776, "psivar-DFT-XC-ENERGY", false]], "dft_alpha (scf)": [[1704, "term-DFT_ALPHA-SCF", true]], "dft_alpha_c (scf)": [[1704, "term-DFT_ALPHA_C-SCF", true]], "dft_basis_tolerance (scf)": [[1704, "term-DFT_BASIS_TOLERANCE-SCF", true]], "dft_block_max_points (scf)": [[1704, "term-DFT_BLOCK_MAX_POINTS-SCF", true]], "dft_block_max_radius (scf)": [[1704, "term-DFT_BLOCK_MAX_RADIUS-SCF", true]], "dft_block_min_points (scf)": [[1704, "term-DFT_BLOCK_MIN_POINTS-SCF", true]], "dft_block_scheme (scf)": [[1704, "term-DFT_BLOCK_SCHEME-SCF", true]], "dft_bs_radius_alpha (scf)": [[1704, "term-DFT_BS_RADIUS_ALPHA-SCF", true]], "dft_density_tolerance (scf)": [[1704, "term-DFT_DENSITY_TOLERANCE-SCF", true]], "dft_dispersion_parameters (scf)": [[1704, "term-DFT_DISPERSION_PARAMETERS-SCF", true]], "dft_grac_alpha (scf)": [[1704, "term-DFT_GRAC_ALPHA-SCF", true]], "dft_grac_beta (scf)": [[1704, "term-DFT_GRAC_BETA-SCF", true]], "dft_grac_c_func (scf)": [[1704, "term-DFT_GRAC_C_FUNC-SCF", true]], "dft_grac_shift (scf)": [[1704, "term-DFT_GRAC_SHIFT-SCF", true]], "dft_grac_x_func (scf)": [[1704, "term-DFT_GRAC_X_FUNC-SCF", true]], "dft_grid_name (scf)": [[1704, "term-DFT_GRID_NAME-SCF", true]], "dft_nuclear_scheme (scf)": [[1704, "term-DFT_NUCLEAR_SCHEME-SCF", true]], "dft_omega (scf)": [[1704, "term-DFT_OMEGA-SCF", true]], "dft_omega_c (scf)": [[1704, "term-DFT_OMEGA_C-SCF", true]], "dft_pruning_alpha (scf)": [[1704, "term-DFT_PRUNING_ALPHA-SCF", true]], "dft_pruning_scheme (scf)": [[1704, "term-DFT_PRUNING_SCHEME-SCF", true]], "dft_radial_points (scf)": [[1704, "term-DFT_RADIAL_POINTS-SCF", true]], "dft_radial_scheme (scf)": [[1704, "term-DFT_RADIAL_SCHEME-SCF", true]], "dft_remove_distant_points (scf)": [[1704, "term-DFT_REMOVE_DISTANT_POINTS-SCF", true]], "dft_spherical_points (scf)": [[1704, "term-DFT_SPHERICAL_POINTS-SCF", true]], "dft_spherical_scheme (scf)": [[1704, "term-DFT_SPHERICAL_SCHEME-SCF", true]], "dft_v2_rho_cutoff (scf)": [[1704, "term-DFT_V2_RHO_CUTOFF-SCF", true]], "dft_vv10_b (scf)": [[1704, "term-DFT_VV10_B-SCF", true]], "dft_vv10_c (scf)": [[1704, "term-DFT_VV10_C-SCF", true]], "dft_vv10_postscf (scf)": [[1704, "term-DFT_VV10_POSTSCF-SCF", true]], "dft_vv10_radial_points (scf)": [[1704, "term-DFT_VV10_RADIAL_POINTS-SCF", true]], "dft_vv10_rho_cutoff (scf)": [[1704, "term-DFT_VV10_RHO_CUTOFF-SCF", true]], "dft_vv10_spherical_points (scf)": [[1704, "term-DFT_VV10_SPHERICAL_POINTS-SCF", true]], "dft_weights_tolerance (scf)": [[1704, "term-DFT_WEIGHTS_TOLERANCE-SCF", true]], "dftd3": [[1759, "index-0", false]], "dftd4": [[1759, "index-0", false]], "dftensor (class in psi4.core)": [[30, "psi4.core.DFTensor", false]], "dftgrid (class in psi4.core)": [[29, "psi4.core.DFTGrid", false]], "dftnl": [[1760, "index-0", false]], "dgbmv() (in module psi4.core)": [[31, "psi4.core.DGBMV", false]], "dgeev() (in module psi4.core)": [[32, "psi4.core.DGEEV", false]], "dgemm() (in module psi4.core)": [[33, "psi4.core.DGEMM", false]], "dgemv() (in module psi4.core)": [[34, "psi4.core.DGEMV", false]], "dger() (in module psi4.core)": [[35, "psi4.core.DGER", false]], "dgetrf() (in module psi4.core)": [[36, "psi4.core.DGETRF", false]], "dgetri() (in module psi4.core)": [[37, "psi4.core.DGETRI", false]], "dgetrs() (in module psi4.core)": [[38, "psi4.core.DGETRS", false]], "dhf() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.dHF", false]], "diag_h() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.diag_h", false]], "diag_method (detci)": [[1704, "term-DIAG_METHOD-DETCI", true]], "diagonal_ccsd_t (psimrcc)": [[1704, "term-DIAGONAL_CCSD_T-PSIMRCC", true]], "diagonalize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.diagonalize", false]], "diagonalize_heff (psimrcc)": [[1704, "term-DIAGONALIZE_HEFF-PSIMRCC", true]], "diagonalizeorder (class in psi4.core)": [[63, "psi4.core.DiagonalizeOrder", false]], "die_if_not_converged (globals)": [[1704, "term-DIE_IF_NOT_CONVERGED-GLOBALS", true]], "diis": [[1838, "index-2", false]], "diis (ccenergy)": [[1704, "term-DIIS-CCENERGY", true]], "diis (cclambda)": [[1704, "term-DIIS-CCLAMBDA", true]], "diis (ccresponse)": [[1704, "term-DIIS-CCRESPONSE", true]], "diis (class in psi4.driver.p4util)": [[321, "psi4.driver.p4util.DIIS", false]], "diis (detci)": [[1704, "term-DIIS-DETCI", true]], "diis (mcscf)": [[1704, "term-DIIS-MCSCF", true]], "diis (scf)": [[1704, "term-DIIS-SCF", true]], "diis() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.diis", false]], "diis() (psi4.core.hf method)": [[84, "psi4.core.HF.diis", false]], "diis() (psi4.core.rhf method)": [[128, "psi4.core.RHF.diis", false]], "diis() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.diis", false]], "diis() (psi4.core.uhf method)": [[145, "psi4.core.UHF.diis", false]], "diis_enabled_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_enabled_", false]], "diis_freq (detci)": [[1704, "term-DIIS_FREQ-DETCI", true]], "diis_manager_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_manager_", false]], "diis_max_vecs (dct)": [[1704, "term-DIIS_MAX_VECS-DCT", true]], "diis_max_vecs (detci)": [[1704, "term-DIIS_MAX_VECS-DETCI", true]], "diis_max_vecs (fnocc)": [[1704, "term-DIIS_MAX_VECS-FNOCC", true]], "diis_max_vecs (mcscf)": [[1704, "term-DIIS_MAX_VECS-MCSCF", true]], "diis_max_vecs (occ)": [[1704, "term-DIIS_MAX_VECS-OCC", true]], "diis_max_vecs (psimrcc)": [[1704, "term-DIIS_MAX_VECS-PSIMRCC", true]], "diis_max_vecs (scf)": [[1704, "term-DIIS_MAX_VECS-SCF", true]], "diis_min_vecs (dct)": [[1704, "term-DIIS_MIN_VECS-DCT", true]], "diis_min_vecs (detci)": [[1704, "term-DIIS_MIN_VECS-DETCI", true]], "diis_min_vecs (occ)": [[1704, "term-DIIS_MIN_VECS-OCC", true]], "diis_min_vecs (scf)": [[1704, "term-DIIS_MIN_VECS-SCF", true]], "diis_rms_error (scf)": [[1704, "term-DIIS_RMS_ERROR-SCF", true]], "diis_start (psimrcc)": [[1704, "term-DIIS_START-PSIMRCC", true]], "diis_start (scf)": [[1704, "term-DIIS_START-SCF", true]], "diis_start_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.diis_start_", false]], "diis_start_convergence (dct)": [[1704, "term-DIIS_START_CONVERGENCE-DCT", true]], "diis_start_iter (detci)": [[1704, "term-DIIS_START_ITER-DETCI", true]], "dim() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.dim", false]], "dim() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.dim", false]], "dim() (psi4.core.vector method)": [[148, "psi4.core.Vector.dim", false]], "dimension (class in psi4.core)": [[64, "psi4.core.Dimension", false]], "dimpi() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.dimpi", false]], "dimpi() (psi4.core.vector method)": [[148, "psi4.core.Vector.dimpi", false]], "dipmom (detci)": [[1704, "term-DIPMOM-DETCI", true]], "dipmom (fnocc)": [[1704, "term-DIPMOM-FNOCC", true]], "dipole_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.dipole_grad", false]], "dipoleint (class in psi4.core)": [[65, "psi4.core.DipoleInt", false]], "directjk (class in psi4.core)": [[66, "psi4.core.DirectJK", false]], "disksomcscf (class in psi4.core)": [[67, "psi4.core.DiskSOMCSCF", false]], "disp (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.disp", false]], "disp (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.disp", false]], "disp() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.disp", false]], "disp_size (findif)": [[1704, "term-DISP_SIZE-FINDIF", true]], "dispersion (class in psi4.core)": [[68, "psi4.core.Dispersion", false]], "dispersion correction energy": [[1776, "psivar-DISPERSION-CORRECTION-ENERGY", false]], "distance() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.distance", false]], "distance_matrix() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.distance_matrix", false]], "distributed multipole analysis": [[1775, "index-0", false]], "distributed_matrix (scf)": [[1704, "term-DISTRIBUTED_MATRIX-SCF", true]], "divide() (psi4.core.civector method)": [[12, "psi4.core.CIVector.divide", false]], "dkh": [[1762, "index-0", false]], "dkh_order (globals)": [[1704, "term-DKH_ORDER-GLOBALS", true]], "dlpno() (in module psi4.core)": [[180, "psi4.core.dlpno", false]], "dlpno-mp2": [[1763, "index-0", false], [1763, "index-1", false]], "dlpno_algorithm (dlpno)": [[1704, "term-DLPNO_ALGORITHM-DLPNO", true]], "dlpno_local_orbitals (dlpno)": [[1704, "term-DLPNO_LOCAL_ORBITALS-DLPNO", true]], "dlpno_maxiter (dlpno)": [[1704, "term-DLPNO_MAXITER-DLPNO", true]], "dma": [[1775, "index-0", false]], "dma distributed multipoles": [[1776, "psivar-DMA-DISTRIBUTED-MULTIPOLES", false]], "dma total multipoles": [[1776, "psivar-DMA-TOTAL-MULTIPOLES", false]], "dmrg() (in module psi4.core)": [[181, "psi4.core.dmrg", false]], "dmrg-caspt2 total energy": [[1776, "psivar-DMRG-CASPT2-TOTAL-ENERGY", false]], "dmrg-scf total energy": [[1776, "psivar-DMRG-SCF-TOTAL-ENERGY", false]], "dmrg_caspt2_calc (dmrg)": [[1704, "term-DMRG_CASPT2_CALC-DMRG", true]], "dmrg_caspt2_imag (dmrg)": [[1704, "term-DMRG_CASPT2_IMAG-DMRG", true]], "dmrg_caspt2_ipea (dmrg)": [[1704, "term-DMRG_CASPT2_IPEA-DMRG", true]], "dmrg_caspt2_orbs (dmrg)": [[1704, "term-DMRG_CASPT2_ORBS-DMRG", true]], "dmrg_diis (dmrg)": [[1704, "term-DMRG_DIIS-DMRG", true]], "dmrg_diis_write (dmrg)": [[1704, "term-DMRG_DIIS_WRITE-DMRG", true]], "dmrg_excitation (dmrg)": [[1704, "term-DMRG_EXCITATION-DMRG", true]], "dmrg_irrep (dmrg)": [[1704, "term-DMRG_IRREP-DMRG", true]], "dmrg_local_init (dmrg)": [[1704, "term-DMRG_LOCAL_INIT-DMRG", true]], "dmrg_molden_write (dmrg)": [[1704, "term-DMRG_MOLDEN_WRITE-DMRG", true]], "dmrg_mps_write (dmrg)": [[1704, "term-DMRG_MPS_WRITE-DMRG", true]], "dmrg_multiplicity (dmrg)": [[1704, "term-DMRG_MULTIPLICITY-DMRG", true]], "dmrg_opdm_ao_print (dmrg)": [[1704, "term-DMRG_OPDM_AO_PRINT-DMRG", true]], "dmrg_print_corr (dmrg)": [[1704, "term-DMRG_PRINT_CORR-DMRG", true]], "dmrg_scf_active_space (dmrg)": [[1704, "term-DMRG_SCF_ACTIVE_SPACE-DMRG", true]], "dmrg_scf_diis_thr (dmrg)": [[1704, "term-DMRG_SCF_DIIS_THR-DMRG", true]], "dmrg_scf_grad_thr (dmrg)": [[1704, "term-DMRG_SCF_GRAD_THR-DMRG", true]], "dmrg_scf_max_iter (dmrg)": [[1704, "term-DMRG_SCF_MAX_ITER-DMRG", true]], "dmrg_scf_state_avg (dmrg)": [[1704, "term-DMRG_SCF_STATE_AVG-DMRG", true]], "dmrg_sweep_dvdson_rtol (dmrg)": [[1704, "term-DMRG_SWEEP_DVDSON_RTOL-DMRG", true]], "dmrg_sweep_energy_conv (dmrg)": [[1704, "term-DMRG_SWEEP_ENERGY_CONV-DMRG", true]], "dmrg_sweep_max_sweeps (dmrg)": [[1704, "term-DMRG_SWEEP_MAX_SWEEPS-DMRG", true]], "dmrg_sweep_noise_prefac (dmrg)": [[1704, "term-DMRG_SWEEP_NOISE_PREFAC-DMRG", true]], "dmrg_sweep_states (dmrg)": [[1704, "term-DMRG_SWEEP_STATES-DMRG", true]], "dmrg_unitary_write (dmrg)": [[1704, "term-DMRG_UNITARY_WRITE-DMRG", true]], "dnrm2() (in module psi4.core)": [[39, "psi4.core.DNRM2", false]], "do_ccd_disp (sapt)": [[1704, "term-DO_CCD_DISP-SAPT", true]], "do_cubes() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.do_cubes", false]], "do_diis (dfocc)": [[1704, "term-DO_DIIS-DFOCC", true]], "do_diis (occ)": [[1704, "term-DO_DIIS-OCC", true]], "do_disp_exch_sinf (sapt)": [[1704, "term-DO_DISP_EXCH_SINF-SAPT", true]], "do_incfock_iter() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.do_incfock_iter", false]], "do_incfock_iter() (psi4.core.directjk method)": [[66, "psi4.core.DirectJK.do_incfock_iter", false]], "do_ind30_exch_sinf (sapt)": [[1704, "term-DO_IND30_EXCH_SINF-SAPT", 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"psi4.core.FittedSlaterCorrelationFactor.exponent", false]], "ext_force_bend (optking)": [[1704, "term-EXT_FORCE_BEND-OPTKING", true]], "ext_force_cartesian (optking)": [[1704, "term-EXT_FORCE_CARTESIAN-OPTKING", true]], "ext_force_dihedral (optking)": [[1704, "term-EXT_FORCE_DIHEDRAL-OPTKING", true]], "ext_force_distance (optking)": [[1704, "term-EXT_FORCE_DISTANCE-OPTKING", true]], "ext_force_oofp (optking)": [[1704, "term-EXT_FORCE_OOFP-OPTKING", true]], "extend() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.extend", false]], "extern (scf)": [[1704, "term-EXTERN-SCF", true]], "external_pot() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.external_pot", false]], "external_potential_symmetry (globals)": [[1704, "term-EXTERNAL_POTENTIAL_SYMMETRY-GLOBALS", true]], "externalpotential (class in psi4.core)": [[73, "psi4.core.ExternalPotential", false]], "extract_subsets() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.extract_subsets", false]], "extrapolate() (psi4.driver.p4util.diis method)": [[321, "psi4.driver.p4util.DIIS.extrapolate", false]], "extrapolation": [[1740, "index-3", false]], "extrapolation schemes": [[1740, "index-3", false]], "exvals() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.Exvals", false]], "eyvals() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.Eyvals", false]], "ezvals() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.Ezvals", false]], "f12() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.f12", false]], "f12_cgtg() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.f12_cgtg", false]], "f12_double_commutator() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.f12_double_commutator", false]], "f12_squared() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.f12_squared", false]], "f12g12() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.f12g12", false]], "f_cut (dlpno)": [[1704, "term-F_CUT-DLPNO", true]], "fa() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa", false]], "fa_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fa_subset", false]], "factory() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.factory", false]], "fail_on_maxiter (scf)": [[1704, "term-FAIL_ON_MAXITER-SCF", true]], "failure (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.Failure", false]], "favg (mcscf)": [[1704, "term-FAVG-MCSCF", true]], "favg_ccsd_t (psimrcc)": [[1704, "term-FAVG_CCSD_T-PSIMRCC", true]], "favg_start (mcscf)": [[1704, "term-FAVG_START-MCSCF", true]], "fb() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb", false]], "fb_subset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.Fb_subset", false]], "fcharge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fcharge", false]], "fchk": [[1769, "index-0", false]], "fchk() (in module psi4.driver)": [[296, "psi4.driver.fchk", false]], "fchkwriter (class in psi4.core)": [[74, "psi4.core.FCHKWriter", false]], "fci (detci)": [[1704, "term-FCI-DETCI", true]], "fci correlation energy": [[1776, "psivar-FCI-CORRELATION-ENERGY", false]], "fci total energy": [[1776, "psivar-FCI-TOTAL-ENERGY", false]], "fci_strings (detci)": [[1704, "term-FCI_STRINGS-DETCI", true]], "fcidump() (in module psi4.driver)": [[297, "psi4.driver.fcidump", false]], "fcidump() (in module psi4.driver.p4util)": [[347, "psi4.driver.p4util.fcidump", false]], "fcidump_from_file() (in module psi4.driver)": [[298, "psi4.driver.fcidump_from_file", false]], "fcidump_from_file() (in module psi4.driver.p4util)": [[348, "psi4.driver.p4util.fcidump_from_file", false]], "fcidump_tei_helper() (in module psi4.core)": [[187, "psi4.core.fcidump_tei_helper", false]], "fctl dispersion correction energy": [[1776, "psivar-fctl-DISPERSION-CORRECTION-ENERGY", false]], "fctldash (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.fctldash", false]], "fctldash (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.fctldash", false]], "fd_project (findif)": [[1704, "term-FD_PROJECT-FINDIF", true]], "fdds_dispersion (class in psi4.core)": [[75, "psi4.core.FDDS_Dispersion", false]], "fdisp() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.fdisp", false]], "felst() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.felst", false]], "fexch() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.fexch", false]], "fill() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.fill", false]], "filter_guess (detci)": [[1704, "term-FILTER_GUESS-DETCI", true]], "filter_guess_det1 (detci)": [[1704, "term-FILTER_GUESS_DET1-DETCI", true]], "filter_guess_det2 (detci)": [[1704, "term-FILTER_GUESS_DET2-DETCI", true]], "filter_guess_sign (detci)": [[1704, "term-FILTER_GUESS_SIGN-DETCI", true]], "filter_nonvib() (in module psi4.driver.qcdb.vib)": [[384, "psi4.driver.qcdb.vib.filter_nonvib", false]], "filter_omega_to_real() (in module psi4.driver.qcdb.vib)": [[385, "psi4.driver.qcdb.vib.filter_omega_to_real", false]], "filter_zero_det (detci)": [[1704, "term-FILTER_ZERO_DET-DETCI", true]], "finalize() (in module psi4.core)": [[188, "psi4.core.finalize", false]], "finalize() (psi4.core.hf method)": [[84, "psi4.core.HF.finalize", false]], "finalize() (psi4.core.jk method)": [[92, "psi4.core.JK.finalize", false]], "finalize() (psi4.core.vbase method)": [[147, "psi4.core.VBase.finalize", false]], "finalize_energy() (psi4.core.hf method)": [[84, "psi4.core.HF.finalize_energy", false]], "find() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.find", false]], "find_approximate_string_matches() (in module psi4.driver)": [[299, "psi4.driver.find_approximate_string_matches", false]], "find_approximate_string_matches() (in module psi4.driver.p4util)": [[349, "psi4.driver.p4util.find_approximate_string_matches", false]], "find_highest_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.find_highest_point_group", false]], "find_occupation() (psi4.core.hf method)": [[84, "psi4.core.HF.find_occupation", false]], "find_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.find_point_group", false]], "findif number": [[1776, "psivar-FINDIF-NUMBER", false]], "findifrec (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.findifrec", false]], "first() (psi4.core.aoshellcombinationsiterator method)": [[3, "psi4.core.AOShellCombinationsIterator.first", false]], "fisapt": [[1770, "index-0", false]], "fisapt (class in psi4.core)": [[76, "psi4.core.FISAPT", false]], "fisapt_charge_completeness (fisapt)": [[1704, "term-FISAPT_CHARGE_COMPLETENESS-FISAPT", true]], "fisapt_cube_densmat (fisapt)": [[1704, "term-FISAPT_CUBE_DENSMAT-FISAPT", true]], "fisapt_cube_linkibos (fisapt)": [[1704, "term-FISAPT_CUBE_LINKIBOS-FISAPT", true]], "fisapt_cube_linkihos (fisapt)": [[1704, "term-FISAPT_CUBE_LINKIHOS-FISAPT", true]], "fisapt_do_fsapt (fisapt)": [[1704, "term-FISAPT_DO_FSAPT-FISAPT", true]], "fisapt_do_fsapt_disp (fisapt)": [[1704, "term-FISAPT_DO_FSAPT_DISP-FISAPT", true]], "fisapt_do_plot (fisapt)": [[1704, "term-FISAPT_DO_PLOT-FISAPT", true]], "fisapt_exch_parperp (fisapt)": [[1704, "term-FISAPT_EXCH_PARPERP-FISAPT", true]], "fisapt_fsapt_exch_scale (fisapt)": [[1704, "term-FISAPT_FSAPT_EXCH_SCALE-FISAPT", true]], "fisapt_fsapt_filepath (fisapt)": [[1704, "term-FISAPT_FSAPT_FILEPATH-FISAPT", true]], "fisapt_fsapt_ind_response (fisapt)": [[1704, "term-FISAPT_FSAPT_IND_RESPONSE-FISAPT", true]], "fisapt_fsapt_ind_scale (fisapt)": [[1704, "term-FISAPT_FSAPT_IND_SCALE-FISAPT", true]], "fisapt_fssapt_filepath (fisapt)": [[1704, "term-FISAPT_FSSAPT_FILEPATH-FISAPT", true]], "fisapt_link_assignment (fisapt)": [[1704, "term-FISAPT_LINK_ASSIGNMENT-FISAPT", true]], "fisapt_link_ortho (fisapt)": [[1704, "term-FISAPT_LINK_ORTHO-FISAPT", true]], "fisapt_link_selection (fisapt)": [[1704, "term-FISAPT_LINK_SELECTION-FISAPT", true]], "fisapt_manual_links (fisapt)": [[1704, "term-FISAPT_MANUAL_LINKS-FISAPT", true]], "fisapt_mem_safety_factor (fisapt)": [[1704, "term-FISAPT_MEM_SAFETY_FACTOR-FISAPT", true]], "fisapt_plot_filepath (fisapt)": [[1704, "term-FISAPT_PLOT_FILEPATH-FISAPT", true]], "fittedslatercorrelationfactor (class in psi4.core)": [[77, "psi4.core.FittedSlaterCorrelationFactor", false]], "fittingmetric (class in psi4.core)": [[78, "psi4.core.FittingMetric", false]], "fix_com() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fix_com", false]], "fix_orientation() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fix_orientation", false]], "flabel() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.flabel", false]], "flexible_g_convergence (optking)": [[1704, "term-FLEXIBLE_G_CONVERGENCE-OPTKING", true]], "flocalize() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.flocalize", false]], "flush_outfile() (in module psi4.core)": [[189, "psi4.core.flush_outfile", false]], "fmass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fmass", false]], "fno-cc": [[1771, "index-0", false]], "fno-ccsd(t)": [[1771, "index-1", false]], "fno-mp4": [[1771, "index-1", false]], "fno-qcisd(t)": [[1771, "index-1", false]], "fnocc": [[1771, "index-2", false], [1771, "index-3", false]], "fnocc() (in module psi4.core)": [[190, "psi4.core.fnocc", false]], "follow_root (detci)": [[1704, "term-FOLLOW_ROOT-DETCI", true]], "follow_root (mcscf)": [[1704, "term-FOLLOW_ROOT-MCSCF", true]], "follow_root (psimrcc)": [[1704, "term-FOLLOW_ROOT-PSIMRCC", true]], "follow_step_increment (scf)": [[1704, "term-FOLLOW_STEP_INCREMENT-SCF", true]], "follow_step_scale (scf)": [[1704, "term-FOLLOW_STEP_SCALE-SCF", true]], "follow_vector (detci)": [[1704, "term-FOLLOW_VECTOR-DETCI", true]], "force_occpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.force_occpi", false]], "force_restart (ccenergy)": [[1704, "term-FORCE_RESTART-CCENERGY", true]], "force_twocon (mcscf)": [[1704, "term-FORCE_TWOCON-MCSCF", true]], "form_aux_matrices() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.form_aux_matrices", false]], "form_c() (psi4.core.hf method)": [[84, "psi4.core.HF.form_C", false]], "form_cholesky_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_cholesky_inverse", false]], "form_d() (psi4.core.hf method)": [[84, "psi4.core.HF.form_D", false]], "form_eig_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_eig_inverse", false]], "form_f() (psi4.core.hf method)": [[84, "psi4.core.HF.form_F", false]], "form_fdsmsdf() (psi4.core.hf method)": [[84, "psi4.core.HF.form_FDSmSDF", false]], "form_fitting_metric() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_fitting_metric", false]], "form_full_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_full_inverse", false]], "form_g() (psi4.core.hf method)": [[84, "psi4.core.HF.form_G", false]], "form_h() (psi4.core.hf method)": [[84, "psi4.core.HF.form_H", false]], "form_initial_c() (psi4.core.hf method)": [[84, "psi4.core.HF.form_initial_C", false]], "form_initial_f() (psi4.core.hf method)": [[84, "psi4.core.HF.form_initial_F", false]], "form_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_opdm", false]], "form_qr_inverse() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.form_QR_inverse", false]], "form_rotation_matrix() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.form_rotation_matrix", false]], "form_shalf() (psi4.core.hf method)": [[84, "psi4.core.HF.form_Shalf", false]], "form_symmetry_information() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.form_symmetry_information", false]], "form_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.form_tpdm", false]], "form_unc_amplitude() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.form_unc_amplitude", false]], "form_v() (psi4.core.hf method)": [[84, "psi4.core.HF.form_V", false]], "format_molecule_for_input() (in module psi4.driver.p4util)": [[350, "psi4.driver.p4util.format_molecule_for_input", false]], "format_molecule_for_mol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.format_molecule_for_mol", false]], "format_options_for_input() (in module psi4.driver.p4util)": [[351, "psi4.driver.p4util.format_options_for_input", false]], "frac_diis (scf)": [[1704, "term-FRAC_DIIS-SCF", true]], "frac_load (scf)": [[1704, "term-FRAC_LOAD-SCF", true]], "frac_nuke() (in module psi4.driver.frac)": [[1768, "psi4.driver.frac.frac_nuke", false]], "frac_occ (scf)": [[1704, "term-FRAC_OCC-SCF", true]], "frac_performed_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.frac_performed_", false]], "frac_renormalize (scf)": [[1704, "term-FRAC_RENORMALIZE-SCF", true]], "frac_renormalize() (psi4.core.hf method)": [[84, "psi4.core.HF.frac_renormalize", false]], "frac_start (scf)": [[1704, "term-FRAC_START-SCF", true]], "frac_traverse() (in module psi4.driver.frac)": [[1768, "psi4.driver.frac.frac_traverse", false]], "frac_val (scf)": [[1704, "term-FRAC_VAL-SCF", true]], "frag_mode (optking)": [[1704, "term-FRAG_MODE-OPTKING", true]], "frag_ref_atoms (optking)": [[1704, "term-FRAG_REF_ATOMS-OPTKING", true]], "fragmenttype (class in psi4.core)": [[79, "psi4.core.FragmentType", false]], "free_atom_volumes() (in module psi4.driver.p4util)": [[352, "psi4.driver.p4util.free_atom_volumes", false]], "freeze_all_dihedrals (optking)": [[1704, "term-FREEZE_ALL_DIHEDRALS-OPTKING", true]], "freeze_core (globals)": [[1704, "term-FREEZE_CORE-GLOBALS", true]], "freeze_core (sapt)": [[1704, "term-FREEZE_CORE-SAPT", true]], "freeze_core() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.freeze_core", false]], "freeze_core_policy (globals)": [[1704, "term-FREEZE_CORE_POLICY-GLOBALS", true]], "freeze_interfrag (optking)": [[1704, "term-FREEZE_INTERFRAG-OPTKING", true]], "freeze_intrafrag (optking)": [[1704, "term-FREEZE_INTRAFRAG-OPTKING", true]], "freq()": [[1772, "index-0", false]], "freq() (in module psi4.driver)": [[300, "psi4.driver.freq", false]], "frequencies()": [[1772, "index-0", false]], "frequencies() (in module psi4.driver)": [[301, "psi4.driver.frequencies", false]], "frequencies() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frequencies", false]], "frequency()": [[1772, "index-0", false]], "frequency() (in module psi4.driver)": [[302, "psi4.driver.frequency", false]], "frequency();": [[1772, "index-0", false]], "from_array() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_array", false]], "from_array() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_array", false]], "from_arrays() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_arrays", false]], "from_dict() (psi4.core.molecule static method)": [[106, "psi4.core.Molecule.from_dict", false]], "from_file() (psi4.core.wavefunction static method)": [[150, "psi4.core.Wavefunction.from_file", false]], "from_list() (psi4.core.dimension class method)": [[64, "psi4.core.Dimension.from_list", false]], "from_list() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_list", false]], "from_list() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_list", false]], "from_schema() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_schema", false]], "from_serial() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.from_serial", false]], "from_serial() (psi4.core.vector class method)": [[148, "psi4.core.Vector.from_serial", false]], "from_string() (psi4.core.molecule class method)": [[106, "psi4.core.Molecule.from_string", false]], "frozen natural orbital coupled cluster": [[1771, "index-0", false]], "frozen natural orbitals": [[1771, "index-1", false]], "frozen_bend (optking)": [[1704, "term-FROZEN_BEND-OPTKING", true]], "frozen_cartesian (optking)": [[1704, "term-FROZEN_CARTESIAN-OPTKING", true]], "frozen_dihedral (optking)": [[1704, "term-FROZEN_DIHEDRAL-OPTKING", true]], "frozen_distance (optking)": [[1704, "term-FROZEN_DISTANCE-OPTKING", true]], "frozen_docc (globals)": [[1704, "term-FROZEN_DOCC-GLOBALS", true]], "frozen_oofp (optking)": [[1704, "term-FROZEN_OOFP-OPTKING", true]], "frozen_uocc (globals)": [[1704, "term-FROZEN_UOCC-GLOBALS", true]], "frzcpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzcpi", false]], "frzvpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.frzvpi", false]], "fsymbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fsymbol", false]], "ftrue_atomic_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.ftrue_atomic_number", false]], "full (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.Full", false]], "full_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.full_geometry", false]], "full_hess_every (optking)": [[1704, "term-FULL_HESS_EVERY-OPTKING", true]], "full_matrix (cceom)": [[1704, "term-FULL_MATRIX-CCEOM", true]], "full_name() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.full_name", false]], "full_pg_n() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.full_pg_n", false]], "function call": [[1772, "index-0", false], [1800, "index-0", false]], "function_index (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.function_index", false]], "function_to_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.function_to_center", false]], "function_to_shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.function_to_shell", false]], "functional (class in psi4.core)": [[80, "psi4.core.Functional", false]], "functional() (psi4.core.hf method)": [[84, "psi4.core.HF.functional", false]], "functional() (psi4.core.vbase method)": [[147, "psi4.core.VBase.functional", false]], "functionals": [[1784, "index-0", false]], "functions_local_to_global() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.functions_local_to_global", false]], "fx() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fx", false]], "fy() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fy", false]], "fz() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.fZ", false], [106, "psi4.core.Molecule.fz", false]], "fzc() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.fzc", false]], "fzv() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.fzv", false]], "g_convergence (optking)": [[1704, "term-G_CONVERGENCE-OPTKING", true]], "gamma (psi4.driver.p4util.lineshape attribute)": [[324, "psi4.driver.p4util.Lineshape.gamma", false]], "gamma() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.gamma", false]], "gau2grid": [[1773, "index-0", false]], "gauge (adc)": [[1704, "term-GAUGE-ADC", true]], "gauge (ccdensity)": [[1704, "term-GAUGE-CCDENSITY", true]], "gauge (ccresponse)": [[1704, "term-GAUGE-CCRESPONSE", true]], "gaussian (class in psi4.driver.p4util)": [[322, "psi4.driver.p4util.Gaussian", false]], "gaussian formatted checkpoint": [[1769, "index-0", false]], "gaussianshell (class in psi4.core)": [[81, "psi4.core.GaussianShell", false]], "gaussiantype (class in psi4.core)": [[82, "psi4.core.GaussianType", false]], "gcp": [[1774, "index-0", false]], "gdma": [[1775, "index-0", false]], "gdma() (in module psi4.driver)": [[303, "psi4.driver.gdma", false]], "gdma_limit (gdma)": [[1704, "term-GDMA_LIMIT-GDMA", true]], "gdma_multipole_units (gdma)": [[1704, "term-GDMA_MULTIPOLE_UNITS-GDMA", true]], "gdma_origin (gdma)": [[1704, "term-GDMA_ORIGIN-GDMA", true]], "gdma_radius (gdma)": [[1704, "term-GDMA_RADIUS-GDMA", true]], "gdma_switch (gdma)": [[1704, "term-GDMA_SWITCH-GDMA", true]], "gemm() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.gemm", false]], "genbas() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.genbas", false]], "general": [[1832, "index-2", false]], "general_invert() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.general_invert", false]], "geom_maxiter (optking)": [[1704, "term-GEOM_MAXITER-OPTKING", true]], "geometry optimization": [[1800, "index-0", false], [1802, "index-1", false], [1802, "index-2", false], [1802, "index-3", false], [1802, "index-4", false]], "geometry optimization, optimization": [[1802, "index-0", false]], "geometry() (in module psi4.driver)": [[304, "psi4.driver.geometry", false]], "geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.geometry", false]], "geometryunits (class in psi4.core)": [[83, "psi4.core.GeometryUnits", false]], "get() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.get", false]], "get() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.get", false]], "get() (psi4.core.vector method)": [[148, "psi4.core.Vector.get", false]], "get_active_molecule() (in module psi4.core)": [[191, "psi4.core.get_active_molecule", false]], "get_algorithm() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_algorithm", false]], "get_amplitudes() (psi4.core.ccwavefunction method)": [[11, "psi4.core.CCWavefunction.get_amplitudes", false]], "get_ao_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_core", false]], "get_ao_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_AO_size", false]], "get_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_array", false]], "get_array_variable() (in module psi4.core)": [[192, "psi4.core.get_array_variable", false]], "get_array_variables() (in module psi4.core)": [[193, "psi4.core.get_array_variables", false]], "get_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_basisset", false]], "get_block() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.get_block", false]], "get_block() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.get_block", false]], "get_block() (psi4.core.vbase method)": [[147, "psi4.core.VBase.get_block", false]], "get_block() (psi4.core.vector method)": [[148, "psi4.core.Vector.get_block", false]], "get_bool() (psi4.core.options method)": [[114, "psi4.core.Options.get_bool", false]], "get_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.get_COSX_grid", false]], "get_current_module() (psi4.core.options method)": [[114, "psi4.core.Options.get_current_module", false]], "get_datadir() (in module psi4.core)": [[194, "psi4.core.get_datadir", false]], "get_default_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.get_default_namespace", false]], "get_default_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.get_default_path", false]], "get_density() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_density", false]], "get_dimension() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_dimension", false]], "get_dipole_field_strength() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_dipole_field_strength", false]], "get_double() (psi4.core.options method)": [[114, "psi4.core.Options.get_double", false]], "get_dpd_id() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_dpd_id", false]], "get_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.get_energies", false]], "get_file_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.get_file_path", false]], "get_fragment_charges() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_charges", false]], "get_fragment_multiplicities() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_multiplicities", false]], "get_fragment_types() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragment_types", false]], "get_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_fragments", false]], "get_frozen_core_energy() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_frozen_core_energy", false]], "get_full_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_full_point_group", false]], "get_full_point_group_with_n() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_full_point_group_with_n", false]], "get_global_option() (in module psi4.core)": [[195, "psi4.core.get_global_option", false]], "get_global_option_list() (in module psi4.core)": [[196, "psi4.core.get_global_option_list", false]], "get_int() (psi4.core.options method)": [[114, "psi4.core.Options.get_int", false]], "get_int_vector() (psi4.core.options method)": [[114, "psi4.core.Options.get_int_vector", false]], "get_keep_dpd_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_dpd_so_ints", false]], "get_keep_ht_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_ht_ints", false]], "get_keep_iwl_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_keep_iwl_so_ints", false]], "get_local_option() (in module psi4.core)": [[197, "psi4.core.get_local_option", false]], "get_memory() (in module psi4.core)": [[198, "psi4.core.get_memory", false]], "get_memory() (in module psi4.driver)": [[305, "psi4.driver.get_memory", false]], "get_memory() (in module psi4.driver.p4util)": [[353, "psi4.driver.p4util.get_memory", false]], "get_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_memory", false]], "get_memory() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_memory", false]], "get_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_method", false]], "get_metric() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_metric", false]], "get_mix_data() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.get_mix_data", false]], "get_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_MO_core", false]], "get_np_xyzw() (psi4.core.vbase method)": [[147, "psi4.core.VBase.get_np_xyzw", false]], "get_num_threads() (in module psi4.core)": [[199, "psi4.core.get_num_threads", false]], "get_omega() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega", false]], "get_omega_alpha() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega_alpha", false]], "get_omega_beta() (psi4.core.jk method)": [[92, "psi4.core.JK.get_omega_beta", false]], "get_opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_opdm", false]], "get_option() (in module psi4.core)": [[200, "psi4.core.get_option", false]], "get_options() (in module psi4.core)": [[201, "psi4.core.get_options", false]], "get_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_orbitals", false]], "get_output_file() (in module psi4.core)": [[202, "psi4.core.get_output_file", false]], "get_pivots() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_pivots", false]], "get_print() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_print", false]], "get_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_print", false]], "get_psi_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.get_psi_results", false]], "get_psi_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_psi_results", false]], "get_psi_results() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.get_psi_results", false]], "get_psifile() (in module psi4.driver.p4util)": [[354, "psi4.driver.p4util.get_psifile", false]], "get_psio() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_psio", false]], "get_results() (psi4.driver.atomiccomputer method)": [[265, "psi4.driver.AtomicComputer.get_results", false]], "get_results() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.get_results", false]], "get_results() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.get_results", false]], "get_results() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.get_results", false]], "get_reverse_pivots() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.get_reverse_pivots", false]], "get_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_schwarz_cutoff", false]], "get_scratch_filename() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_scratch_filename", false]], "get_snlink_max_am() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.get_snLinK_max_am", false]], "get_space_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_space_size", false]], "get_str() (psi4.core.options method)": [[114, "psi4.core.Options.get_str", false]], "get_tei_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.get_tei_already_presorted", false]], "get_tensor() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor", false]], "get_tensor_pqq() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.get_tensor_pqQ", false]], "get_tensor_shape() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_shape", false]], "get_tensor_size() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.get_tensor_size", false]], "get_tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.get_tpdm", false]], "get_variable() (in module psi4.core)": [[203, "psi4.core.get_variable", false]], "get_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.get_variable", false]], "get_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.get_variable", false]], "get_variables() (in module psi4.core)": [[204, "psi4.core.get_variables", false]], "get_wcombine() (psi4.core.jk method)": [[92, "psi4.core.JK.get_wcombine", false]], "get_writer_file_prefix() (in module psi4.core)": [[205, "psi4.core.get_writer_file_prefix", false]], "get_x1() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x1", false]], "get_x2() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x2", false]], "get_x3() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x3", false]], "get_x4() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_x4", false]], "get_z() (psi4.core.ls_thc_computer method)": [[94, "psi4.core.LS_THC_Computer.get_Z", false]], "getattr_ignorecase() (in module psi4.driver.p4util)": [[355, "psi4.driver.p4util.getattr_ignorecase", false]], "getcharges() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.getCharges", false]], "getpid() (psi4.core.io method)": [[86, "psi4.core.IO.getpid", false]], "ghost": [[1833, "index-3", false]], "ghost (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.Ghost", false]], "ghost atoms": [[1833, "index-3", false]], "gibbs free energy": [[1776, "psivar-GIBBS-FREE-ENERGY", false]], "gibbs free energy correction": [[1776, "psivar-GIBBS-FREE-ENERGY-CORRECTION", false]], "git_version() (in module psi4.core)": [[206, "psi4.core.git_version", false]], "grac_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_alpha", false]], "grac_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_beta", false]], "grac_shift() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.grac_shift", false]], "gradient": [[1800, "index-0", false]], "gradient() (in module psi4.driver)": [[306, "psi4.driver.gradient", false]], "gradient() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.gradient", false]], "gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.gradient", false]], "gradient_on_charges() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.gradient_on_charges", false]], "gradient_rms() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.gradient_rms", false]], "gradient_write (findif)": [[1704, "term-GRADIENT_WRITE-FINDIF", true]], "grid electrons alpha": [[1776, "psivar-GRID-ELECTRONS-ALPHA", false]], "grid electrons beta": [[1776, "psivar-GRID-ELECTRONS-BETA", false]], "grid electrons total": [[1776, "psivar-GRID-ELECTRONS-TOTAL", false]], "grid() (psi4.core.vbase method)": [[147, "psi4.core.VBase.grid", false]], "group() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.group", false]], "guess (scf)": [[1704, "term-GUESS-SCF", true]], "guess() (psi4.core.hf method)": [[84, "psi4.core.HF.guess", false]], "guess_ca() (psi4.core.hf method)": [[84, "psi4.core.HF.guess_Ca", false]], "guess_cb() (psi4.core.hf method)": [[84, "psi4.core.HF.guess_Cb", false]], "guess_mix (scf)": [[1704, "term-GUESS_MIX-SCF", true]], "guess_persist (scf)": [[1704, "term-GUESS_PERSIST-SCF", true]], "guess_r_convergence (dct)": [[1704, "term-GUESS_R_CONVERGENCE-DCT", true]], "guess_vector (detci)": [[1704, "term-GUESS_VECTOR-DETCI", true]], "h() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.H", false]], "h0_block_coupling (detci)": [[1704, "term-H0_BLOCK_COUPLING-DETCI", true]], "h0_block_coupling_size (detci)": [[1704, "term-H0_BLOCK_COUPLING_SIZE-DETCI", true]], "h0_blocksize (detci)": [[1704, "term-H0_BLOCKSIZE-DETCI", true]], "h0_guess_size (detci)": [[1704, "term-H0_GUESS_SIZE-DETCI", true]], "h_approx_diag() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.H_approx_diag", false]], "h_bond_connect (optking)": [[1704, "term-H_BOND_CONNECT-OPTKING", true]], "h_guess_every (optking)": [[1704, "term-H_GUESS_EVERY-OPTKING", true]], "h_update_den_tol (optking)": [[1704, "term-H_UPDATE_DEN_TOL-OPTKING", true]], "hamiltonian() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.hamiltonian", false]], "hamiltonian_solver() (in module psi4.driver.p4util)": [[356, "psi4.driver.p4util.hamiltonian_solver", false]], "harmonic vibrational analysis, vibrational analysis, thermochemical analysis": [[1843, "index-0", false]], "harmonic_analysis() (in module psi4.driver.qcdb.vib)": [[386, "psi4.driver.qcdb.vib.harmonic_analysis", false]], "hartree--fock": [[1838, "index-0", false]], "has_array_variable() (in module psi4.core)": [[207, "psi4.core.has_array_variable", false]], "has_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_array_variable", false]], "has_ecp() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.has_ECP", false]], "has_global_option_changed() (in module psi4.core)": [[208, "psi4.core.has_global_option_changed", false]], "has_local_option_changed() (in module psi4.core)": [[209, "psi4.core.has_local_option_changed", false]], "has_option_changed() (in module psi4.core)": [[210, "psi4.core.has_option_changed", false]], "has_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_potential_variable", false]], "has_puream() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.has_puream", false]], "has_scalar_variable() (in module psi4.core)": [[211, "psi4.core.has_scalar_variable", false]], "has_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_scalar_variable", false]], "has_variable() (in module psi4.core)": [[212, "psi4.core.has_variable", false]], "has_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.has_variable", false]], "has_zmatrix() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.has_zmatrix", false]], "hd_avg (detci)": [[1704, "term-HD_AVG-DETCI", true]], "hd_otf (detci)": [[1704, "term-HD_OTF-DETCI", true]], "hd_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.Hd_vector", false]], "heff4 (psimrcc)": [[1704, "term-HEFF4-PSIMRCC", true]], "heff_print (psimrcc)": [[1704, "term-HEFF_PRINT-PSIMRCC", true]], "height (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.height", false]], "hermitivitize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.hermitivitize", false]], "hermitize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.hermitize", false]], "hess_type (dfocc)": [[1704, "term-HESS_TYPE-DFOCC", true]], "hess_update (optking)": [[1704, "term-HESS_UPDATE-OPTKING", true]], "hess_update_limit (optking)": [[1704, "term-HESS_UPDATE_LIMIT-OPTKING", true]], "hess_update_limit_max (optking)": [[1704, "term-HESS_UPDATE_LIMIT_MAX-OPTKING", true]], "hess_update_limit_scale (optking)": [[1704, "term-HESS_UPDATE_LIMIT_SCALE-OPTKING", true]], "hess_update_use_last (optking)": [[1704, "term-HESS_UPDATE_USE_LAST-OPTKING", true]], "hessian": [[1772, "index-0", false]], "hessian() (in module psi4.driver)": [[307, "psi4.driver.hessian", false]], "hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.hessian", false]], "hessian_symmetrize() (in module psi4.driver.qcdb.vib)": [[387, "psi4.driver.qcdb.vib.hessian_symmetrize", false]], "hessian_write (findif)": [[1704, "term-HESSIAN_WRITE-FINDIF", true]], "hf": [[1838, "index-0", false]], "hf (class in psi4.core)": [[84, "psi4.core.HF", false]], "hf dipole gradient": [[1776, "psivar-HF-DIPOLE-GRADIENT", false]], "hf kinetic energy": [[1776, "psivar-HF-KINETIC-ENERGY", false]], "hf potential energy": [[1776, "psivar-HF-POTENTIAL-ENERGY", false]], "hf total energy": [[1776, "psivar-HF-TOTAL-ENERGY", false]], "hf total gradient": [[1776, "psivar-HF-TOTAL-GRADIENT", false]], "hf total hessian": [[1776, "psivar-HF-TOTAL-HESSIAN", false]], "hf virial ratio": [[1776, "psivar-HF-VIRIAL-RATIO", false]], "higher-order": [[1837, "index-3", false]], "hold_met() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.hold_met", false]], "hold_options_state() (in module psi4.driver.p4util)": [[357, "psi4.driver.p4util.hold_options_state", false]], "host": [[1738, "index-21", false], [1738, "index-23", false], [1767, "envvar-HOST", false]], "i() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.i", false]], "icore (detci)": [[1704, "term-ICORE-DETCI", true]], "id() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.id", false]], "idamax() (in module psi4.core)": [[85, "psi4.core.IDAMAX", false]], "identity() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.identity", false]], "idfmo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Idfmo", false]], "imo() (psi4.core.dftensor method)": [[30, "psi4.core.DFTensor.Imo", false]], "import_ignorecase() (in module psi4.driver.p4util)": [[358, "psi4.driver.p4util.import_ignorecase", false]], "incfock (scf)": [[1704, "term-INCFOCK-SCF", true]], "incfock_convergence (scf)": [[1704, "term-INCFOCK_CONVERGENCE-SCF", true]], "incfock_full_fock_every (scf)": [[1704, "term-INCFOCK_FULL_FOCK_EVERY-SCF", true]], "ind() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.ind", false]], "induced_convergence (pe)": [[1704, "term-INDUCED_CONVERGENCE-PE", true]], "induction_operator() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.induction_operator", false]], "inertia_tensor() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.inertia_tensor", false]], "init() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.init", false]], "init() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.init", false]], "init() (psi4.core.vector method)": [[148, "psi4.core.Vector.init", false]], "init_io_files() (psi4.core.civector method)": [[12, "psi4.core.CIVector.init_io_files", false]], "initialize() (in module psi4.core)": [[213, "psi4.core.initialize", false]], "initialize() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.initialize", false]], "initialize() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize", false]], "initialize() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.initialize", false]], "initialize() (psi4.core.jk method)": [[92, "psi4.core.JK.initialize", false]], "initialize() (psi4.core.vbase method)": [[147, "psi4.core.VBase.initialize", false]], "initialize_gtfock_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize_gtfock_jk", false]], "initialize_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.initialize_jk", false]], "initialized_diis_manager_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.initialized_diis_manager_", false]], "inpsight (class in psi4.driver.p4util)": [[323, "psi4.driver.p4util.InPsight", false]], "input_units_to_au() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.input_units_to_au", false]], "insert() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.insert", false]], "installing": [[1738, "index-0", false]], "intcos_generate_exit (optking)": [[1704, "term-INTCOS_GENERATE_EXIT-OPTKING", true]], "integral() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.integral", false]], "integral() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.integral", false]], "integral_cutoff (dfocc)": [[1704, "term-INTEGRAL_CUTOFF-DFOCC", true]], "integral_package (globals)": [[1704, "term-INTEGRAL_PACKAGE-GLOBALS", true]], "integralfactory (class in psi4.core)": [[89, "psi4.core.IntegralFactory", false]], "integrals": [[1783, "index-0", false], [1839, "index-0", false]], "integrals() 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[[1704, "term-INTERNAL_ROTATIONS-MCSCF", true]], "intrafrag_hess (optking)": [[1704, "term-INTRAFRAG_HESS-OPTKING", true]], "intrafrag_step_limit (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT-OPTKING", true]], "intrafrag_step_limit_max (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT_MAX-OPTKING", true]], "intrafrag_step_limit_min (optking)": [[1704, "term-INTRAFRAG_STEP_LIMIT_MIN-OPTKING", true]], "ints_tolerance (ccdensity)": [[1704, "term-INTS_TOLERANCE-CCDENSITY", true]], "ints_tolerance (dct)": [[1704, "term-INTS_TOLERANCE-DCT", true]], "ints_tolerance (dfmp2)": [[1704, "term-INTS_TOLERANCE-DFMP2", true]], "ints_tolerance (fisapt)": [[1704, "term-INTS_TOLERANCE-FISAPT", true]], "ints_tolerance (mrcc)": [[1704, "term-INTS_TOLERANCE-MRCC", true]], "ints_tolerance (sapt)": [[1704, "term-INTS_TOLERANCE-SAPT", true]], "ints_tolerance (scf)": [[1704, "term-INTS_TOLERANCE-SCF", true]], "intvector (class in psi4.core)": [[88, "psi4.core.IntVector", false]], "invert() (psi4.core.matrix 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"psi4.core.CdSalc.irrep", false]], "irrep_index() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.irrep_index", false]], "irrep_labels() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.irrep_labels", false]], "is_c_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_hybrid", false]], "is_c_lrc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_lrc", false]], "is_c_scs_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_c_scs_hybrid", false]], "is_cartesian() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.is_cartesian", false]], "is_done() (psi4.core.aoshellcombinationsiterator method)": [[3, "psi4.core.AOShellCombinationsIterator.is_done", false]], "is_gga() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_gga", false]], "is_gga() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_gga", false]], "is_inverted() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.is_inverted", false]], "is_libxc_func() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_libxc_func", false]], "is_lrc() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_lrc", false]], "is_meta() (psi4.core.functional method)": [[80, "psi4.core.Functional.is_meta", false]], "is_meta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_meta", false]], "is_poisson() (psi4.core.fittingmetric method)": [[78, "psi4.core.FittingMetric.is_poisson", false]], "is_pure() (psi4.core.gaussianshell method)": [[81, "psi4.core.GaussianShell.is_pure", false]], "is_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.is_variable", false]], "is_x_hybrid() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_x_hybrid", false]], "is_x_lrc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.is_x_lrc", false]], "isa": [[1799, "index-1", false]], "isotope": [[1833, "index-4", false]], "isotopes": [[1833, "index-4", false]], "isotropic_pol (pe)": [[1704, "term-ISOTROPIC_POL-PE", true]], "istop (detci)": [[1704, "term-ISTOP-DETCI", true]], "iteration (psi4.driver.convergenceerror attribute)": [[266, "psi4.driver.ConvergenceError.iteration", false]], "iteration (psi4.driver.optimizationconvergenceerror attribute)": [[270, "psi4.driver.OptimizationConvergenceError.iteration", false]], "iteration (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.iteration", false]], "iteration (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.iteration", false]], "iteration_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.iteration_", false]], "iteration_energies (psi4.core.hf attribute)": [[84, "psi4.core.HF.iteration_energies", false]], "iterations() (psi4.core.hf method)": [[84, "psi4.core.HF.iterations", false]], "j() (psi4.core.jk method)": [[92, "psi4.core.JK.J", false]], "jk (class in psi4.core)": [[92, "psi4.core.JK", false]], "jk() (psi4.core.hf method)": [[84, "psi4.core.HF.jk", false]], "jobtype (cclambda)": [[1704, "term-JOBTYPE-CCLAMBDA", true]], "k() (psi4.core.jk method)": [[92, "psi4.core.JK.K", false]], "keywords": [[1740, "index-0", false], [1752, "index-0", false], [1761, "index-0", false], [1766, "index-0", false], [1772, "index-0", false], [1794, "index-1", false], [1800, "index-0", false], [1826, "index-0", false], [1832, "index-2", false], [1833, "index-2", false]], "keywords (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.keywords", false]], "keywords (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.keywords", false]], "keywords (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.keywords", false]], "kind (adc)": [[1704, "term-KIND-ADC", true]], "kinetic() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.kinetic", false]], "kinetic_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.kinetic_grad", false]], "kineticint (class in psi4.core)": [[93, "psi4.core.KineticInt", false]], "kwargs_lower() (in module psi4.driver.p4util)": [[359, "psi4.driver.p4util.kwargs_lower", false]], "l (psi4.core.localizer attribute)": [[97, "psi4.core.Localizer.L", false]], "label() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.label", false]], "label() (psi4.core.mospace method)": [[98, "psi4.core.MOSpace.label", false]], "lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.lagrangian", false]], "laplacedenominator (class in psi4.core)": [[95, "psi4.core.LaplaceDenominator", false]], "lcc2 (+lmp2) total energy": [[1776, "psivar-LCC2-LMP2-TOTAL-ENERGY", false]], "lccd correlation energy": [[1776, "psivar-LCCD-CORRELATION-ENERGY", false]], "lccd doubles energy": [[1776, "psivar-LCCD-DOUBLES-ENERGY", false]], "lccd opposite-spin correlation energy": [[1776, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "lccd same-spin correlation energy": [[1776, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", false]], "lccd singles energy": [[1776, "psivar-LCCD-SINGLES-ENERGY", false]], "lccd total energy": [[1776, "psivar-LCCD-TOTAL-ENERGY", false]], "lccsd": [[1771, "index-1", false]], "lccsd (+lmp2) total energy": [[1776, "psivar-LCCSD-LMP2-TOTAL-ENERGY", false]], "lccsd correlation energy": [[1776, "psivar-LCCSD-CORRELATION-ENERGY", false]], "lccsd doubles energy": [[1776, "psivar-LCCSD-DOUBLES-ENERGY", false]], "lccsd opposite-spin correlation energy": [[1776, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "lccsd same-spin correlation energy": [[1776, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", false]], "lccsd singles energy": [[1776, "psivar-LCCSD-SINGLES-ENERGY", false]], "lccsd total energy": [[1776, "psivar-LCCSD-TOTAL-ENERGY", false]], "left-right cc2 eigenvector overlap": [[1776, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP", false]], "left-right cc3 eigenvector overlap": [[1776, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP", false]], "left-right ccsd eigenvector overlap": [[1776, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP", false]], "left-right ccsd(t) eigenvector overlap": [[1776, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP", false]], "level_shift (dfocc)": [[1704, "term-LEVEL_SHIFT-DFOCC", true]], "level_shift (mcscf)": [[1704, "term-LEVEL_SHIFT-MCSCF", true]], "level_shift (occ)": [[1704, "term-LEVEL_SHIFT-OCC", true]], "level_shift (scf)": [[1704, "term-LEVEL_SHIFT-SCF", true]], "level_shift_cutoff (scf)": [[1704, "term-LEVEL_SHIFT_CUTOFF-SCF", true]], "levenshtein() (in module psi4.driver)": [[309, "psi4.driver.levenshtein", false]], "levenshtein() (in module psi4.driver.p4util)": [[360, "psi4.driver.p4util.levenshtein", false]], "libecpint": [[1765, "index-0", false]], "libefp": [[1782, "index-0", false]], "libint": [[1783, "index-0", false]], "libint2_configuration() (in module psi4.driver)": [[310, "psi4.driver.libint2_configuration", false]], "libint2_configuration() (in module psi4.driver.p4util)": [[361, "psi4.driver.p4util.libint2_configuration", false]], "libint2_print_out() (in module psi4.driver)": [[311, "psi4.driver.libint2_print_out", false]], "libint2_print_out() (in module psi4.driver.p4util)": [[362, "psi4.driver.p4util.libint2_print_out", false]], "libint2_solid_harmonics_ordering() (in module psi4.core)": [[214, "psi4.core.libint2_solid_harmonics_ordering", false]], "library fragments": [[1782, "index-1", false], [1782, "index-5", false]], "libxc": [[1784, "index-0", false]], "libxcfunctional (class in psi4.core)": [[96, "psi4.core.LibXCFunctional", false]], "license": [[1781, "index-2", false]], "light (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.light", false]], "light_color (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.light_color", false]], "linear (ccresponse)": [[1704, "term-LINEAR-CCRESPONSE", true]], "lineq_solver (dfocc)": [[1704, "term-LINEQ_SOLVER-DFOCC", true]], "lineshape (class in psi4.driver.p4util)": [[324, "psi4.driver.p4util.Lineshape", false]], "lineshape() (psi4.driver.p4util.gaussian method)": [[322, "psi4.driver.p4util.Gaussian.lineshape", false]], "lineshape() (psi4.driver.p4util.lineshape method)": [[324, "psi4.driver.p4util.Lineshape.lineshape", false]], "lineshape() (psi4.driver.p4util.lorentzian method)": [[325, "psi4.driver.p4util.Lorentzian.lineshape", false]], "link_ints_tolerance (scf)": [[1704, "term-LINK_INTS_TOLERANCE-SCF", true]], "literal_cfour (globals)": [[1704, "term-LITERAL_CFOUR-GLOBALS", true]], "load() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.load", false]], "load() (psi4.core.vector method)": [[148, "psi4.core.Vector.load", false]], "load_mpqc() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.load_mpqc", false]], "local (ccenergy)": [[1704, "term-LOCAL-CCENERGY", true]], "local (cceom)": [[1704, "term-LOCAL-CCEOM", true]], "local (cclambda)": [[1704, "term-LOCAL-CCLAMBDA", true]], "local (ccresponse)": [[1704, "term-LOCAL-CCRESPONSE", true]], "local_convergence (dlpno)": [[1704, "term-LOCAL_CONVERGENCE-DLPNO", true]], "local_convergence (fisapt)": [[1704, "term-LOCAL_CONVERGENCE-FISAPT", true]], "local_convergence (scf)": [[1704, "term-LOCAL_CONVERGENCE-SCF", true]], "local_cphf_cutoff (ccenergy)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCENERGY", true]], "local_cphf_cutoff (cclambda)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCLAMBDA", true]], "local_cphf_cutoff (ccresponse)": [[1704, "term-LOCAL_CPHF_CUTOFF-CCRESPONSE", true]], "local_cutoff (ccenergy)": [[1704, "term-LOCAL_CUTOFF-CCENERGY", true]], "local_cutoff (cceom)": [[1704, "term-LOCAL_CUTOFF-CCEOM", true]], "local_cutoff (cclambda)": [[1704, "term-LOCAL_CUTOFF-CCLAMBDA", true]], "local_cutoff (ccresponse)": [[1704, "term-LOCAL_CUTOFF-CCRESPONSE", true]], "local_do_singles (cceom)": [[1704, "term-LOCAL_DO_SINGLES-CCEOM", true]], "local_filter_singles (cceom)": [[1704, "term-LOCAL_FILTER_SINGLES-CCEOM", true]], "local_filter_singles (cclambda)": [[1704, "term-LOCAL_FILTER_SINGLES-CCLAMBDA", true]], "local_filter_singles (ccresponse)": [[1704, "term-LOCAL_FILTER_SINGLES-CCRESPONSE", true]], "local_ibo_condition (fisapt)": [[1704, "term-LOCAL_IBO_CONDITION-FISAPT", true]], "local_ibo_power (fisapt)": [[1704, "term-LOCAL_IBO_POWER-FISAPT", true]], "local_ibo_stars (fisapt)": [[1704, "term-LOCAL_IBO_STARS-FISAPT", true]], "local_ibo_stars_completeness (fisapt)": [[1704, "term-LOCAL_IBO_STARS_COMPLETENESS-FISAPT", true]], "local_ibo_use_stars (fisapt)": [[1704, "term-LOCAL_IBO_USE_STARS-FISAPT", true]], "local_maxiter (dlpno)": [[1704, "term-LOCAL_MAXITER-DLPNO", true]], "local_maxiter (fisapt)": [[1704, "term-LOCAL_MAXITER-FISAPT", true]], "local_maxiter (scf)": [[1704, "term-LOCAL_MAXITER-SCF", true]], "local_method (ccenergy)": [[1704, "term-LOCAL_METHOD-CCENERGY", true]], "local_method (cceom)": [[1704, "term-LOCAL_METHOD-CCEOM", true]], "local_method (cclambda)": [[1704, "term-LOCAL_METHOD-CCLAMBDA", true]], "local_method (ccresponse)": [[1704, "term-LOCAL_METHOD-CCRESPONSE", true]], "local_pairdef (ccenergy)": [[1704, "term-LOCAL_PAIRDEF-CCENERGY", true]], "local_pairdef (cclambda)": [[1704, "term-LOCAL_PAIRDEF-CCLAMBDA", true]], "local_pairdef (ccresponse)": [[1704, "term-LOCAL_PAIRDEF-CCRESPONSE", true]], "local_preconditioner (cceom)": [[1704, "term-LOCAL_PRECONDITIONER-CCEOM", true]], "local_use_ghosts (fisapt)": [[1704, "term-LOCAL_USE_GHOSTS-FISAPT", true]], "local_weakp (ccenergy)": [[1704, "term-LOCAL_WEAKP-CCENERGY", true]], "local_weakp (cceom)": [[1704, "term-LOCAL_WEAKP-CCEOM", true]], "local_weakp (cclambda)": [[1704, "term-LOCAL_WEAKP-CCLAMBDA", true]], "local_weakp (ccresponse)": [[1704, "term-LOCAL_WEAKP-CCRESPONSE", true]], "localize() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.localize", false]], "localize() (psi4.core.localizer method)": [[97, "psi4.core.Localizer.localize", false]], "localizer (class in psi4.core)": [[97, "psi4.core.Localizer", false]], "location (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.location", false]], "lock_singlet (psimrcc)": [[1704, "term-LOCK_SINGLET-PSIMRCC", true]], "look_at (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.look_at", false]], "lorentzian (class in psi4.driver.p4util)": [[325, "psi4.driver.p4util.Lorentzian", false]], "lowdin charges": [[1776, "psivar-LOWDIN-CHARGES", false]], "lowertriangle (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.LowerTriangle", false]], "ls_thc_basis_tolerance (globals)": [[1704, "term-LS_THC_BASIS_TOLERANCE-GLOBALS", true]], "ls_thc_computer (class in psi4.core)": [[94, "psi4.core.LS_THC_Computer", false]], "ls_thc_df (globals)": [[1704, "term-LS_THC_DF-GLOBALS", true]], "ls_thc_pruning_scheme (globals)": [[1704, "term-LS_THC_PRUNING_SCHEME-GLOBALS", true]], "ls_thc_radial_points (globals)": [[1704, "term-LS_THC_RADIAL_POINTS-GLOBALS", true]], "ls_thc_s_epsilon (globals)": [[1704, "term-LS_THC_S_EPSILON-GLOBALS", true]], "ls_thc_spherical_points (globals)": [[1704, "term-LS_THC_SPHERICAL_POINTS-GLOBALS", true]], "ls_thc_weights_tolerance (globals)": [[1704, "term-LS_THC_WEIGHTS_TOLERANCE-GLOBALS", true]], "lsda_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.lsda_cutoff", false]], "lse (detci)": [[1704, "term-LSE-DETCI", true]], "lse_collapse (detci)": [[1704, "term-LSE_COLLAPSE-DETCI", true]], "lse_tolerance (detci)": [[1704, "term-LSE_TOLERANCE-DETCI", true]], "madmp2_sleep (dfmp2)": [[1704, "term-MADMP2_SLEEP-DFMP2", true]], "make_filename() (psi4.core.basisset static method)": [[8, "psi4.core.BasisSet.make_filename", false]], "managedmethoderror": [[268, "psi4.driver.ManagedMethodError", false]], "mark_file_for_retention() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.mark_file_for_retention", false]], "mass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.mass", false]], "mass_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.mass_number", false]], "mat2arr() (in module psi4.driver.p4util)": [[363, "psi4.driver.p4util.mat2arr", false]], "mat_num_column_print (globals)": [[1704, "term-MAT_NUM_COLUMN_PRINT-GLOBALS", true]], "math_root": [[1738, "envvar-MATH_ROOT", false]], "matrices() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.matrices", false]], "matrix (class in psi4.core)": [[100, "psi4.core.Matrix", false]], "matrix() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.matrix", false]], "matrix() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.matrix", false]], "matrix_irrep() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.matrix_irrep", false]], "matrixfactory (class in psi4.core)": [[101, "psi4.core.MatrixFactory", false]], "max() 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[[1704, "term-MAX_MOGRAD_CONVERGENCE-DFOCC", true]], "max_mograd_convergence (occ)": [[1704, "term-MAX_MOGRAD_CONVERGENCE-OCC", true]], "max_nbody (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.max_nbody", false]], "max_nprimitive() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.max_nprimitive", false]], "max_num_vecs (adc)": [[1704, "term-MAX_NUM_VECS-ADC", true]], "max_num_vecs (detci)": [[1704, "term-MAX_NUM_VECS-DETCI", true]], "max_points() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.max_points", false]], "max_points() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.max_points", false]], "max_points() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.max_points", false]], "max_radial_moment (globals)": [[1704, "term-MAX_RADIAL_MOMENT-GLOBALS", true]], "maximum() (psi4.driver.p4util.gaussian method)": [[322, "psi4.driver.p4util.Gaussian.maximum", false]], "maximum() (psi4.driver.p4util.lineshape method)": [[324, "psi4.driver.p4util.Lineshape.maximum", false]], "maximum() (psi4.driver.p4util.lorentzian method)": [[325, "psi4.driver.p4util.Lorentzian.maximum", false]], "maxiter (adc)": [[1704, "term-MAXITER-ADC", true]], "maxiter (ccenergy)": [[1704, "term-MAXITER-CCENERGY", true]], "maxiter (cceom)": [[1704, "term-MAXITER-CCEOM", true]], "maxiter (cclambda)": [[1704, "term-MAXITER-CCLAMBDA", true]], "maxiter (ccresponse)": [[1704, "term-MAXITER-CCRESPONSE", true]], "maxiter (dct)": [[1704, "term-MAXITER-DCT", true]], "maxiter (fisapt)": [[1704, "term-MAXITER-FISAPT", true]], "maxiter (fnocc)": [[1704, "term-MAXITER-FNOCC", true]], "maxiter (mcscf)": [[1704, "term-MAXITER-MCSCF", true]], "maxiter (pe)": [[1704, "term-MAXITER-PE", true]], "maxiter (psimrcc)": [[1704, "term-MAXITER-PSIMRCC", true]], "maxiter (sapt)": [[1704, "term-MAXITER-SAPT", true]], "maxiter (scf)": [[1704, "term-MAXITER-SCF", true]], "maxr() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.maxR", false]], "mayer indices": [[1776, "psivar-MAYER-INDICES", false]], "mbis": [[1799, "index-1", false]], "mbis charges": [[1776, "psivar-MBIS-CHARGES", false]], "mbis dipoles": [[1776, "psivar-MBIS-DIPOLES", false]], "mbis free atom n volume": [[1776, "psivar-MBIS-FREE-ATOM-n-VOLUME", false]], "mbis octupoles": [[1776, "psivar-MBIS-OCTUPOLES", false]], "mbis quadrupoles": [[1776, "psivar-MBIS-QUADRUPOLES", false]], "mbis radial moments ": [[1776, "psivar-MBIS-RADIAL-MOMENTS-R-3", false]], "mbis valence charges": [[1776, "psivar-MBIS-VALENCE-CHARGES", false]], "mbis valence widths": [[1776, "psivar-MBIS-VALENCE-WIDTHS", false]], "mbis volume ratios": [[1776, "psivar-MBIS-VOLUME-RATIOS", false]], "mbis_d_convergence (globals)": [[1704, "term-MBIS_D_CONVERGENCE-GLOBALS", true]], "mbis_maxiter (globals)": [[1704, "term-MBIS_MAXITER-GLOBALS", true]], "mbis_pruning_scheme (globals)": [[1704, "term-MBIS_PRUNING_SCHEME-GLOBALS", true]], "mbis_radial_points (globals)": [[1704, "term-MBIS_RADIAL_POINTS-GLOBALS", true]], "mbis_spherical_points (globals)": [[1704, "term-MBIS_SPHERICAL_POINTS-GLOBALS", true]], "mcscf": [[1789, "index-0", false], [1789, "index-1", false]], "mcscf total energy": [[1776, "psivar-MCSCF-TOTAL-ENERGY", false]], "mcscf() (in module psi4.core)": [[215, "psi4.core.mcscf", false]], "mcscf_algorithm (detci)": [[1704, "term-MCSCF_ALGORITHM-DETCI", true]], "mcscf_ci_cleanup (detci)": [[1704, "term-MCSCF_CI_CLEANUP-DETCI", true]], "mcscf_diis_error_type (detci)": [[1704, "term-MCSCF_DIIS_ERROR_TYPE-DETCI", true]], "mcscf_diis_freq (detci)": [[1704, "term-MCSCF_DIIS_FREQ-DETCI", true]], "mcscf_diis_max_vecs (detci)": [[1704, "term-MCSCF_DIIS_MAX_VECS-DETCI", true]], "mcscf_diis_start (detci)": [[1704, "term-MCSCF_DIIS_START-DETCI", true]], "mcscf_dpd_cleanup (detci)": [[1704, "term-MCSCF_DPD_CLEANUP-DETCI", true]], "mcscf_e_convergence (detci)": [[1704, "term-MCSCF_E_CONVERGENCE-DETCI", true]], "mcscf_guess (detci)": [[1704, "term-MCSCF_GUESS-DETCI", true]], "mcscf_max_rot (detci)": [[1704, "term-MCSCF_MAX_ROT-DETCI", true]], "mcscf_maxiter (detci)": [[1704, "term-MCSCF_MAXITER-DETCI", true]], "mcscf_object() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.mcscf_object", false]], "mcscf_r_convergence (detci)": [[1704, "term-MCSCF_R_CONVERGENCE-DETCI", true]], "mcscf_rotate (detci)": [[1704, "term-MCSCF_ROTATE-DETCI", true]], "mcscf_so_start_e (detci)": [[1704, "term-MCSCF_SO_START_E-DETCI", true]], "mcscf_so_start_grad (detci)": [[1704, "term-MCSCF_SO_START_GRAD-DETCI", true]], "mcscf_type (detci)": [[1704, "term-MCSCF_TYPE-DETCI", true]], "mdi_run() (in module psi4.driver)": [[312, "psi4.driver.mdi_run", false]], "memdfjk (class in psi4.core)": [[102, "psi4.core.MemDFJK", false]], "memory": [[1832, "index-1", false]], "memory_estimate() (psi4.core.jk method)": [[92, "psi4.core.JK.memory_estimate", false]], "message (psi4.driver.convergenceerror attribute)": [[266, "psi4.driver.ConvergenceError.message", false]], "message (psi4.driver.managedmethoderror attribute)": [[268, "psi4.driver.ManagedMethodError.message", false]], "message (psi4.driver.missingmethoderror attribute)": [[269, "psi4.driver.MissingMethodError.message", false]], "message (psi4.driver.optimizationconvergenceerror attribute)": [[270, "psi4.driver.OptimizationConvergenceError.message", false]], "message (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.message", false]], "message (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.message", false]], "message (psi4.driver.testcomparisonerror attribute)": [[278, "psi4.driver.TestComparisonError.message", false]], "message (psi4.driver.validationerror attribute)": [[280, "psi4.driver.ValidationError.message", false]], "message_box() (in module psi4.driver)": [[313, "psi4.driver.message_box", false]], "message_box() (in module psi4.driver.p4util)": [[364, "psi4.driver.p4util.message_box", false]], "meta_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.meta_cutoff", false]], "metadata (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.metadata", false]], "metameta (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.metameta", false]], "metameta (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.metameta", false]], "method (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.method", false]], "method (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.method", false]], "method (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.method", false]], "method (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.method", false]], "method alias": [[1834, "index-0", false]], "metric() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.metric", false]], "metric_inv() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.metric_inv", false]], "min_ccd_diisvecs (sapt)": [[1704, "term-MIN_CCD_DIISVECS-SAPT", true]], "minao_basis (fisapt)": [[1704, "term-MINAO_BASIS-FISAPT", true]], "minima": [[1802, "index-1", false]], "mintshelper (class in psi4.core)": [[103, "psi4.core.MintsHelper", false]], "mintshelper() (psi4.core.cuhf method)": [[14, "psi4.core.CUHF.mintshelper", false]], "mintshelper() (psi4.core.rhf method)": [[128, "psi4.core.RHF.mintshelper", false]], "mintshelper() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.mintshelper", false]], "mintshelper() (psi4.core.uhf method)": [[145, "psi4.core.UHF.mintshelper", false]], "mintshelper() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mintshelper", false]], "missingmethoderror": [[269, "psi4.driver.MissingMethodError", false]], "mixed (detci)": [[1704, "term-MIXED-DETCI", true]], "mixed4 (detci)": [[1704, "term-MIXED4-DETCI", true]], "mk-mrcc": [[1829, "index-0", false]], "mkl_num_threads": [[1767, "envvar-MKL_NUM_THREADS", false], [1767, "index-8", false]], "mkl_root": [[1738, "envvar-MKL_ROOT", false]], "mo_diis_num_vecs (dfocc)": [[1704, "term-MO_DIIS_NUM_VECS-DFOCC", true]], "mo_elec_dip_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_elec_dip_deriv1", false]], "mo_erf_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_erf_eri", false]], "mo_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_eri", false]], "mo_extents() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.mo_extents", false]], "mo_f12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12", false]], "mo_f12_double_commutator() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12_double_commutator", false]], "mo_f12_squared() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12_squared", false]], "mo_f12g12() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_f12g12", false]], "mo_maxiter (dfocc)": [[1704, "term-MO_MAXITER-DFOCC", true]], "mo_maxiter (occ)": [[1704, "term-MO_MAXITER-OCC", true]], "mo_oei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_oei_deriv1", false]], "mo_oei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_oei_deriv2", false]], "mo_overlap_half_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_overlap_half_deriv1", false]], "mo_read (mcscf)": [[1704, "term-MO_READ-MCSCF", true]], "mo_read (occ)": [[1704, "term-MO_READ-OCC", true]], "mo_spin_eri() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_spin_eri", false]], "mo_step_max (dfocc)": [[1704, "term-MO_STEP_MAX-DFOCC", true]], "mo_step_max (occ)": [[1704, "term-MO_STEP_MAX-OCC", true]], "mo_tei_deriv1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_tei_deriv1", false]], "mo_tei_deriv2() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_tei_deriv2", false]], "mo_transform() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.mo_transform", false]], "mo_write (occ)": [[1704, "term-MO_WRITE-OCC", true]], "module": [[1772, "module-psi4.driver.qcdb.vib", false], [1827, "module-psi4.core", false], [1827, "module-psi4.driver", false], [1827, "module-psi4.driver.p4util", false]], "module (cphf)": [[1704, "term-MODULE-CPHF", true]], "module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.module", false]], "mofa() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFa", false]], "mofb() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFb", false]], "mofeff() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.moFeff", false]], "mograd_damping (occ)": [[1704, "term-MOGRAD_DAMPING-OCC", true]], "molden": [[1791, "index-0", false]], "molden() (in module psi4.driver)": [[314, "psi4.driver.molden", false]], "molden_with_virtual (globals)": [[1704, "term-MOLDEN_WITH_VIRTUAL-GLOBALS", true]], "molden_write (dfocc)": [[1704, "term-MOLDEN_WRITE-DFOCC", true]], "molden_write (scf)": [[1704, "term-MOLDEN_WRITE-SCF", true]], "moldenwriter (class in psi4.core)": [[104, "psi4.core.MoldenWriter", false]], "molecular_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.molecular_charge", false]], "moleculargrid (class in psi4.core)": [[105, "psi4.core.MolecularGrid", false]], "molecule": [[1782, "index-4", false], [1833, "index-0", false], [1833, "index-1", false], [1833, "index-2", false], [1833, "index-3", false], [1833, "index-4", false], [1833, "index-5", false], [1833, "index-7", false]], "molecule (class in psi4.core)": [[106, "psi4.core.Molecule", false]], "molecule (class in psi4.driver.qcdb)": [[1768, "psi4.driver.qcdb.Molecule", false]], "molecule (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.molecule", false]], "molecule (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.molecule", false]], "molecule (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.molecule", false]], "molecule (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.molecule", false]], "molecule specification": [[1782, "index-4", false]], "molecule() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.molecule", false]], "molecule() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.molecule", false]], "molecule() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.molecule", false]], "molecule_get_attr() (in module psi4.driver)": [[315, "psi4.driver.molecule_get_attr", false]], "molecule_set_attr() (in module psi4.driver)": [[316, "psi4.driver.molecule_set_attr", false]], "mom": [[1838, "index-2", false]], "mom_excited_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.MOM_excited_", false]], "mom_occ (scf)": [[1704, "term-MOM_OCC-SCF", true]], "mom_performed_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.MOM_performed_", false]], "mom_start (scf)": [[1704, "term-MOM_START-SCF", true]], "mom_vir (scf)": [[1704, "term-MOM_VIR-SCF", true]], "montage": [[1750, "envvar-MONTAGE", false], [1750, "index-2", false]], "mospace (class in psi4.core)": [[98, "psi4.core.MOSpace", false]], "move_atom() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.move_atom", false]], "move_to_com() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.move_to_com", false]], "mowriter (class in psi4.core)": [[99, "psi4.core.MOWriter", false]], "mp2": [[1756, "index-0", false]], "mp2 alpha-alpha pair energies": [[1776, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", false]], "mp2 alpha-beta pair energies": [[1776, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", false]], "mp2 correlation energy": [[1776, "psivar-MP2-CORRELATION-ENERGY", false]], "mp2 dipole gradient": [[1776, "psivar-MP2-DIPOLE-GRADIENT", false]], "mp2 doubles energy": [[1776, "psivar-MP2-DOUBLES-ENERGY", false]], "mp2 opposite-spin correlation energy": [[1776, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp2 same-spin correlation energy": [[1776, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", false]], "mp2 singles energy": [[1776, "psivar-MP2-SINGLES-ENERGY", false]], "mp2 singlet pair energies": [[1776, "psivar-MP2-SINGLET-PAIR-ENERGIES", false]], "mp2 total energy": [[1776, "psivar-MP2-TOTAL-ENERGY", false]], "mp2 total gradient": [[1776, "psivar-MP2-TOTAL-GRADIENT", false]], "mp2 total hessian": [[1776, "psivar-MP2-TOTAL-HESSIAN", false]], "mp2 triplet pair energies": [[1776, "psivar-MP2-TRIPLET-PAIR-ENERGIES", false]], "mp2-ccsd total energy": [[1776, "psivar-MP2-CCSD-TOTAL-ENERGY", false]], "mp2.5 correlation energy": [[1776, "psivar-MP2.5-CORRELATION-ENERGY", false]], "mp2.5 doubles energy": [[1776, "psivar-MP2.5-DOUBLES-ENERGY", false]], "mp2.5 opposite-spin correlation energy": [[1776, "psivar-MP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp2.5 same-spin correlation energy": [[1776, "psivar-MP2.5-SAME-SPIN-CORRELATION-ENERGY", false]], "mp2.5 singles energy": [[1776, "psivar-MP2.5-SINGLES-ENERGY", false]], "mp2.5 total energy": [[1776, "psivar-MP2.5-TOTAL-ENERGY", false]], "mp2_amp_type (dfocc)": [[1704, "term-MP2_AMP_TYPE-DFOCC", true]], "mp2_amps_print (ccenergy)": [[1704, "term-MP2_AMPS_PRINT-CCENERGY", true]], "mp2_ccsd_method (psimrcc)": [[1704, "term-MP2_CCSD_METHOD-PSIMRCC", true]], "mp2_guess (psimrcc)": [[1704, "term-MP2_GUESS-PSIMRCC", true]], "mp2_os_scale (ccenergy)": [[1704, "term-MP2_OS_SCALE-CCENERGY", true]], "mp2_os_scale (dfmp2)": [[1704, "term-MP2_OS_SCALE-DFMP2", true]], "mp2_os_scale (dfocc)": [[1704, "term-MP2_OS_SCALE-DFOCC", true]], "mp2_os_scale (occ)": [[1704, "term-MP2_OS_SCALE-OCC", true]], "mp2_scale_os (fnocc)": [[1704, "term-MP2_SCALE_OS-FNOCC", true]], "mp2_scale_ss (fnocc)": [[1704, "term-MP2_SCALE_SS-FNOCC", true]], "mp2_sos_scale (dfocc)": [[1704, "term-MP2_SOS_SCALE-DFOCC", true]], "mp2_sos_scale (occ)": [[1704, "term-MP2_SOS_SCALE-OCC", true]], "mp2_sos_scale2 (dfocc)": [[1704, "term-MP2_SOS_SCALE2-DFOCC", true]], "mp2_sos_scale2 (occ)": [[1704, "term-MP2_SOS_SCALE2-OCC", true]], "mp2_ss_scale (ccenergy)": [[1704, "term-MP2_SS_SCALE-CCENERGY", true]], "mp2_ss_scale (dfmp2)": [[1704, "term-MP2_SS_SCALE-DFMP2", true]], "mp2_ss_scale (dfocc)": [[1704, "term-MP2_SS_SCALE-DFOCC", true]], "mp2_ss_scale (occ)": [[1704, "term-MP2_SS_SCALE-OCC", true]], "mp2_type (globals)": [[1704, "term-MP2_TYPE-GLOBALS", true]], "mp3 correlation energy": [[1776, "psivar-MP3-CORRELATION-ENERGY", false]], "mp3 doubles energy": [[1776, "psivar-MP3-DOUBLES-ENERGY", false]], "mp3 opposite-spin correlation energy": [[1776, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "mp3 same-spin correlation energy": [[1776, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", false]], "mp3 singles energy": [[1776, "psivar-MP3-SINGLES-ENERGY", false]], "mp3 total energy": [[1776, "psivar-MP3-TOTAL-ENERGY", false]], "mp4": [[1771, "index-1", false]], "mp4 correlation energy": [[1776, "psivar-MP4-CORRELATION-ENERGY", false]], "mp4 total energy": [[1776, "psivar-MP4-TOTAL-ENERGY", false]], "mp4(sdq) correlation energy": [[1776, "psivar-MP4-SDQ-CORRELATION-ENERGY", false]], "mp4(sdq) total energy": [[1776, "psivar-MP4-SDQ-TOTAL-ENERGY", false]], "mp4(sdtq) correlation energy": [[1776, "psivar-MP4-SDTQ-CORRELATION-ENERGY", false]], "mp4(sdtq) total energy": [[1776, "psivar-MP4-SDTQ-TOTAL-ENERGY", false]], "mp4(t) correction energy": [[1776, "psivar-MP4-T-CORRECTION-ENERGY", false]], "mp_type (globals)": [[1704, "term-MP_TYPE-GLOBALS", true]], "mpn (detci)": [[1704, "term-MPN-DETCI", true]], "mpn correlation energy": [[1776, "psivar-MPn-CORRELATION-ENERGY", false]], "mpn total energy": [[1776, "psivar-MPn-TOTAL-ENERGY", false]], "mpn_order_save (detci)": [[1704, "term-MPN_ORDER_SAVE-DETCI", true]], "mpn_schmidt (detci)": [[1704, "term-MPN_SCHMIDT-DETCI", true]], "mpn_wigner (detci)": [[1704, "term-MPN_WIGNER-DETCI", true]], "mrcc": [[1792, "index-0", false]], "mrcc total energy": [[1776, "psivar-MRCC-TOTAL-ENERGY", false]], "mrcc_generate_input() (in module psi4.core)": [[216, "psi4.core.mrcc_generate_input", false]], "mrcc_level (mrcc)": [[1704, "term-MRCC_LEVEL-MRCC", true]], "mrcc_load_densities() (in module psi4.core)": [[217, "psi4.core.mrcc_load_densities", false]], "mrcc_method (mrcc)": [[1704, "term-MRCC_METHOD-MRCC", true]], "mrcc_num_doublet_roots (mrcc)": [[1704, "term-MRCC_NUM_DOUBLET_ROOTS-MRCC", true]], "mrcc_num_singlet_roots (mrcc)": [[1704, "term-MRCC_NUM_SINGLET_ROOTS-MRCC", true]], "mrcc_num_triplet_roots (mrcc)": [[1704, "term-MRCC_NUM_TRIPLET_ROOTS-MRCC", true]], "mrcc_omp_num_threads (mrcc)": [[1704, "term-MRCC_OMP_NUM_THREADS-MRCC", true]], "mrcc_restart (mrcc)": [[1704, "term-MRCC_RESTART-MRCC", true]], "mrpt total energy": [[1776, "psivar-MRPT-TOTAL-ENERGY", false]], "ms0 (detci)": [[1704, "term-MS0-DETCI", true]], "mtd 128-pole": [[1776, "psivar-mtd-128-POLE", false]], "mtd 32-pole": [[1776, "psivar-mtd-32-POLE", false]], "mtd 64-pole": [[1776, "psivar-mtd-64-POLE", false]], "mtd dipole": [[1776, "psivar-mtd-DIPOLE", false]], "mtd hexadecapole": [[1776, "psivar-mtd-HEXADECAPOLE", false]], "mtd octupole": [[1776, "psivar-mtd-OCTUPOLE", false]], "mtd quadrupole": [[1776, "psivar-mtd-QUADRUPOLE", false]], "mulliken charges": [[1776, "psivar-MULLIKEN-CHARGES", false]], "multi-configurational self-consistent-field": [[1789, "index-2", false]], "multiple fragments": [[1833, "index-7", false]], "multiple in input file": [[1833, "index-1", false]], "multiple within molecule": [[1730, "index-1", false]], "multiplicity": [[1833, "index-2", false]], "multiplicity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.multiplicity", false]], "multipole_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.multipole_grad", false]], "multipoleint (class in psi4.core)": [[107, "psi4.core.MultipoleInt", false]], "multipolesymmetry (class in psi4.core)": [[108, "psi4.core.MultipoleSymmetry", false]], "multireference": [[1829, "index-0", false]], "n() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.n", false]], "n() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.n", false]], "n_ecp_core() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_ecp_core", false]], "n_ecp_shell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_ecp_shell_on_center", false]], "n_frozen_core() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.n_frozen_core", false]], "nablaint (class in psi4.core)": [[109, "psi4.core.NablaInt", false]], "nallatom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nallatom", false]], "nalpha() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalpha", false]], "nalphapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nalphapi", false]], "name (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.name", false]], "name (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.name", false]], "name (psi4.core.dimension attribute)": [[64, "psi4.core.Dimension.name", false]], "name (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.name", false]], "name (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.name", false]], "name (psi4.core.geometryunits attribute)": [[83, "psi4.core.GeometryUnits.name", false]], "name (psi4.core.intvector attribute)": [[88, "psi4.core.IntVector.name", false]], "name (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.name", false]], "name (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.name", false]], "name (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.name", false]], "name (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.name", false]], "name (psi4.core.vector attribute)": [[148, "psi4.core.Vector.name", false]], "name() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.name", false]], "name() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.name", false]], "name() (psi4.core.functional method)": [[80, "psi4.core.Functional.name", false]], "name() (psi4.core.jk method)": [[92, "psi4.core.JK.name", false]], "name() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.name", false]], "name() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.name", false]], "name() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.name", false]], "name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.name", false]], "nao() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nao", false]], "nat_orbs (detci)": [[1704, "term-NAT_ORBS-DETCI", true]], "nat_orbs (dfocc)": [[1704, "term-NAT_ORBS-DFOCC", true]], "nat_orbs (fnocc)": [[1704, "term-NAT_ORBS-FNOCC", true]], "nat_orbs (occ)": [[1704, "term-NAT_ORBS-OCC", true]], "nat_orbs_t2 (sapt)": [[1704, "term-NAT_ORBS_T2-SAPT", true]], "nat_orbs_t3 (sapt)": [[1704, "term-NAT_ORBS_T3-SAPT", true]], "nat_orbs_v4 (sapt)": [[1704, "term-NAT_ORBS_V4-SAPT", true]], "natom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.natom", false]], "naux (cc)": [[1776, "psivar-NAUX-CC", false]], "naux (scf)": [[1776, "psivar-NAUX-SCF", false]], "nbeta() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbeta", false]], "nbetapi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nbetapi", false]], "nbf() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nbf", false]], "nbf() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.nbf", false]], "nblocks() (psi4.core.vbase method)": [[147, "psi4.core.VBase.nblocks", false]], "nbodies_per_mc_level (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.nbodies_per_mc_level", false]], "nbody (i, j, ..., k)@(a, b, ..., c) total energy": [[1776, "psivar-NBODY-i-j-...-k-a-b-...-c-TOTAL-ENERGY", false]], "nbody number": [[1776, "psivar-NBODY-NUMBER", false]], "nbody() (in module psi4.driver.driver_nbody)": [[1794, "psi4.driver.driver_nbody.nbody", false]], "ncartesian (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.ncartesian", false]], "ncd() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.ncd", false]], "ncenter (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.ncenter", false]], "ndet() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.ndet", false]], "needs_grac() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_grac", false]], "needs_vv10() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_vv10", false]], "needs_xc() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.needs_xc", false]], "new_civector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.new_civector", false]], "new_triples (ccenergy)": [[1704, "term-NEW_TRIPLES-CCENERGY", true]], "new_triples (cceom)": [[1704, "term-NEW_TRIPLES-CCEOM", true]], "new_vector() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.new_vector", false]], "next() (psi4.core.aoshellcombinationsiterator method)": [[3, "psi4.core.AOShellCombinationsIterator.next", false]], "nfragments (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.nfragments", false]], "nfragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nfragments", false]], "nfrzc() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nfrzc", false]], "nfunction (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.nfunction", false]], "ngamma() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.ngamma", false]], "nil() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.nil", false]], "nirrep() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.nirrep", false]], "nirrep() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.nirrep", false]], "nirrep() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.nirrep", false]], "nirrep() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.nirrep", false]], "nirrep() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.nirrep", false]], "nirrep() (psi4.core.vector method)": [[148, "psi4.core.Vector.nirrep", false]], "nirrep() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nirrep", false]], "nl_dispersion_parameters (scf)": [[1704, "term-NL_DISPERSION_PARAMETERS-SCF", true]], "nmo() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmo", false]], "nmopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nmopi", false]], "no_dfile (detci)": [[1704, "term-NO_DFILE-DETCI", true]], "no_occupations() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.no_occupations", false]], "no_reorient": [[1833, "index-2", false]], "no_singles (psimrcc)": [[1704, "term-NO_SINGLES-PSIMRCC", true]], "nocp (psi4.driver.driver_nbody.bsseenum attribute)": [[1794, "psi4.driver.driver_nbody.BsseEnum.nocp", false]], "norm() (psi4.core.civector method)": [[12, "psi4.core.CIVector.norm", false]], "norm() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.norm", false]], "normal_modes_write (findif)": [[1704, "term-NORMAL_MODES_WRITE-FINDIF", true]], "normalize() (psi4.core.vector3 method)": [[149, "psi4.core.Vector3.normalize", false]], "normalized (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.Normalized", false]], "np (psi4.core.civector attribute)": [[12, "psi4.core.CIVector.np", false]], "np (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.np", false]], "np (psi4.core.vector attribute)": [[148, "psi4.core.Vector.np", false]], "np_read() (psi4.core.matrix class method)": [[100, "psi4.core.Matrix.np_read", false]], "np_read() (psi4.core.vector class method)": [[148, "psi4.core.Vector.np_read", false]], "np_write() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.np_write", false]], "np_write() (psi4.core.vector method)": [[148, "psi4.core.Vector.np_write", false]], "nph (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.nph", false]], "nph (psi4.core.vector attribute)": [[148, "psi4.core.Vector.nph", false]], "npoints() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.npoints", false]], "npoints() (psi4.core.moleculargrid method)": [[105, "psi4.core.MolecularGrid.npoints", false]], "nprimitive (psi4.core.gaussianshell attribute)": [[81, "psi4.core.GaussianShell.nprimitive", false]], "nprimitive() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nprimitive", false]], "nshell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nshell", false]], "nshell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.nshell_on_center", false]], "nso() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nso", false]], "nsopi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.nsopi", false]], "nuclear repulsion energy": [[1776, "psivar-NUCLEAR-REPULSION-ENERGY", false]], "nuclear() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.nuclear", false]], "nuclear_dipole() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_dipole", false]], "nuclear_repulsion_energy() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy", false]], "nuclear_repulsion_energy_deriv1() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy_deriv1", false]], "nuclear_repulsion_energy_deriv2() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.nuclear_repulsion_energy_deriv2", false]], "num_amps_print (ccenergy)": [[1704, "term-NUM_AMPS_PRINT-CCENERGY", true]], "num_amps_print (cceom)": [[1704, "term-NUM_AMPS_PRINT-CCEOM", true]], "num_amps_print (cclambda)": [[1704, "term-NUM_AMPS_PRINT-CCLAMBDA", true]], "num_amps_print (ccresponse)": [[1704, "term-NUM_AMPS_PRINT-CCRESPONSE", true]], "num_amps_print (detci)": [[1704, "term-NUM_AMPS_PRINT-DETCI", true]], "num_core_orbitals (adc)": [[1704, "term-NUM_CORE_ORBITALS-ADC", true]], "num_dets_print (detci)": [[1704, "term-NUM_DETS_PRINT-DETCI", true]], "num_frozen_docc (globals)": [[1704, "term-NUM_FROZEN_DOCC-GLOBALS", true]], "num_frozen_uocc (globals)": [[1704, "term-NUM_FROZEN_UOCC-GLOBALS", true]], "num_guesses (adc)": [[1704, "term-NUM_GUESSES-ADC", true]], "num_init_vecs (detci)": [[1704, "term-NUM_INIT_VECS-DETCI", true]], "num_roots (detci)": [[1704, "term-NUM_ROOTS-DETCI", true]], "numint_grid() (psi4.core.numinthelper method)": [[110, "psi4.core.NumIntHelper.numint_grid", false]], "numinthelper (class in psi4.core)": [[110, "psi4.core.NumIntHelper", false]], "numpy": [[1797, "index-0", false]], "occ() (in module psi4.core)": [[218, "psi4.core.occ", false]], "occ() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.occ", false]], "occ_orbs_print (dfocc)": [[1704, "term-OCC_ORBS_PRINT-DFOCC", true]], "occ_orbs_print (occ)": [[1704, "term-OCC_ORBS_PRINT-OCC", true]], "occ_percentage (fnocc)": [[1704, "term-OCC_PERCENTAGE-FNOCC", true]], "occ_tolerance (fnocc)": [[1704, "term-OCC_TOLERANCE-FNOCC", true]], "occ_tolerance (sapt)": [[1704, "term-OCC_TOLERANCE-SAPT", true]], "occupation_a() (psi4.core.hf method)": [[84, "psi4.core.HF.occupation_a", false]], "occupation_b() (psi4.core.hf method)": [[84, "psi4.core.HF.occupation_b", false]], "ocepa(0) correlation energy": [[1776, "psivar-OCEPA-0-CORRELATION-ENERGY", false]], "ocepa(0) total energy": [[1776, "psivar-OCEPA-0-TOTAL-ENERGY", false]], "odc_guess (dct)": [[1704, "term-ODC_GUESS-DCT", true]], "oeprop": [[1799, "index-0", false]], "oeprop (class in psi4.core)": [[111, "psi4.core.OEProp", false]], "oeprop (dfocc)": [[1704, "term-OEPROP-DFOCC", true]], "oeprop (occ)": [[1704, "term-OEPROP-OCC", true]], "oeprop() (in module psi4.driver)": [[317, "psi4.driver.oeprop", false]], "oeprop() (in module psi4.driver.p4util)": [[365, "psi4.driver.p4util.oeprop", false]], "offdiagonal_ccsd_t (psimrcc)": [[1704, "term-OFFDIAGONAL_CCSD_T-PSIMRCC", true]], "olccd": [[1798, "index-1", false], [1798, "index-5", false]], "olccd correlation energy": [[1776, "psivar-OLCCD-CORRELATION-ENERGY", false]], "olccd doubles energy": [[1776, "psivar-OLCCD-DOUBLES-ENERGY", false]], "olccd opposite-spin correlation energy": [[1776, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "olccd reference correction energy": [[1776, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", false]], "olccd same-spin correlation energy": [[1776, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", false]], "olccd singles energy": [[1776, "psivar-OLCCD-SINGLES-ENERGY", false]], "olccd total energy": [[1776, "psivar-OLCCD-TOTAL-ENERGY", false]], "omega (ccresponse)": [[1704, "term-OMEGA-CCRESPONSE", true]], "omega() (psi4.core.functional method)": [[80, "psi4.core.Functional.omega", false]], "omega_erf (mints)": [[1704, "term-OMEGA_ERF-MINTS", true]], "omp2": [[1798, "index-1", false], [1798, "index-2", false]], "omp2 correlation energy": [[1776, "psivar-OMP2-CORRELATION-ENERGY", false]], "omp2 doubles energy": [[1776, "psivar-OMP2-DOUBLES-ENERGY", false]], "omp2 opposite-spin correlation energy": [[1776, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp2 reference correction energy": [[1776, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", false]], "omp2 same-spin correlation energy": [[1776, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", false]], "omp2 total energy": [[1776, "psivar-OMP2-TOTAL-ENERGY", false]], "omp2.5": [[1798, "index-4", false]], "omp2.5 correlation energy": [[1776, "psivar-OMP2.5-CORRELATION-ENERGY", false]], "omp2.5 doubles energy": [[1776, "psivar-OMP2.5-DOUBLES-ENERGY", false]], "omp2.5 opposite-spin correlation energy": [[1776, "psivar-OMP2.5-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp2.5 reference correction energy": [[1776, "psivar-OMP2.5-REFERENCE-CORRECTION-ENERGY", false]], "omp2.5 same-spin correlation energy": [[1776, "psivar-OMP2.5-SAME-SPIN-CORRELATION-ENERGY", false]], "omp2.5 total energy": [[1776, "psivar-OMP2.5-TOTAL-ENERGY", false]], "omp3": [[1798, "index-1", false], [1798, "index-3", false]], "omp3 correlation energy": [[1776, "psivar-OMP3-CORRELATION-ENERGY", false]], "omp3 doubles energy": [[1776, "psivar-OMP3-DOUBLES-ENERGY", false]], "omp3 opposite-spin correlation energy": [[1776, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "omp3 reference correction energy": [[1776, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", false]], "omp3 same-spin correlation energy": [[1776, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", false]], "omp3 total energy": [[1776, "psivar-OMP3-TOTAL-ENERGY", false]], "omp_nested": [[1756, "index-2", false], [1756, "index-3", false], [1767, "envvar-OMP_NESTED", false]], "omp_num_threads": [[661, "index-0", false], [1206, "index-0", false], [1224, "index-0", false], [1240, "index-0", false], [1704, "index-0", false], [1704, "index-1", false], [1743, "index-9", false], [1767, "envvar-OMP_NUM_THREADS", false], [1767, "index-14", false], [1767, "index-7", false]], "one-electron energy": [[1776, "psivar-ONE-ELECTRON-ENERGY", false]], "one_electron_integrals() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.one_electron_integrals", false]], "onebodyaoint (class in psi4.core)": [[112, "psi4.core.OneBodyAOInt", false]], "onebodysoint (class in psi4.core)": [[113, "psi4.core.OneBodySOInt", false]], "onel_hx() (psi4.core.hf method)": [[84, "psi4.core.HF.onel_Hx", false]], "onepdm (dfmp2)": [[1704, "term-ONEPDM-DFMP2", true]], "onepot_grid_read (scf)": [[1704, "term-ONEPOT_GRID_READ-SCF", true]], "oo_scale (dfocc)": [[1704, "term-OO_SCALE-DFOCC", true]], "opdm (dct)": [[1704, "term-OPDM-DCT", true]], "opdm (detci)": [[1704, "term-OPDM-DETCI", true]], "opdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.opdm", false]], "opdm_only (ccdensity)": [[1704, "term-OPDM_ONLY-CCDENSITY", true]], "opdm_relax (ccdensity)": [[1704, "term-OPDM_RELAX-CCDENSITY", true]], "opdm_relax (dfmp2)": [[1704, "term-OPDM_RELAX-DFMP2", true]], "open() (psi4.core.io method)": [[86, "psi4.core.IO.open", false]], "open_check() (psi4.core.io method)": [[86, "psi4.core.IO.open_check", false]], "operate() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.operate", false]], "opt()": [[1800, "index-0", false]], "opt() (in module psi4.driver)": [[318, "psi4.driver.opt", false]], "opt_coordinates (optking)": [[1704, "term-OPT_COORDINATES-OPTKING", true]], "opt_method (dfocc)": [[1704, "term-OPT_METHOD-DFOCC", true]], "opt_method (occ)": [[1704, "term-OPT_METHOD-OCC", true]], "opt_restart (optking)": [[1704, "term-OPT_RESTART-OPTKING", true]], "opt_type (optking)": [[1704, "term-OPT_TYPE-OPTKING", true]], "optimization iterations": [[1776, "psivar-OPTIMIZATION-ITERATIONS", false]], "optimizationconvergenceerror": [[270, "psi4.driver.OptimizationConvergenceError", false]], "optimize()": [[1800, "index-0", false]], "optimize() (in module psi4.driver)": [[319, "psi4.driver.optimize", false]], "optimize_geometric() (in module psi4.driver)": [[320, "psi4.driver.optimize_geometric", false]], "option_exists_in_module() (in module psi4.core)": [[219, "psi4.core.option_exists_in_module", false]], "options (class in psi4.core)": [[114, "psi4.core.Options", false]], "options() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.options", false]], "options_to_python() (in module psi4.core)": [[220, "psi4.core.options_to_python", false]], "optionsstate (class in psi4.driver.p4util)": [[327, "psi4.driver.p4util.OptionsState", false]], "optionsstatecm() (in module psi4.driver.p4util)": [[328, "psi4.driver.p4util.OptionsStateCM", false]], "optionstate (class in psi4.driver.p4util)": [[326, "psi4.driver.p4util.OptionState", false]], "orb_opt (dfocc)": [[1704, "term-ORB_OPT-DFOCC", true]], "orb_opt (occ)": [[1704, "term-ORB_OPT-OCC", true]], "orb_resp_solver (dfocc)": [[1704, "term-ORB_RESP_SOLVER-DFOCC", true]], "orb_resp_solver (occ)": [[1704, "term-ORB_RESP_SOLVER-OCC", true]], "orbital-optimized methods": [[1798, "index-1", false]], "orbital-optimized methods, olccd": [[1798, "index-0", false]], "orbital-optimized methods, omp2": [[1798, "index-0", false]], "orbital-optimized methods, omp2.5": [[1798, "index-0", false]], "orbital-optimized methods, omp3": [[1798, "index-0", false]], "orbital_level_shift (dct)": [[1704, "term-ORBITAL_LEVEL_SHIFT-DCT", true]], "orbital_values() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.orbital_values", false]], "orbitals_write (scf)": [[1704, "term-ORBITALS_WRITE-SCF", true]], "orbitalspace (class in psi4.core)": [[115, "psi4.core.OrbitalSpace", false]], "order() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.order", false]], "order() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.order", false]], "ordered_params (psi4.driver.empiricaldispersion attribute)": [[267, "psi4.driver.EmpiricalDispersion.ordered_params", false]], "ordered_params (psi4.driver.procrouting.empirical_dispersion.empiricaldispersion attribute)": [[1759, "psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion.ordered_params", false]], "oremp": [[1798, "index-6", false]], "oremp2 correlation 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false]], "orth_type (dfocc)": [[1704, "term-ORTH_TYPE-DFOCC", true]], "orth_type (occ)": [[1704, "term-ORTH_TYPE-OCC", true]], "os_scale (occ)": [[1704, "term-OS_SCALE-OCC", true]], "outfile_name() (in module psi4.core)": [[221, "psi4.core.outfile_name", false]], "output": [[1740, "index-2", false], [1752, "index-3", false], [1802, "index-4", false], [1837, "index-5", false], [1843, "index-1", false]], "overlap() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.overlap", false]], "overlap_3c() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.overlap_3c", false]], "overlap_check (cceom)": [[1704, "term-OVERLAP_CHECK-CCEOM", true]], "overlap_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.overlap_grad", false]], "overlapint (class in psi4.core)": [[116, "psi4.core.OverlapInt", false]], "owner_group (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.owner_group", false]], "p (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.p", false]], "p (thermo)": [[1704, "term-P-THERMO", true]], "pair_energies_print (ccenergy)": [[1704, "term-PAIR_ENERGIES_PRINT-CCENERGY", true]], "parallel (scf)": [[1704, "term-PARALLEL-SCF", true]], "parallel operation": [[1767, "index-6", false]], "parent_atom() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.parent_atom", false]], "parent_symmetry (globals)": [[1704, "term-PARENT_SYMMETRY-GLOBALS", true]], "parsingerror": [[271, "psi4.driver.ParsingError", false]], "partial_cholesky_factorize() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.partial_cholesky_factorize", false]], "partition() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.partition", false]], "pasturerequirederror": [[272, "psi4.driver.PastureRequiredError", false]], "path": [[2, "index-1", false], [106, "index-0", false], [1738, "index-1", false], [1738, "index-10", false], [1738, "index-11", false], [1738, "index-12", false], [1738, "index-13", false], [1738, "index-14", false], [1738, "index-15", false], [1738, "index-16", false], [1738, "index-17", false], [1738, "index-18", false], [1738, "index-19", false], [1738, "index-24", false], [1738, "index-25", false], [1738, "index-26", false], [1738, "index-5", false], [1738, "index-7", false], [1743, "index-1", false], [1743, "index-3", false], [1743, "index-5", false], [1743, "index-7", false], [1748, "index-0", false], [1748, "index-3", false], [1748, "index-5", false], [1748, "index-6", false], [1748, "index-7", false], [1759, "index-1", false], [1767, "envvar-PATH", false], [1767, "index-17", false], [1767, "index-18", false], [1774, "index-1", false], [1774, "index-2", false], [1792, "index-1", false]], "pbs queueing system": [[1767, "index-9", false]], "pcg_beta_type (dfocc)": [[1704, "term-PCG_BETA_TYPE-DFOCC", true]], "pcg_beta_type (occ)": [[1704, "term-PCG_BETA_TYPE-OCC", true]], "pcg_convergence (dfocc)": [[1704, "term-PCG_CONVERGENCE-DFOCC", true]], "pcg_convergence (occ)": [[1704, "term-PCG_CONVERGENCE-OCC", true]], "pcg_maxiter (dfocc)": [[1704, "term-PCG_MAXITER-DFOCC", true]], "pcg_maxiter (occ)": [[1704, "term-PCG_MAXITER-OCC", true]], "pcm": [[1754, "index-0", false], [1803, "index-0", false], [1803, "index-1", false]], "pcm (globals)": [[1704, "term-PCM-GLOBALS", true]], "pcm polarization energy": [[1776, "psivar-PCM-POLARIZATION-ENERGY", false]], "pcm_cc_type (pcm)": [[1704, "term-PCM_CC_TYPE-PCM", true]], "pcm_enabled() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.PCM_enabled", false]], "pcm_helper() (in module psi4.driver)": [[379, "psi4.driver.pcm_helper", false]], "pcm_helper() (in module psi4.driver.p4util)": [[366, "psi4.driver.p4util.pcm_helper", false]], "pcm_scf_type (pcm)": [[1704, "term-PCM_SCF_TYPE-PCM", true]], "pcmsolver": [[1803, "index-0", false]], "pcmsolver_parsed_fname (pcm)": [[1704, "term-PCMSOLVER_PARSED_FNAME-PCM", true]], "pe": [[1749, "index-0", false], [1749, "index-1", false]], "pe (globals)": [[1704, "term-PE-GLOBALS", true]], "pe energy": [[1776, "psivar-PE-ENERGY", false]], "pe_ecp (pe)": [[1704, "term-PE_ECP-PE", true]], "pep1": [[1804, "index-0", false]], "perturb_cbs (psimrcc)": [[1704, "term-PERTURB_CBS-PSIMRCC", true]], "perturb_cbs_coupling (psimrcc)": [[1704, "term-PERTURB_CBS_COUPLING-PSIMRCC", true]], "perturb_dipole (scf)": [[1704, "term-PERTURB_DIPOLE-SCF", true]], "perturb_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.perturb_grad", false]], "perturb_h (scf)": [[1704, "term-PERTURB_H-SCF", true]], "perturb_magnitude (detci)": [[1704, "term-PERTURB_MAGNITUDE-DETCI", true]], "perturb_magnitude (scf)": [[1704, "term-PERTURB_MAGNITUDE-SCF", true]], "perturb_with (scf)": [[1704, "term-PERTURB_WITH-SCF", true]], "petite_list() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.petite_list", false]], "petite_list() (psi4.core.sobasisset method)": [[132, "psi4.core.SOBasisSet.petite_list", false]], "petite_list1() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.petite_list1", false]], "petitelist (class in psi4.core)": [[118, "psi4.core.PetiteList", false]], "phi_points (scf)": [[1704, "term-PHI_POINTS-SCF", true]], "physconst": [[1706, "index-0", false]], "physical constants": [[1832, "index-0", false]], "pitzer_to_ci_order_onel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_onel", false]], "pitzer_to_ci_order_twoel() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.pitzer_to_ci_order_twoel", false]], "pk_all_nonsym (scf)": [[1704, "term-PK_ALL_NONSYM-SCF", true]], "pk_max_buckets (scf)": [[1704, "term-PK_MAX_BUCKETS-SCF", true]], "plan() (psi4.driver.atomiccomputer method)": [[265, "psi4.driver.AtomicComputer.plan", false]], "plan() (psi4.driver.driver_cbs.compositecomputer method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.plan", false]], "plan() (psi4.driver.driver_findif.finitedifferencecomputer method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.plan", false]], "plan() (psi4.driver.driver_nbody.manybodycomputer method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.plan", false]], "plan() (psi4.driver.task_base.basecomputer method)": [[1768, "psi4.driver.task_base.BaseComputer.plan", false]], "play() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.play", false]], "plugin": [[1807, "index-0", false]], "plugin() (in module psi4.core)": [[222, "psi4.core.plugin", false]], "plugin_close() (in module psi4.core)": [[223, "psi4.core.plugin_close", false]], "plugin_close_all() (in module psi4.core)": [[224, "psi4.core.plugin_close_all", false]], "plugin_load() (in module psi4.core)": [[225, "psi4.core.plugin_load", false]], "plump_qcvar() (in module psi4.driver.p4util)": [[367, "psi4.driver.p4util.plump_qcvar", false]], "pmlocalizer (class in psi4.core)": [[117, "psi4.core.PMLocalizer", false]], "pno_convergence (dlpno)": [[1704, "term-PNO_CONVERGENCE-DLPNO", true]], "point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.point_group", false]], "point_values() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.point_values", false]], "pointfunctions (class in psi4.core)": [[119, "psi4.core.PointFunctions", false]], "pointgroup (class in psi4.core)": [[120, "psi4.core.PointGroup", false]], "points (findif)": [[1704, "term-POINTS-FINDIF", true]], "pop() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.pop", false]], "populateextern() (psi4.driver.qmmmbohr method)": [[275, "psi4.driver.QMMMbohr.populateExtern", false]], "position_camera() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.position_camera", false]], "potential_grad() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.potential_grad", false]], "potential_integral() (psi4.core.numinthelper method)": [[110, 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"psi4.core.MolecularGrid.print", false]], "print() (psi4.core.petitelist method)": [[118, "psi4.core.PetiteList.print", false]], "print_atom_vector() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.print_atom_vector", false]], "print_basis (scf)": [[1704, "term-PRINT_BASIS-SCF", true]], "print_bond_angles() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_bond_angles", false]], "print_cluster() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_cluster", false]], "print_density_threshold() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_density_threshold", false]], "print_detail() (psi4.core.functional method)": [[80, "psi4.core.Functional.print_detail", false]], "print_detail() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_detail", false]], "print_detail_out() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.print_detail_out", false]], "print_distances() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_distances", false]], "print_dpd_lookup() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.print_dpd_lookup", false]], "print_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.print_energies", false]], "print_energy() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_energy", false]], "print_global_options() (in module psi4.core)": [[227, "psi4.core.print_global_options", false]], "print_global_options() (psi4.core.options method)": [[114, "psi4.core.Options.print_global_options", false]], "print_gradient() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_gradient", false]], "print_header() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.print_header", false]], "print_header() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.print_header", false]], "print_header() (psi4.core.hf method)": [[84, "psi4.core.HF.print_header", false]], "print_header() (psi4.core.jk method)": [[92, "psi4.core.JK.print_header", false]], "print_header() (psi4.core.vbase method)": [[147, "psi4.core.VBase.print_header", false]], "print_hessian() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_hessian", false]], "print_in_input_format() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_in_input_format", false]], "print_module_options() (psi4.core.options method)": [[114, "psi4.core.Options.print_module_options", false]], "print_molden_vibs() (in module psi4.driver.qcdb.vib)": [[388, "psi4.driver.qcdb.vib.print_molden_vibs", false]], "print_mos (scf)": [[1704, "term-PRINT_MOS-SCF", true]], "print_noons (globals)": [[1704, "term-PRINT_NOONS-GLOBALS", true]], "print_opt_params (optking)": [[1704, "term-PRINT_OPT_PARAMS-OPTKING", true]], "print_options() (in module psi4.core)": [[228, "psi4.core.print_options", false]], "print_orbitals() (psi4.core.hf method)": [[84, "psi4.core.HF.print_orbitals", false]], "print_out() (in module psi4.core)": [[229, "psi4.core.print_out", false]], "print_out() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.print_out", false]], "print_out() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.print_out", false]], "print_out() (psi4.core.cdsalc method)": [[15, "psi4.core.CdSalc.print_out", false]], "print_out() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.print_out", false]], "print_out() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.print_out", false]], "print_out() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.print_out", false]], "print_out() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.print_out", false]], "print_out() (psi4.core.functional method)": [[80, "psi4.core.Functional.print_out", false]], "print_out() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.print_out", false]], "print_out() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.print_out", false]], "print_out() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.print_out", false]], "print_out() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out", false]], "print_out() (psi4.core.orbitalspace method)": [[115, "psi4.core.OrbitalSpace.print_out", false]], "print_out() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.print_out", false]], "print_out() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.print_out", false]], "print_out() (psi4.core.vector method)": [[148, "psi4.core.Vector.print_out", false]], "print_out() (psi4.driver.empiricaldispersion method)": [[267, "psi4.driver.EmpiricalDispersion.print_out", false]], "print_out_in_angstrom() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_in_angstrom", false]], "print_out_in_bohr() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_in_bohr", false]], "print_out_of_planes() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_out_of_planes", false]], "print_preiterations() (psi4.core.hf method)": [[84, "psi4.core.HF.print_preiterations", false]], "print_rotational_constants() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.print_rotational_constants", false]], "print_stability_analysis() (psi4.core.hf method)": [[84, "psi4.core.HF.print_stability_analysis", false]], "print_tensor_pqq() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.print_tensor_pqQ", false]], "print_trailer() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.print_trailer", false]], "print_trajectory_xyz_file (optking)": [[1704, "term-PRINT_TRAJECTORY_XYZ_FILE-OPTKING", true]], "print_variables() (in module psi4.core)": [[230, "psi4.core.print_variables", false]], "print_vector() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.print_vector", false]], "print_vibs() (in module psi4.driver.qcdb.vib)": [[389, "psi4.driver.qcdb.vib.print_vibs", false]], "priority (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.priority", false]], "process_grid (scf)": [[1704, "term-PROCESS_GRID-SCF", true]], "process_input() (in module psi4.driver)": [[380, "psi4.driver.process_input", false]], "process_input() (in module psi4.driver.inputparser)": [[1768, "psi4.driver.inputparser.process_input", false]], "project_densities() (psi4.core.fdds_dispersion method)": [[75, "psi4.core.FDDS_Dispersion.project_densities", false]], "prop (class in psi4.core)": [[123, "psi4.core.Prop", false]], "prop()": [[1826, "index-0", false]], "prop() (in module psi4.driver)": [[381, "psi4.driver.prop", false]], "prop_all (ccdensity)": [[1704, "term-PROP_ALL-CCDENSITY", true]], "prop_all (cclambda)": [[1704, "term-PROP_ALL-CCLAMBDA", true]], "prop_root (ccdensity)": [[1704, "term-PROP_ROOT-CCDENSITY", true]], "prop_root (cceom)": [[1704, "term-PROP_ROOT-CCEOM", true]], "prop_root (cclambda)": [[1704, "term-PROP_ROOT-CCLAMBDA", true]], "prop_sym (ccdensity)": [[1704, "term-PROP_SYM-CCDENSITY", true]], "prop_sym (cceom)": [[1704, "term-PROP_SYM-CCEOM", true]], "prop_sym (cclambda)": [[1704, "term-PROP_SYM-CCLAMBDA", true]], "properties (globals)": [[1704, "term-PROPERTIES-GLOBALS", true]], "properties()": [[1826, "index-0", false]], "properties() (in module psi4.driver)": [[382, "psi4.driver.properties", false]], "properties() (psi4.core.vbase method)": [[147, "psi4.core.VBase.properties", false]], "properties_origin (globals)": [[1704, "term-PROPERTIES_ORIGIN-GLOBALS", true]], "property (ccenergy)": [[1704, "term-PROPERTY-CCENERGY", true]], "property (ccresponse)": [[1704, "term-PROPERTY-CCRESPONSE", true]], "protocols (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.protocols", false]], "protointvector (class in psi4.core)": [[124, "psi4.core.ProtoIntVector", false]], "protovector (class in psi4.core)": [[125, "psi4.core.ProtoVector", false]], "provenance() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.provenance", false]], "provenance_stamp() 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[1767, "index-8", false], [1827, "index-2", false], [1827, "index-3", false]], "psiexception": [[273, "psi4.driver.PsiException", false]], "psimrcc() (in module psi4.core)": [[232, "psi4.core.psimrcc", false]], "psio_entry (class in psi4.core)": [[233, "psi4.core.psio_entry", false]], "psioh": [[1708, "index-0", false]], "psipath": [[106, "index-1", false], [1730, "index-4", false], [1730, "index-5", false], [1743, "index-2", false], [1743, "index-4", false], [1743, "index-6", false], [1743, "index-8", false], [1767, "envvar-PSIPATH", false], [1767, "index-11", false], [1767, "index-16", false], [1767, "index-20", false], [1767, "index-21", false], [1767, "index-22", false], [1767, "index-23", false], [1774, "index-3", false], [1782, "index-2", false], [1782, "index-3", false], [1808, "index-1", false], [1835, "index-1", false]], "psirc": [[1767, "index-4", false]], "psireturntype (class in psi4.core)": [[126, "psi4.core.PsiReturnType", false]], "pt_energy (psimrcc)": [[1704, "term-PT_ENERGY-PSIMRCC", true]], "pubchem": [[1833, "index-5", false]], "pure (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.Pure", false]], "puream (globals)": [[1704, "term-PUREAM-GLOBALS", true]], "push_back_external_potential() (psi4.core.hf method)": [[84, "psi4.core.HF.push_back_external_potential", false]], "pythonpath": [[2, "index-0", false], [1738, "index-2", false], [1738, "index-4", false], [1738, "index-6", false], [1752, "index-1", false], [1752, "index-2", false], [1759, "index-2", false], [1767, "envvar-PYTHONPATH", false], [1767, "index-24", false], [1806, "index-1", false], [1807, "index-1", false], [1807, "index-2", false], [1808, "index-0", false]], "q (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.q", false]], "qc_coupling (dct)": [[1704, "term-QC_COUPLING-DCT", true]], "qc_module (globals)": [[1704, "term-QC_MODULE-GLOBALS", true]], "qc_type (dct)": [[1704, "term-QC_TYPE-DCT", true]], "qchf 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"term-RAS3_MAX-DETCI", true]], "ras4 (globals)": [[1704, "term-RAS4-GLOBALS", true]], "ras4_max (detci)": [[1704, "term-RAS4_MAX-DETCI", true]], "raw_compute_properties() (psi4.core.cubeproperties method)": [[21, "psi4.core.CubeProperties.raw_compute_properties", false]], "raw_plot() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.raw_plot", false]], "read() (psi4.core.civector method)": [[12, "psi4.core.CIVector.read", false]], "read_globals() (psi4.core.options method)": [[114, "psi4.core.Options.read_globals", false]], "read_scf_3index (dfocc)": [[1704, "term-READ_SCF_3INDEX-DFOCC", true]], "real (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.Real", false]], "reference (adc)": [[1704, "term-REFERENCE-ADC", true]], "reference (ccdensity)": [[1704, "term-REFERENCE-CCDENSITY", true]], "reference (ccenergy)": [[1704, "term-REFERENCE-CCENERGY", true]], "reference (cceom)": [[1704, "term-REFERENCE-CCEOM", true]], "reference (ccresponse)": [[1704, "term-REFERENCE-CCRESPONSE", true]], "reference (cctransort)": [[1704, "term-REFERENCE-CCTRANSORT", true]], "reference (cctriples)": [[1704, "term-REFERENCE-CCTRIPLES", true]], "reference (dct)": [[1704, "term-REFERENCE-DCT", true]], "reference (detci)": [[1704, "term-REFERENCE-DETCI", true]], "reference (mcscf)": [[1704, "term-REFERENCE-MCSCF", true]], "reference (scf)": [[1704, "term-REFERENCE-SCF", true]], "reference_sym (detci)": [[1704, "term-REFERENCE_SYM-DETCI", true]], "reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.reference_wavefunction", false]], "refresh() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.refresh", false]], "reg_param (dfocc)": [[1704, "term-REG_PARAM-DFOCC", true]], "register_composite_function() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.register_composite_function", false]], "register_xtpl_function() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.register_xtpl_function", false]], "regularization (dfocc)": [[1704, "term-REGULARIZATION-DFOCC", true]], "rehash() (psi4.core.io method)": [[86, "psi4.core.IO.rehash", false]], "reinterpret_coordentry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.reinterpret_coordentry", false]], "relativistic": [[1836, "index-0", false]], "relativistic (globals)": [[1704, "term-RELATIVISTIC-GLOBALS", true]], "relax_guess_orbitals (dct)": [[1704, "term-RELAX_GUESS_ORBITALS-DCT", true]], "relaxed (occ)": [[1704, "term-RELAXED-OCC", true]], "remove() (psi4.core.bsvec method)": [[5, "psi4.core.BSVec.remove", false]], "remove_symmetry() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.remove_symmetry", false]], "remp2 correlation energy": [[1776, "psivar-REMP2-CORRELATION-ENERGY", false]], "remp2 doubles energy": [[1776, "psivar-REMP2-DOUBLES-ENERGY", false]], "remp2 opposite-spin correlation energy": [[1776, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", false]], "remp2 same-spin correlation energy": [[1776, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", false]], "remp2 singles energy": [[1776, "psivar-REMP2-SINGLES-ENERGY", false]], "remp2 total energy": [[1776, "psivar-REMP2-TOTAL-ENERGY", false]], "remp_a (dfocc)": [[1704, "term-REMP_A-DFOCC", true]], "remp_a (occ)": [[1704, "term-REMP_A-OCC", true]], "reopen_outfile() (in module psi4.core)": [[234, "psi4.core.reopen_outfile", false]], "repl_otf (detci)": [[1704, "term-REPL_OTF-DETCI", true]], "reset_ci_h0block() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.reset_ci_H0block", false]], "reset_occ_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.reset_occ_", false]], "reset_occupation() (psi4.core.hf method)": [[84, "psi4.core.HF.reset_occupation", false]], "reset_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.reset_point_group", false]], "reset_so_int() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.reset_so_int", false]], "residue() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.residue", false]], "response_algorithm (dct)": [[1704, "term-RESPONSE_ALGORITHM-DCT", true]], "restart": [[1767, "index-0", false]], "restart (ccenergy)": [[1704, "term-RESTART-CCENERGY", true]], "restart (cclambda)": [[1704, "term-RESTART-CCLAMBDA", true]], "restart (ccresponse)": [[1704, "term-RESTART-CCRESPONSE", true]], "restart (detci)": [[1704, "term-RESTART-DETCI", true]], "restart_eom_cc3 (cceom)": [[1704, "term-RESTART_EOM_CC3-CCEOM", true]], "restore() (psi4.driver.p4util.optionsstate method)": [[327, "psi4.driver.p4util.OptionsState.restore", false]], "restore() (psi4.driver.p4util.optionstate method)": [[326, "psi4.driver.p4util.OptionState.restore", false]], "restricted_docc (globals)": [[1704, "term-RESTRICTED_DOCC-GLOBALS", true]], "restricted_uocc (globals)": [[1704, "term-RESTRICTED_UOCC-GLOBALS", true]], "result (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.result", false]], "result_id (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.result_id", false]], "results_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.results_list", false]], "return_total_data (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.return_total_data", false]], "revoke_global_option_changed() (in module psi4.core)": [[235, "psi4.core.revoke_global_option_changed", false]], "revoke_local_option_changed() (in module psi4.core)": [[236, "psi4.core.revoke_local_option_changed", false]], "rfo_follow_root (optking)": [[1704, "term-RFO_FOLLOW_ROOT-OPTKING", true]], "rfo_normalization_max (optking)": [[1704, "term-RFO_NORMALIZATION_MAX-OPTKING", true]], "rfo_root (optking)": [[1704, "term-RFO_ROOT-OPTKING", true]], "rhf (class in psi4.core)": [[128, "psi4.core.RHF", false]], "rhf_energy() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.rhf_energy", false]], "rhf_triplets (cceom)": [[1704, "term-RHF_TRIPLETS-CCEOM", true]], "right (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.right", false]], "rksfunctions (class in psi4.core)": [[129, "psi4.core.RKSFunctions", false]], "rms() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rms", false]], "rms_disp_g_convergence (optking)": [[1704, "term-RMS_DISP_G_CONVERGENCE-OPTKING", true]], "rms_force_g_convergence (optking)": [[1704, "term-RMS_FORCE_G_CONVERGENCE-OPTKING", true]], "rms_mograd_convergence (dfocc)": [[1704, "term-RMS_MOGRAD_CONVERGENCE-DFOCC", true]], "rms_mograd_convergence (occ)": [[1704, "term-RMS_MOGRAD_CONVERGENCE-OCC", true]], "rohf (class in psi4.core)": [[130, "psi4.core.ROHF", false]], "roots_per_irrep (adc)": [[1704, "term-ROOTS_PER_IRREP-ADC", true]], "roots_per_irrep (ccdensity)": [[1704, "term-ROOTS_PER_IRREP-CCDENSITY", true]], "roots_per_irrep (cceom)": [[1704, "term-ROOTS_PER_IRREP-CCEOM", true]], "roots_per_irrep (cclambda)": [[1704, "term-ROOTS_PER_IRREP-CCLAMBDA", true]], "rotate_columns() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rotate_columns", false]], "rotate_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.rotate_mcscf_integrals", false]], "rotate_mo_angle (mcscf)": [[1704, "term-ROTATE_MO_ANGLE-MCSCF", true]], "rotate_mo_irrep (mcscf)": [[1704, "term-ROTATE_MO_IRREP-MCSCF", true]], "rotate_mo_p (mcscf)": [[1704, "term-ROTATE_MO_P-MCSCF", true]], "rotate_mo_q (mcscf)": [[1704, "term-ROTATE_MO_Q-MCSCF", true]], "rotate_n() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.rotate_n", false]], "rotate_orbitals() (psi4.core.hf method)": [[84, "psi4.core.HF.rotate_orbitals", false]], "rotate_theta() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.rotate_theta", false]], "rotational_constants() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotational_constants", false]], "rotational_symmetry_number (thermo)": [[1704, "term-ROTATIONAL_SYMMETRY_NUMBER-THERMO", true]], "rotational_symmetry_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotational_symmetry_number", false]], "rotor_type() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.rotor_type", false]], "rowdim() (psi4.core.dpdbuf4 method)": [[183, "psi4.core.dpdbuf4.rowdim", false]], "rowdim() (psi4.core.dpdfile2 method)": [[184, "psi4.core.dpdfile2.rowdim", false]], "rowdim() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rowdim", false]], "rows() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.rows", false]], "rpa": [[1841, "index-0", false]], "rsrfo_alpha_max (optking)": [[1704, "term-RSRFO_ALPHA_MAX-OPTKING", true]], "run_ccsd (fnocc)": [[1704, "term-RUN_CCSD-FNOCC", true]], "run_cctransort (cctransort)": [[1704, "term-RUN_CCTRANSORT-CCTRANSORT", true]], "run_cepa (fnocc)": [[1704, "term-RUN_CEPA-FNOCC", true]], "run_cfour() (in module psi4.driver.procrouting.interface_cfour)": [[1743, "psi4.driver.procrouting.interface_cfour.run_cfour", false]], "run_dftd3() (in module qcdb.molecule)": [[1759, "qcdb.Molecule.run_dftd3", false]], "run_dftd3() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_dftd3", false]], "run_dftd4() (in module qcdb.molecule)": [[1759, "qcdb.Molecule.run_dftd4", false]], "run_dftd4() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_dftd4", false]], "run_gcp() (in module qcdb.molecule)": [[1774, "qcdb.Molecule.run_gcp", false]], "run_gcp() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.run_gcp", false]], "run_mp2 (fnocc)": [[1704, "term-RUN_MP2-FNOCC", true]], "run_mp3 (fnocc)": [[1704, "term-RUN_MP3-FNOCC", true]], "run_mp4 (fnocc)": [[1704, "term-RUN_MP4-FNOCC", true]], "s (detci)": [[1704, "term-S-DETCI", true]], "s (psi4.core.aoshellcombinationsiterator attribute)": [[3, "psi4.core.AOShellCombinationsIterator.s", false]], "s() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.S", false]], "s6() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.s6", false]], "s8() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.s8", false]], "s_cholesky_tolerance (scf)": [[1704, "term-S_CHOLESKY_TOLERANCE-SCF", true]], "s_cut (dlpno)": [[1704, "term-S_CUT-DLPNO", true]], "s_orthogonalization (scf)": [[1704, "term-S_ORTHOGONALIZATION-SCF", true]], "s_tolerance (scf)": [[1704, "term-S_TOLERANCE-SCF", true]], "sad_ (psi4.core.hf attribute)": [[84, "psi4.core.HF.sad_", false]], "sad_chol_tolerance (scf)": [[1704, "term-SAD_CHOL_TOLERANCE-SCF", true]], "sad_d_convergence (scf)": [[1704, "term-SAD_D_CONVERGENCE-SCF", true]], "sad_e_convergence (scf)": [[1704, "term-SAD_E_CONVERGENCE-SCF", true]], "sad_frac_occ (scf)": [[1704, "term-SAD_FRAC_OCC-SCF", true]], "sad_maxiter (scf)": [[1704, "term-SAD_MAXITER-SCF", true]], "sad_print (scf)": [[1704, "term-SAD_PRINT-SCF", true]], "sad_scf_type (scf)": [[1704, "term-SAD_SCF_TYPE-SCF", true]], "sad_spin_average (scf)": [[1704, "term-SAD_SPIN_AVERAGE-SCF", true]], "sadguess (class in psi4.core)": [[131, "psi4.core.SADGuess", false]], "salc_name() (psi4.core.cdsalclist method)": [[16, "psi4.core.CdSalcList.salc_name", false]], "salccomponent (class in psi4.core)": [[134, "psi4.core.SalcComponent", false]], "same_a_b_dens() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_dens", false]], "same_a_b_orbs() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.same_a_b_orbs", false]], "sanitize_method() (in module psi4.driver)": [[391, "psi4.driver.sanitize_method", false]], "sanitize_method() (in module psi4.driver.p4util)": [[373, "psi4.driver.p4util.sanitize_method", false]], "sanitize_name() (in module psi4.driver)": [[392, "psi4.driver.sanitize_name", false]], "sapgau_basis (scf)": [[1704, "term-SAPGAU_BASIS-SCF", true]], "sapt": [[1837, "index-0", false], [1837, "index-1", false], [1837, "index-2", false], [1837, "index-3", false], [1837, "index-4", false], [1837, "index-5", false]], "sapt (scf)": [[1704, "term-SAPT-SCF", true]], "sapt alpha": [[1776, "psivar-SAPT-ALPHA", false]], "sapt ct energy": [[1776, "psivar-SAPT-CT-ENERGY", false]], "sapt disp energy": [[1776, "psivar-SAPT-DISP-ENERGY", false]], "sapt disp2(ccd) energy": [[1776, "psivar-SAPT-DISP2-CCD-ENERGY", false]], "sapt disp20 energy": [[1776, "psivar-SAPT-DISP20-ENERGY", false]], "sapt disp21 energy": [[1776, "psivar-SAPT-DISP21-ENERGY", false]], "sapt disp22(s)(ccd) energy": [[1776, "psivar-SAPT-DISP22-S-CCD-ENERGY", false]], "sapt disp22(sdq) energy": [[1776, "psivar-SAPT-DISP22-SDQ-ENERGY", false]], "sapt disp22(t) energy": [[1776, "psivar-SAPT-DISP22-T-ENERGY", false]], "sapt disp22(t)(ccd) energy": [[1776, "psivar-SAPT-DISP22-T-CCD-ENERGY", false]], "sapt disp30 energy": [[1776, "psivar-SAPT-DISP30-ENERGY", false]], "sapt elst energy": [[1776, "psivar-SAPT-ELST-ENERGY", false]], "sapt elst extern-extern energy": [[1776, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", false]], "sapt elst10,r energy": [[1776, "psivar-SAPT-ELST10-R-ENERGY", false]], "sapt elst12,r energy": [[1776, "psivar-SAPT-ELST12-R-ENERGY", false]], "sapt elst13,r energy": [[1776, "psivar-SAPT-ELST13-R-ENERGY", false]], "sapt energy": [[1776, "psivar-SAPT-ENERGY", false]], "sapt est.disp22(t) energy": [[1776, "psivar-SAPT-EST.DISP22-T-ENERGY", false]], "sapt est.disp22(t)(ccd) energy": [[1776, "psivar-SAPT-EST.DISP22-T-CCD-ENERGY", false]], "sapt exch energy": [[1776, "psivar-SAPT-EXCH-ENERGY", false]], "sapt exch-disp20 energy": [[1776, "psivar-SAPT-EXCH-DISP20-ENERGY", false]], "sapt exch-disp20(s^inf) energy": [[1776, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", false]], "sapt exch-disp30 energy": [[1776, "psivar-SAPT-EXCH-DISP30-ENERGY", false]], "sapt exch-ind-disp30 energy": [[1776, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", false]], "sapt exch-ind20,r energy": [[1776, "psivar-SAPT-EXCH-IND20-R-ENERGY", false]], "sapt exch-ind20,u energy": [[1776, "psivar-SAPT-EXCH-IND20-U-ENERGY", false]], "sapt exch-ind22 energy": [[1776, "psivar-SAPT-EXCH-IND22-ENERGY", false]], "sapt exch-ind30(s^inf) energy": [[1776, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", false]], "sapt exch-ind30,r energy": [[1776, "psivar-SAPT-EXCH-IND30-R-ENERGY", false]], "sapt exch-ind30,r(s^inf) energy": [[1776, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", false]], "sapt exch10 energy": [[1776, "psivar-SAPT-EXCH10-ENERGY", false]], "sapt exch10(s^2) energy": [[1776, "psivar-SAPT-EXCH10-S-2-ENERGY", false]], "sapt exch11(s^2) energy": [[1776, "psivar-SAPT-EXCH11-S-2-ENERGY", false]], "sapt exch12(s^2) energy": [[1776, "psivar-SAPT-EXCH12-S-2-ENERGY", false]], "sapt hf total energy": [[1776, "psivar-SAPT-HF-TOTAL-ENERGY", false]], "sapt hf(2) energy a(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-A-0", false]], "sapt hf(2) energy a(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-A-HF", false]], "sapt hf(2) energy ab(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-AB-HF", false]], "sapt hf(2) energy abc(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-ABC-HF", false]], "sapt hf(2) energy ac(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-AC-0", false]], "sapt hf(2) energy ac(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-AC-HF", false]], "sapt hf(2) energy b(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-B-0", false]], "sapt hf(2) energy b(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-B-HF", false]], "sapt hf(2) energy bc(0)": [[1776, "psivar-SAPT-HF-2-ENERGY-BC-0", false]], "sapt hf(2) energy bc(hf)": [[1776, "psivar-SAPT-HF-2-ENERGY-BC-HF", false]], "sapt hf(2) energy c": [[1776, "psivar-SAPT-HF-2-ENERGY-C", false]], "sapt hf(2) energy hf": [[1776, "psivar-SAPT-HF-2-ENERGY-HF", false]], "sapt ind energy": [[1776, "psivar-SAPT-IND-ENERGY", false]], "sapt ind-disp30 energy": [[1776, "psivar-SAPT-IND-DISP30-ENERGY", false]], "sapt ind20,r energy": [[1776, "psivar-SAPT-IND20-R-ENERGY", false]], "sapt ind20,u energy": [[1776, "psivar-SAPT-IND20-U-ENERGY", false]], "sapt ind22 energy": [[1776, "psivar-SAPT-IND22-ENERGY", false]], "sapt ind30,r energy": [[1776, "psivar-SAPT-IND30-R-ENERGY", false]], "sapt mp2 correlation energy": [[1776, "psivar-SAPT-MP2-CORRELATION-ENERGY", false]], "sapt same-spin disp20 energy": [[1776, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", false]], "sapt same-spin exch-disp20 energy": [[1776, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", false]], "sapt total energy": [[1776, "psivar-SAPT-TOTAL-ENERGY", false]], "sapt() (in module psi4.core)": [[237, "psi4.core.sapt", false]], "sapt(dft)": [[1837, "index-2", false]], "sapt0": [[1837, "index-1", false]], "sapt0 disp energy": [[1776, "psivar-SAPT0-DISP-ENERGY", false]], "sapt0 elst energy": [[1776, "psivar-SAPT0-ELST-ENERGY", false]], "sapt0 exch energy": [[1776, "psivar-SAPT0-EXCH-ENERGY", false]], "sapt0 ind energy": [[1776, "psivar-SAPT0-IND-ENERGY", false]], "sapt0 total energy": [[1776, "psivar-SAPT0-TOTAL-ENERGY", false]], "sapt0_e10 (sapt)": [[1704, "term-SAPT0_E10-SAPT", true]], "sapt0_e20disp (sapt)": [[1704, "term-SAPT0_E20DISP-SAPT", true]], "sapt0_e20ind (sapt)": [[1704, "term-SAPT0_E20IND-SAPT", true]], "sapt2 disp energy": [[1776, "psivar-SAPT2-DISP-ENERGY", false]], "sapt2 elst energy": [[1776, "psivar-SAPT2-ELST-ENERGY", false]], "sapt2 exch energy": [[1776, "psivar-SAPT2-EXCH-ENERGY", false]], "sapt2 ind energy": [[1776, "psivar-SAPT2-IND-ENERGY", false]], "sapt2 total energy": [[1776, "psivar-SAPT2-TOTAL-ENERGY", false]], "sapt2+ disp energy": [[1776, "psivar-1", false]], "sapt2+ elst energy": [[1776, "psivar-2", false]], "sapt2+ exch energy": [[1776, "psivar-3", false]], "sapt2+ ind energy": [[1776, "psivar-4", false]], "sapt2+ total energy": [[1776, "psivar-9", false]], "sapt2+(3) disp energy": [[1776, "psivar-SAPT2-3-DISP-ENERGY", false]], "sapt2+(3) elst energy": [[1776, "psivar-SAPT2-3-ELST-ENERGY", false]], "sapt2+(3) exch energy": [[1776, "psivar-SAPT2-3-EXCH-ENERGY", false]], "sapt2+(3) ind energy": [[1776, "psivar-SAPT2-3-IND-ENERGY", false]], "sapt2+(3) total energy": [[1776, "psivar-SAPT2-3-TOTAL-ENERGY", false]], "sapt2+(3)(ccd) disp energy": [[1776, "psivar-SAPT2-3-CCD-DISP-ENERGY", false]], "sapt2+(3)(ccd) elst energy": [[1776, "psivar-SAPT2-3-CCD-ELST-ENERGY", false]], "sapt2+(3)(ccd) exch energy": [[1776, "psivar-SAPT2-3-CCD-EXCH-ENERGY", false]], "sapt2+(3)(ccd) ind energy": [[1776, "psivar-SAPT2-3-CCD-IND-ENERGY", false]], "sapt2+(3)(ccd) total energy": [[1776, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", false]], "sapt2+(3)(ccd)dmp2 disp energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", false]], "sapt2+(3)(ccd)dmp2 elst energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", false]], "sapt2+(3)(ccd)dmp2 exch energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", false]], "sapt2+(3)(ccd)dmp2 ind energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", false]], "sapt2+(3)(ccd)dmp2 total energy": [[1776, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", false]], "sapt2+(3)dmp2 disp energy": [[1776, "psivar-SAPT2-3-DMP2-DISP-ENERGY", false]], "sapt2+(3)dmp2 elst energy": [[1776, "psivar-SAPT2-3-DMP2-ELST-ENERGY", false]], "sapt2+(3)dmp2 exch energy": [[1776, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", false]], "sapt2+(3)dmp2 ind energy": [[1776, "psivar-SAPT2-3-DMP2-IND-ENERGY", false]], "sapt2+(3)dmp2 total energy": [[1776, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", false]], "sapt2+(ccd) disp energy": [[1776, "psivar-SAPT2-CCD-DISP-ENERGY", false]], "sapt2+(ccd) elst energy": [[1776, "psivar-SAPT2-CCD-ELST-ENERGY", false]], "sapt2+(ccd) exch energy": [[1776, "psivar-SAPT2-CCD-EXCH-ENERGY", false]], "sapt2+(ccd) ind energy": [[1776, "psivar-SAPT2-CCD-IND-ENERGY", false]], "sapt2+(ccd) total energy": [[1776, "psivar-SAPT2-CCD-TOTAL-ENERGY", false]], "sapt2+(ccd)dmp2 disp energy": [[1776, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", false]], "sapt2+(ccd)dmp2 elst energy": [[1776, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", false]], "sapt2+(ccd)dmp2 exch energy": [[1776, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", false]], "sapt2+(ccd)dmp2 ind energy": [[1776, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", false]], "sapt2+(ccd)dmp2 total energy": [[1776, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", false]], "sapt2+3 disp energy": [[1776, "psivar-5", false]], "sapt2+3 elst energy": [[1776, "psivar-6", false]], "sapt2+3 exch energy": [[1776, "psivar-7", false]], "sapt2+3 ind energy": [[1776, "psivar-8", false]], "sapt2+3 total energy": [[1776, "psivar-10", false]], "sapt2+3(ccd) disp energy": [[1776, "psivar-11", false]], "sapt2+3(ccd) elst energy": [[1776, "psivar-12", false]], "sapt2+3(ccd) exch energy": [[1776, "psivar-13", false]], "sapt2+3(ccd) ind energy": [[1776, "psivar-14", false]], "sapt2+3(ccd) total energy": [[1776, "psivar-15", false]], "sapt2+3(ccd)dmp2 disp energy": [[1776, "psivar-16", false]], "sapt2+3(ccd)dmp2 elst energy": [[1776, "psivar-17", false]], "sapt2+3(ccd)dmp2 exch energy": [[1776, "psivar-18", false]], "sapt2+3(ccd)dmp2 ind energy": [[1776, "psivar-19", false]], "sapt2+3(ccd)dmp2 total energy": [[1776, "psivar-20", false]], "sapt2+3dmp2 disp energy": [[1776, "psivar-SAPT2-3DMP2-DISP-ENERGY", false]], "sapt2+3dmp2 elst energy": [[1776, "psivar-SAPT2-3DMP2-ELST-ENERGY", false]], "sapt2+3dmp2 exch energy": [[1776, "psivar-SAPT2-3DMP2-EXCH-ENERGY", false]], "sapt2+3dmp2 ind energy": [[1776, "psivar-SAPT2-3DMP2-IND-ENERGY", false]], "sapt2+3dmp2 total energy": [[1776, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", false]], "sapt2+dmp2 disp energy": [[1776, "psivar-SAPT2-DMP2-DISP-ENERGY", false]], "sapt2+dmp2 elst energy": [[1776, "psivar-SAPT2-DMP2-ELST-ENERGY", false]], "sapt2+dmp2 exch energy": [[1776, "psivar-SAPT2-DMP2-EXCH-ENERGY", false]], "sapt2+dmp2 ind energy": [[1776, "psivar-SAPT2-DMP2-IND-ENERGY", false]], "sapt2+dmp2 total energy": [[1776, "psivar-SAPT2-DMP2-TOTAL-ENERGY", false]], "sapt_dft_do_dhf (sapt)": [[1704, "term-SAPT_DFT_DO_DHF-SAPT", true]], "sapt_dft_do_hybrid (sapt)": [[1704, "term-SAPT_DFT_DO_HYBRID-SAPT", true]], "sapt_dft_exch_disp_fixed_scale (sapt)": [[1704, "term-SAPT_DFT_EXCH_DISP_FIXED_SCALE-SAPT", true]], "sapt_dft_exch_disp_scale_scheme (sapt)": [[1704, "term-SAPT_DFT_EXCH_DISP_SCALE_SCHEME-SAPT", true]], "sapt_dft_functional (sapt)": [[1704, "term-SAPT_DFT_FUNCTIONAL-SAPT", true]], "sapt_dft_grac_determination (sapt)": [[1704, "term-SAPT_DFT_GRAC_DETERMINATION-SAPT", true]], "sapt_dft_grac_shift_a (sapt)": [[1704, "term-SAPT_DFT_GRAC_SHIFT_A-SAPT", true]], "sapt_dft_grac_shift_b (sapt)": [[1704, "term-SAPT_DFT_GRAC_SHIFT_B-SAPT", true]], "sapt_dft_mp2_disp_alg (sapt)": [[1704, "term-SAPT_DFT_MP2_DISP_ALG-SAPT", true]], "sapt_fdds_disp_leg_lambda (sapt)": [[1704, "term-SAPT_FDDS_DISP_LEG_LAMBDA-SAPT", true]], "sapt_fdds_disp_num_points (sapt)": [[1704, "term-SAPT_FDDS_DISP_NUM_POINTS-SAPT", true]], "sapt_fdds_v2_rho_cutoff (sapt)": [[1704, "term-SAPT_FDDS_V2_RHO_CUTOFF-SAPT", true]], "sapt_level (sapt)": [[1704, "term-SAPT_LEVEL-SAPT", true]], "sapt_mem_check (sapt)": [[1704, "term-SAPT_MEM_CHECK-SAPT", true]], "sapt_mem_factor (sapt)": [[1704, "term-SAPT_MEM_FACTOR-SAPT", true]], "sapt_mem_safety (sapt)": [[1704, "term-SAPT_MEM_SAFETY-SAPT", true]], "sapt_quiet (sapt)": [[1704, "term-SAPT_QUIET-SAPT", true]], "save() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.save", false]], "save() (psi4.core.vector method)": [[148, "psi4.core.Vector.save", false]], "save_density() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.save_density", false]], "save_density_and_energy() (psi4.core.hf method)": [[84, "psi4.core.HF.save_density_and_energy", false]], "save_jk (scf)": [[1704, "term-SAVE_JK-SCF", true]], "save_molecule() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.save_molecule", false]], "save_optimization (optking)": [[1704, "term-SAVE_OPTIMIZATION-OPTKING", true]], "save_string_xyz() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_string_xyz", false]], "save_string_xyz_file() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_string_xyz_file", false]], "save_uhf_nos (scf)": [[1704, "term-SAVE_UHF_NOS-SCF", true]], "save_xyz_file() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.save_xyz_file", false]], "savetype (class in psi4.core)": [[135, "psi4.core.SaveType", false]], "scalar_variable() (in module psi4.core)": [[238, "psi4.core.scalar_variable", false]], "scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variable", false]], "scalar_variables() (in module psi4.core)": [[239, "psi4.core.scalar_variables", false]], "scalar_variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.scalar_variables", false]], "scalars() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.scalars", false]], "scale() (psi4.core.civector method)": [[12, "psi4.core.CIVector.scale", false]], "scale() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale", false]], "scale() (psi4.core.vector method)": [[148, "psi4.core.Vector.scale", false]], "scale_column() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale_column", false]], "scale_row() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.scale_row", false]], "scatter() (in module psi4.core)": [[240, "psi4.core.scatter", false]], "scf": [[1838, "index-0", false], [1838, "index-1", false]], "scf dipole": [[1776, "psivar-SCF-DIPOLE", false]], "scf dipole gradient": [[1776, "psivar-SCF-DIPOLE-GRADIENT", false]], "scf iterations": [[1776, "psivar-SCF-ITERATIONS", false]], "scf quadrupole": [[1776, "psivar-SCF-QUADRUPOLE", false]], "scf stability eigenvalues": [[1776, "psivar-SCF-STABILITY-EIGENVALUES", false]], "scf total energy": [[1776, "psivar-SCF-TOTAL-ENERGY", false]], "scf total gradient": [[1776, "psivar-SCF-TOTAL-GRADIENT", false]], "scf total hessian": [[1776, "psivar-SCF-TOTAL-HESSIAN", false]], "scf() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.scf", false]], "scf_dtot() (psi4.core.fchkwriter method)": [[74, "psi4.core.FCHKWriter.SCF_Dtot", false]], "scf_helper() (in module psi4.driver)": [[393, "psi4.driver.scf_helper", false]], "scf_initial_accelerator (scf)": [[1704, "term-SCF_INITIAL_ACCELERATOR-SCF", true]], "scf_initial_finish_diis_transition (scf)": [[1704, "term-SCF_INITIAL_FINISH_DIIS_TRANSITION-SCF", true]], "scf_initial_start_diis_transition (scf)": [[1704, "term-SCF_INITIAL_START_DIIS_TRANSITION-SCF", true]], "scf_mem_safety_factor (scf)": [[1704, "term-SCF_MEM_SAFETY_FACTOR-SCF", true]], "scf_properties (scf)": [[1704, "term-SCF_PROPERTIES-SCF", true]], "scf_subtype (scf)": [[1704, "term-SCF_SUBTYPE-SCF", true]], "scf_type (cphf)": [[1704, "term-SCF_TYPE-CPHF", true]], "scf_type (globals)": [[1704, "term-SCF_TYPE-GLOBALS", true]], "scf_type() (psi4.core.hf method)": [[84, "psi4.core.HF.scf_type", false]], "scf_wavefunction_factory() (in module psi4.driver)": [[394, "psi4.driver.scf_wavefunction_factory", false]], "scf_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_2", false]], "scf_xtpl_helgaker_3() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_helgaker_3", false]], "scf_xtpl_karton_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_karton_2", false]], "scf_xtpl_truhlar_2() (in module psi4.driver.driver_cbs_helper)": [[1740, "psi4.driver.driver_cbs_helper.scf_xtpl_truhlar_2", false]], "scfconvergenceerror": [[276, "psi4.driver.SCFConvergenceError", false]], "scfgrad() (in module psi4.core)": [[241, "psi4.core.scfgrad", false]], "scfhess() (in module psi4.core)": [[242, "psi4.core.scfhess", false]], "schmidt() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.schmidt", false]], "schmidt_add_residual_tolerance (cceom)": [[1704, "term-SCHMIDT_ADD_RESIDUAL_TOLERANCE-CCEOM", true]], "schoenflies_symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.schoenflies_symbol", false]], "scramble() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.scramble", false]], "scratch files": [[1767, "index-0", false]], "screening (globals)": [[1704, "term-SCREENING-GLOBALS", true]], "scs(n)-mp2 correlation energy": [[1776, "psivar-SCS-N-MP2-CORRELATION-ENERGY", false]], "scs(n)-mp2 total energy": [[1776, "psivar-SCS-N-MP2-TOTAL-ENERGY", false]], "scs(n)-omp2 correlation energy": [[1776, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", false]], "scs(n)-omp2 total energy": [[1776, "psivar-SCS-N-OMP2-TOTAL-ENERGY", false]], "scs-ccsd correlation energy": [[1776, "psivar-SCS-CCSD-CORRELATION-ENERGY", false]], "scs-ccsd total energy": [[1776, "psivar-SCS-CCSD-TOTAL-ENERGY", false]], "scs-mp2 correlation energy": [[1776, "psivar-SCS-MP2-CORRELATION-ENERGY", false]], "scs-mp2 total energy": [[1776, "psivar-SCS-MP2-TOTAL-ENERGY", false]], "scs-mp2-vdw correlation energy": [[1776, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", false]], "scs-mp2-vdw total energy": [[1776, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", false]], "scs-mp3 correlation energy": [[1776, "psivar-SCS-MP3-CORRELATION-ENERGY", false]], "scs-mp3 total energy": [[1776, "psivar-SCS-MP3-TOTAL-ENERGY", false]], "scs-omp2 correlation energy": [[1776, "psivar-SCS-OMP2-CORRELATION-ENERGY", false]], "scs-omp2 total energy": [[1776, "psivar-SCS-OMP2-TOTAL-ENERGY", false]], "scs-omp3 correlation energy": [[1776, "psivar-SCS-OMP3-CORRELATION-ENERGY", false]], "scs-omp3 total energy": [[1776, "psivar-SCS-OMP3-TOTAL-ENERGY", false]], "scs_ccsd (ccenergy)": [[1704, "term-SCS_CCSD-CCENERGY", true]], "scs_ccsd (fnocc)": [[1704, "term-SCS_CCSD-FNOCC", true]], "scs_cepa (fnocc)": [[1704, "term-SCS_CEPA-FNOCC", true]], "scs_mp2 (ccenergy)": [[1704, "term-SCS_MP2-CCENERGY", true]], "scs_mp2 (fnocc)": [[1704, "term-SCS_MP2-FNOCC", true]], "scs_type (dfocc)": [[1704, "term-SCS_TYPE-DFOCC", true]], "scs_type (occ)": [[1704, "term-SCS_TYPE-OCC", true]], "scsn-omp2 correlation energy": [[1776, "psivar-SCSN-OMP2-CORRELATION-ENERGY", false]], "scsn-omp2 total energy": [[1776, "psivar-SCSN-OMP2-TOTAL-ENERGY", false]], "scsn_mp2 (ccenergy)": [[1704, "term-SCSN_MP2-CCENERGY", true]], "sekino (cclambda)": [[1704, "term-SEKINO-CCLAMBDA", true]], "sekino (ccresponse)": [[1704, "term-SEKINO-CCRESPONSE", true]], "semicanonical (ccenergy)": [[1704, "term-SEMICANONICAL-CCENERGY", true]], "semicanonical (cceom)": [[1704, "term-SEMICANONICAL-CCEOM", true]], "semicanonical (cctransort)": [[1704, "term-SEMICANONICAL-CCTRANSORT", true]], "semicanonical (cctriples)": [[1704, "term-SEMICANONICAL-CCTRIPLES", true]], "semicanonical_orbs() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.semicanonical_orbs", false]], "semicanonicalize() (psi4.core.hf method)": [[84, "psi4.core.HF.semicanonicalize", false]], "set() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.set", false]], "set() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.set", false]], "set() 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false]], "set_array() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array", false]], "set_array_variable() (in module psi4.core)": [[244, "psi4.core.set_array_variable", false]], "set_array_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_array_variable", false]], "set_atomic_fit_bases() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_atomic_fit_bases", false]], "set_basis() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_basis", false]], "set_basis_all_atoms() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_all_atoms", false]], "set_basis_by_label() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_label", false]], "set_basis_by_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_number", false]], "set_basis_by_symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_basis_by_symbol", false]], "set_basisset() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.set_basisset", false]], "set_basisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_basisset", false]], "set_bb_int_name() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_bb_int_name", false]], "set_bibtex() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_bibtex", false]], "set_block() (psi4.core.intvector method)": [[88, "psi4.core.IntVector.set_block", false]], "set_block() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.set_block", false]], "set_block() (psi4.core.vector method)": [[148, "psi4.core.Vector.set_block", false]], "set_bool() (psi4.core.options method)": [[114, "psi4.core.Options.set_bool", false]], "set_bsse_type() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_bsse_type", false]], "set_c_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_alpha", false]], "set_c_omega() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_omega", false]], "set_c_os_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_os_alpha", false]], "set_c_ss_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_c_ss_alpha", false]], "set_camera() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_camera", false]], "set_ci_guess() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_ci_guess", false]], "set_citation() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_citation", false]], "set_citation() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_citation", false]], "set_citation() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_citation", false]], "set_color() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_color", false]], "set_comment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_comment", false]], "set_connectivity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_connectivity", false]], "set_cosx_grid() (psi4.core.compositejk method)": [[18, "psi4.core.CompositeJK.set_COSX_grid", false]], "set_current_module() (psi4.core.options method)": [[114, "psi4.core.Options.set_current_module", false]], "set_cutoff() (psi4.core.jk method)": [[92, "psi4.core.JK.set_cutoff", false]], "set_d() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_D", false]], "set_da_ao() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_ao", false]], "set_da_mo() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_mo", false]], "set_da_so() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Da_so", false]], "set_datadir() (in module psi4.core)": [[245, "psi4.core.set_datadir", false]], "set_db_ao() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_ao", false]], "set_db_mo() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_mo", false]], "set_db_so() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_Db_so", false]], "set_debug() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_debug", false]], "set_debug() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_debug", false]], "set_default_namespace() (psi4.core.io static method)": [[86, "psi4.core.IO.set_default_namespace", false]], "set_default_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_default_path", false]], "set_define() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_define", false]], "set_delta() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.set_delta", false]], "set_density_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_density_cutoff", false]], "set_density_cutoff() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_density_cutoff", false]], "set_density_tolerance() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_density_tolerance", false]], "set_deriv() (psi4.core.basisfunctions method)": [[7, "psi4.core.BasisFunctions.set_deriv", false]], "set_deriv() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_deriv", false]], "set_deriv_density_backtransformed() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_deriv_density_backtransformed", false]], "set_description() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_description", false]], "set_description() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_description", false]], "set_description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_description", false]], "set_do_j() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_J", false]], "set_do_k() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_K", false]], "set_do_vv10() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_do_vv10", false]], "set_do_wk() (psi4.core.jk method)": [[92, "psi4.core.JK.set_do_wK", false]], "set_double() (psi4.core.options method)": [[114, "psi4.core.Options.set_double", false]], "set_dpd_id() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_dpd_id", false]], "set_dpd_int_file() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_dpd_int_file", false]], "set_driver() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_driver", false]], "set_embedding_charges() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_embedding_charges", false]], "set_energies() (psi4.core.hf method)": [[84, "psi4.core.HF.set_energies", false]], "set_energy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_energy", false]], "set_external_cpscf_perturbation() (psi4.core.hf method)": [[84, "psi4.core.HF.set_external_cpscf_perturbation", false]], "set_external_potential() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_external_potential", false]], "set_full_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_full_geometry", false]], "set_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_geometry", false]], "set_gga() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_gga", false]], "set_ghost_fragment() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_ghost_fragment", false]], "set_ghost_fragments() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_ghost_fragments", false]], "set_global_option() (in module psi4.core)": [[246, "psi4.core.set_global_option", false]], "set_global_option_python() (in module psi4.core)": [[247, "psi4.core.set_global_option_python", false]], "set_grac_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_alpha", false]], "set_grac_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_beta", false]], "set_grac_shift() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_grac_shift", false]], "set_gradient() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_gradient", false]], "set_hessian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_hessian", false]], "set_ignore_reference() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_ignore_reference", false]], "set_input_units_to_au() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_input_units_to_au", false]], "set_int() (psi4.core.options method)": [[114, "psi4.core.Options.set_int", false]], "set_jk() (psi4.core.hf method)": [[84, "psi4.core.HF.set_jk", false]], "set_keep_dpd_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_dpd_so_ints", false]], "set_keep_ht_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_ht_ints", false]], "set_keep_iwl_so_ints() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_keep_iwl_so_ints", false]], "set_keywords() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_keywords", false]], "set_lagrangian() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_lagrangian", false]], "set_local_option() (in module psi4.core)": [[248, "psi4.core.set_local_option", false]], "set_local_option_python() (in module psi4.core)": [[249, "psi4.core.set_local_option_python", false]], "set_lock() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_lock", false]], "set_lsda_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_lsda_cutoff", false]], "set_mass() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_mass", false]], "set_max_nbody() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_max_nbody", false]], "set_max_points() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_max_points", false]], "set_memory() (in module psi4.driver)": [[395, "psi4.driver.set_memory", false]], "set_memory() (in module psi4.driver.p4util)": [[374, "psi4.driver.p4util.set_memory", false]], "set_memory() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_memory", false]], "set_memory() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_memory", false]], "set_memory() (psi4.core.jk method)": [[92, "psi4.core.JK.set_memory", false]], "set_memory_bytes() (in module psi4.core)": [[250, "psi4.core.set_memory_bytes", false]], "set_meta() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_meta", false]], "set_meta_cutoff() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_meta_cutoff", false]], "set_method() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_method", false]], "set_method() (psi4.driver.atomiccomputer class method)": [[265, "psi4.driver.AtomicComputer.set_method", false]], "set_mo_core() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_MO_core", false]], "set_module() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_module", false]], "set_module_options() (in module psi4.driver)": [[396, "psi4.driver.set_module_options", false]], "set_module_options() (in module psi4.driver.p4util)": [[375, "psi4.driver.p4util.set_module_options", false]], "set_molecular_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_molecular_charge", false]], "set_molecule() (psi4.driver.driver_cbs.compositecomputer class method)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.set_molecule", false]], "set_molecule() (psi4.driver.driver_findif.finitedifferencecomputer class method)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.set_molecule", false]], "set_molecule() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_molecule", false]], "set_multiplicity() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_multiplicity", false]], "set_name() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.set_name", false]], "set_name() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_name", false]], "set_name() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_name", false]], "set_name() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_name", false]], "set_name() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_name", false]], "set_names() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_names", false]], "set_nfragments() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_nfragments", false]], "set_nthreads() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_nthreads", false]], "set_nuclear_charge() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_nuclear_charge", false]], "set_num_threads() (in module psi4.core)": [[251, "psi4.core.set_num_threads", false]], "set_nvec() (psi4.core.civector method)": [[12, "psi4.core.CIVector.set_nvec", false]], "set_omega() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_omega", false]], "set_omega() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega", false]], "set_omega() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_omega", false]], "set_omega_alpha() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega_alpha", false]], "set_omega_beta() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omega_beta", false]], "set_omp_nthread() (psi4.core.jk method)": [[92, "psi4.core.JK.set_omp_nthread", false]], "set_options() (in module psi4.driver)": [[397, "psi4.driver.set_options", false]], "set_options() (in module psi4.driver.p4util)": [[376, "psi4.driver.p4util.set_options", false]], "set_orbitals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.set_orbitals", false]], "set_orbitals() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_orbitals", false]], "set_output_file() (in module psi4)": [[1768, "psi4.set_output_file", false]], "set_output_file() (in module psi4.core)": [[252, "psi4.core.set_output_file", false]], "set_parameter() (psi4.core.functional method)": [[80, "psi4.core.Functional.set_parameter", false]], "set_params() (psi4.core.correlationfactor method)": [[19, "psi4.core.CorrelationFactor.set_params", false]], "set_pid() (psi4.core.io method)": [[86, "psi4.core.IO.set_pid", false]], "set_point_group() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_point_group", false]], "set_pointers() (psi4.core.pointfunctions method)": [[119, "psi4.core.PointFunctions.set_pointers", false]], "set_postscf_density_label() (psi4.core.fchkwriter method)": [[74, "psi4.core.FCHKWriter.set_postscf_density_label", false]], "set_potential_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_potential_variable", false]], "set_print() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_print", false]], "set_print() (psi4.core.jk method)": [[92, "psi4.core.JK.set_print", false]], "set_print() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.set_print", false]], "set_print() (psi4.core.sadguess method)": [[131, "psi4.core.SADGuess.set_print", false]], "set_print() (psi4.core.vbase method)": [[147, "psi4.core.VBase.set_print", false]], "set_print() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_print", false]], "set_provenance() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_provenance", false]], "set_psi_file_prefix() (in module psi4.core)": [[253, "psi4.core.set_psi_file_prefix", false]], "set_psio() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_psio", false]], "set_radius() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_radius", false]], "set_read_globals() (psi4.core.options method)": [[114, "psi4.core.Options.set_read_globals", false]], "set_reference_wavefunction() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_reference_wavefunction", false]], "set_return_total_data() (psi4.driver.driver_nbody.manybodycomputer class method)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.set_return_total_data", false]], "set_sad_basissets() (psi4.core.hf method)": [[84, "psi4.core.HF.set_sad_basissets", false]], "set_sad_fitting_basissets() (psi4.core.hf method)": [[84, "psi4.core.HF.set_sad_fitting_basissets", false]], "set_scalar_variable() (in module psi4.core)": [[254, "psi4.core.set_scalar_variable", false]], "set_scalar_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_scalar_variable", false]], "set_schwarz_cutoff() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_schwarz_cutoff", false]], "set_size() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_size", false]], "set_so_tei_file() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_so_tei_file", false]], "set_specific_path() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_specific_path", false]], "set_specific_retention() (psi4.core.iomanager method)": [[87, "psi4.core.IOManager.set_specific_retention", false]], "set_str() (psi4.core.options method)": [[114, "psi4.core.Options.set_str", false]], "set_str_i() (psi4.core.options method)": [[114, "psi4.core.Options.set_str_i", false]], "set_subalgo() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.set_subalgo", false]], "set_tei_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_tei_already_presorted", false]], "set_title() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.set_title", false]], "set_tpdm_already_presorted() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_tpdm_already_presorted", false]], "set_tpdm_presorted() (psi4.core.deriv method)": [[61, "psi4.core.Deriv.set_tpdm_presorted", false]], "set_tweak() (psi4.core.libxcfunctional method)": [[96, "psi4.core.LibXCFunctional.set_tweak", false]], "set_units() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_units", false]], "set_variable() (in module psi4.core)": [[255, "psi4.core.set_variable", false]], "set_variable() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.set_variable", false]], "set_variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.set_variable", false]], "set_view() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.set_view", false]], "set_vv10_b() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_vv10_b", false]], "set_vv10_c() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_vv10_c", false]], "set_wcombine() (psi4.core.jk method)": [[92, "psi4.core.JK.set_wcombine", false]], "set_write_dpd_so_tpdm() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.set_write_dpd_so_tpdm", false]], "set_x_alpha() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_alpha", false]], "set_x_beta() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_beta", false]], "set_x_omega() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_x_omega", false]], "set_xclib_description() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.set_xclib_description", false]], "setname() (psi4.core.externalpotential method)": [[73, "psi4.core.ExternalPotential.setName", false]], "setting": [[1740, "index-0", false], [1752, "index-0", false], [1761, "index-0", false], [1766, "index-0", false], [1772, "index-0", false], [1794, "index-1", false], [1800, "index-0", false], [1826, "index-0", false], [1832, "index-2", false], [1833, "index-2", false]], "setting keywords": [[1798, "index-2", false], [1798, "index-3", false], [1798, "index-4", false], [1798, "index-5", false], [1798, "index-6", false]], "sf_restrict (detci)": [[1704, "term-SF_RESTRICT-DETCI", true]], "shallow_copy() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.shallow_copy", false]], "shape (psi4.core.matrix attribute)": [[100, "psi4.core.Matrix.shape", false]], "shape (psi4.core.vector attribute)": [[148, "psi4.core.Vector.shape", false]], "shared_object() (psi4.core.io static method)": [[86, "psi4.core.IO.shared_object", false]], "shared_object() (psi4.core.iomanager static method)": [[87, "psi4.core.IOManager.shared_object", false]], "shell() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell", false]], "shell_extents() (psi4.core.basisextents method)": [[6, "psi4.core.BasisExtents.shell_extents", false]], "shell_on_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_on_center", false]], "shell_significant() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.shell_significant", false]], "shell_significant() (psi4.core.twoelectronint method)": [[144, "psi4.core.TwoElectronInt.shell_significant", false]], "shell_to_ao_function() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_ao_function", false]], "shell_to_basis_function() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_basis_function", false]], "shell_to_center() (psi4.core.basisset method)": [[8, "psi4.core.BasisSet.shell_to_center", false]], "shellinfo (class in psi4.core)": [[136, "psi4.core.ShellInfo", false]], "shells_iterator() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.shells_iterator", false]], "shells_local_to_global() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.shells_local_to_global", false]], "sherrill_gold_standard() (in module psi4.driver.aliases)": [[1740, "psi4.driver.aliases.sherrill_gold_standard", false]], "shift() (psi4.core.civector method)": [[12, "psi4.core.CIVector.shift", false]], "sigma() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.sigma", false]], "sigma_overlap (detci)": [[1704, "term-SIGMA_OVERLAP-DETCI", true]], "sigma_xy() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_xy", false]], "sigma_xz() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_xz", false]], "sigma_yz() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.sigma_yz", false]], "simint": [[1839, "index-0", false]], "sinf_disp() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.sinf_disp", false]], "single-point": [[1766, "index-0", false]], "singles_print (cceom)": [[1704, "term-SINGLES_PRINT-CCEOM", true]], "sky (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.sky", false]], "slice (class in psi4.core)": [[137, "psi4.core.Slice", false]], "small_cutoff (psimrcc)": [[1704, "term-SMALL_CUTOFF-PSIMRCC", true]], "snlink_basis_tolerance (scf)": [[1704, "term-SNLINK_BASIS_TOLERANCE-SCF", true]], "snlink_density_tolerance (scf)": [[1704, "term-SNLINK_DENSITY_TOLERANCE-SCF", true]], "snlink_force_cartesian (scf)": [[1704, "term-SNLINK_FORCE_CARTESIAN-SCF", true]], "snlink_gpu_mem (scf)": [[1704, "term-SNLINK_GPU_MEM-SCF", true]], "snlink_grid_batch_size (scf)": [[1704, "term-SNLINK_GRID_BATCH_SIZE-SCF", true]], "snlink_integrator_kernel (scf)": [[1704, "term-SNLINK_INTEGRATOR_KERNEL-SCF", true]], "snlink_ints_tolerance (scf)": [[1704, "term-SNLINK_INTS_TOLERANCE-SCF", true]], "snlink_load_balancer_kernel (scf)": [[1704, "term-SNLINK_LOAD_BALANCER_KERNEL-SCF", true]], "snlink_lwd_kernel (scf)": [[1704, "term-SNLINK_LWD_KERNEL-SCF", true]], "snlink_mol_weights_kernel (scf)": [[1704, "term-SNLINK_MOL_WEIGHTS_KERNEL-SCF", true]], "snlink_pruning_scheme (scf)": [[1704, "term-SNLINK_PRUNING_SCHEME-SCF", true]], "snlink_radial_points (scf)": [[1704, "term-SNLINK_RADIAL_POINTS-SCF", true]], "snlink_radial_scheme (scf)": [[1704, "term-SNLINK_RADIAL_SCHEME-SCF", true]], "snlink_reduction_kernel (scf)": [[1704, "term-SNLINK_REDUCTION_KERNEL-SCF", true]], "snlink_spherical_points (scf)": [[1704, "term-SNLINK_SPHERICAL_POINTS-SCF", true]], "snlink_use_debug_grid (scf)": [[1704, "term-SNLINK_USE_DEBUG_GRID-SCF", true]], "snlink_use_gpu (scf)": [[1704, "term-SNLINK_USE_GPU-SCF", true]], "sns-mp2": [[1806, "index-0", false]], "so_angular_momentum() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_angular_momentum", false]], "so_angular_momentum() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_angular_momentum", false]], "so_dipole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_dipole", false]], "so_dipole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_dipole", false]], "so_dkh() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_dkh", false]], "so_kinetic() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_kinetic", false]], "so_kinetic() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_kinetic", false]], "so_multipoles() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_multipoles", false]], "so_nabla() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_nabla", false]], "so_nabla() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_nabla", false]], "so_overlap() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_overlap", false]], "so_overlap() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_overlap", false]], "so_potential() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_potential", false]], "so_potential() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_potential", false]], "so_quadrupole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_quadrupole", false]], "so_quadrupole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_quadrupole", false]], "so_traceless_quadrupole() (psi4.core.integralfactory method)": [[89, "psi4.core.IntegralFactory.so_traceless_quadrupole", false]], "so_traceless_quadrupole() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.so_traceless_quadrupole", false]], "sobasisset (class in psi4.core)": [[132, "psi4.core.SOBasisSet", false]], "sobasisset() (psi4.core.mintshelper method)": [[103, "psi4.core.MintsHelper.sobasisset", false]], "sobasisset() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.sobasisset", false]], "socc (globals)": [[1704, "term-SOCC-GLOBALS", true]], "socc (mcscf)": [[1704, "term-SOCC-MCSCF", true]], "soccpi() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.soccpi", false]], "sofeff() (psi4.core.rohf method)": [[130, "psi4.core.ROHF.soFeff", false]], "solve() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.solve", false]], "solver_convergence (cphf)": [[1704, "term-SOLVER_CONVERGENCE-CPHF", true]], "solver_convergence (scf)": [[1704, "term-SOLVER_CONVERGENCE-SCF", true]], "solver_maxiter (cphf)": [[1704, "term-SOLVER_MAXITER-CPHF", true]], "solver_maxiter (scf)": [[1704, "term-SOLVER_MAXITER-SCF", true]], "solver_n_guess (cphf)": [[1704, "term-SOLVER_N_GUESS-CPHF", true]], "solver_n_guess (scf)": [[1704, "term-SOLVER_N_GUESS-SCF", true]], "solver_n_root (scf)": [[1704, "term-SOLVER_N_ROOT-SCF", true]], "solver_precondition (cphf)": [[1704, "term-SOLVER_PRECONDITION-CPHF", true]], "solver_roots_per_irrep (scf)": [[1704, "term-SOLVER_ROOTS_PER_IRREP-SCF", true]], "solverengine (class in psi4.driver.p4util)": [[329, "psi4.driver.p4util.SolverEngine", false]], "somcscf (class in psi4.core)": [[133, "psi4.core.SOMCSCF", false]], "sos-mp2 correlation energy": [[1776, "psivar-SOS-MP2-CORRELATION-ENERGY", false]], "sos-mp2 total energy": [[1776, "psivar-SOS-MP2-TOTAL-ENERGY", false]], "sos-omp2 correlation energy": [[1776, "psivar-SOS-OMP2-CORRELATION-ENERGY", false]], "sos-omp2 total energy": [[1776, "psivar-SOS-OMP2-TOTAL-ENERGY", false]], "sos-omp3 correlation energy": [[1776, "psivar-SOS-OMP3-CORRELATION-ENERGY", false]], "sos-omp3 total energy": [[1776, "psivar-SOS-OMP3-TOTAL-ENERGY", false]], "sos-pi-mp2 correlation energy": [[1776, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", false]], "sos-pi-mp2 total energy": [[1776, "psivar-SOS-PI-MP2-TOTAL-ENERGY", false]], "sos_type (dfocc)": [[1704, "term-SOS_TYPE-DFOCC", true]], "sos_type (occ)": [[1704, "term-SOS_TYPE-OCC", true]], "soscf": [[1838, "index-3", false]], "soscf (scf)": [[1704, "term-SOSCF-SCF", true]], "soscf_conv (scf)": [[1704, "term-SOSCF_CONV-SCF", true]], "soscf_max_iter (scf)": [[1704, "term-SOSCF_MAX_ITER-SCF", true]], "soscf_min_iter (scf)": [[1704, "term-SOSCF_MIN_ITER-SCF", true]], "soscf_print (scf)": [[1704, "term-SOSCF_PRINT-SCF", true]], "soscf_start_convergence (scf)": [[1704, "term-SOSCF_START_CONVERGENCE-SCF", true]], "soscf_update() (psi4.core.hf method)": [[84, "psi4.core.HF.soscf_update", false]], "sotoao() (psi4.core.petitelist method)": [[118, "psi4.core.PetiteList.sotoao", false]], "specification": [[1833, "index-0", false]], "spectrum() (in module psi4.driver.p4util)": [[377, "psi4.driver.p4util.spectrum", false]], "spin multiplicities of higher roots": [[1755, "index-3", false]], "spin_scale_type (occ)": [[1704, "term-SPIN_SCALE_TYPE-OCC", true]], "sr6() (psi4.core.dispersion method)": [[68, "psi4.core.Dispersion.sr6", false]], "ss_e_convergence (cceom)": [[1704, "term-SS_E_CONVERGENCE-CCEOM", true]], "ss_r_convergence (cceom)": [[1704, "term-SS_R_CONVERGENCE-CCEOM", true]], "ss_scale (occ)": [[1704, "term-SS_SCALE-OCC", true]], "ss_skip_diag (cceom)": [[1704, "term-SS_SKIP_DIAG-CCEOM", true]], "ss_vecs_per_root (cceom)": [[1704, "term-SS_VECS_PER_ROOT-CCEOM", true]], "ssapt0 disp energy": [[1776, "psivar-SSAPT0-DISP-ENERGY", false]], "ssapt0 elst energy": [[1776, "psivar-SSAPT0-ELST-ENERGY", false]], "ssapt0 exch energy": [[1776, "psivar-SSAPT0-EXCH-ENERGY", false]], "ssapt0 ind energy": [[1776, "psivar-SSAPT0-IND-ENERGY", false]], "ssapt0 total energy": [[1776, "psivar-SSAPT0-TOTAL-ENERGY", false]], "ssapt0_scale (fisapt)": [[1704, "term-SSAPT0_SCALE-FISAPT", true]], "stability_add_vectors (dct)": [[1704, "term-STABILITY_ADD_VECTORS-DCT", true]], "stability_analysis (scf)": [[1704, "term-STABILITY_ANALYSIS-SCF", true]], "stability_analysis() (psi4.core.hf method)": [[84, "psi4.core.HF.stability_analysis", false]], "stability_analysis() (psi4.core.uhf method)": [[145, "psi4.core.UHF.stability_analysis", false]], "stability_augment_space_tol (dct)": [[1704, "term-STABILITY_AUGMENT_SPACE_TOL-DCT", true]], "stability_check (dct)": [[1704, "term-STABILITY_CHECK-DCT", true]], "stability_convergence (dct)": [[1704, "term-STABILITY_CONVERGENCE-DCT", true]], "stability_max_space_size (dct)": [[1704, "term-STABILITY_MAX_SPACE_SIZE-DCT", true]], "stability_n_eigenvalues (dct)": [[1704, "term-STABILITY_N_EIGENVALUES-DCT", true]], "stability_n_guess_vectors (dct)": [[1704, "term-STABILITY_N_GUESS_VECTORS-DCT", true]], "state() (psi4.core.io method)": [[86, "psi4.core.IO.state", false]], "state_to_atomicinput() (in module psi4.driver.p4util)": [[378, "psi4.driver.p4util.state_to_atomicinput", false]], "stats (psi4.driver.managedmethoderror attribute)": [[268, "psi4.driver.ManagedMethodError.stats", false]], "stats (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.stats", false]], "step_type (optking)": [[1704, "term-STEP_TYPE-OPTKING", true]], "subblocks (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.SubBlocks", false]], "subdegen() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subdegen", false]], "subgroup() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subgroup", false]], "subn() (psi4.core.correlationtable method)": [[20, "psi4.core.CorrelationTable.subn", false]], "subtaskcomputers (in module psi4.driver.driver_nbody)": [[1768, "psi4.driver.driver_nbody.SubTaskComputers", false]], "subtract() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.subtract", false]], "success (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.Success", false]], "sum() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.sum", false]], "sum_of_squares() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.sum_of_squares", false]], "summation_fields (pe)": [[1704, "term-SUMMATION_FIELDS-PE", true]], "superfunctional (class in psi4.core)": [[138, "psi4.core.SuperFunctional", false]], "symbol() (psi4.core.irreduciblerepresentation method)": [[91, "psi4.core.IrreducibleRepresentation.symbol", false]], "symbol() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symbol", false]], "symbol() (psi4.core.pointgroup method)": [[120, "psi4.core.PointGroup.symbol", false]], "symm_operation() (psi4.core.charactertable method)": [[17, "psi4.core.CharacterTable.symm_operation", false]], "symmetrize (occ)": [[1704, "term-SYMMETRIZE-OCC", true]], "symmetrize() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symmetrize", false]], "symmetrize_gradient() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.symmetrize_gradient", false]], "symmetry": [[1833, "index-2", false], [1833, "index-6", false]], "symmetry() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.symmetry", false]], "symmetry_from_input() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.symmetry_from_input", false]], "symmetryoperation (class in psi4.core)": [[139, "psi4.core.SymmetryOperation", false]], "symnormalize() (psi4.core.civector method)": [[12, "psi4.core.CIVector.symnormalize", false]], "t (thermo)": [[1704, "term-T-THERMO", true]], "t2_coupled (ccenergy)": [[1704, "term-T2_COUPLED-CCENERGY", true]], "t3_ws_incore (ccenergy)": [[1704, "term-T3_WS_INCORE-CCENERGY", true]], "t3_ws_incore (cceom)": [[1704, "term-T3_WS_INCORE-CCEOM", true]], "t_amps (cchbar)": [[1704, "term-T_AMPS-CCHBAR", true]], "t_cut_clmo (dlpno)": [[1704, "term-T_CUT_CLMO-DLPNO", true]], "t_cut_cpao (dlpno)": [[1704, "term-T_CUT_CPAO-DLPNO", true]], "t_cut_do (dlpno)": [[1704, "term-T_CUT_DO-DLPNO", true]], "t_cut_do_ij (dlpno)": [[1704, "term-T_CUT_DO_IJ-DLPNO", true]], "t_cut_do_pre (dlpno)": [[1704, "term-T_CUT_DO_PRE-DLPNO", true]], "t_cut_mkn (dlpno)": [[1704, "term-T_CUT_MKN-DLPNO", true]], "t_cut_pno (dlpno)": [[1704, "term-T_CUT_PNO-DLPNO", true]], "t_cut_pre (dlpno)": [[1704, "term-T_CUT_PRE-DLPNO", true]], "tag (psi4.driver.atomiccomputer attribute)": [[265, "psi4.driver.AtomicComputer.tag", false]], "tamm--dancoff approximation": [[1841, "index-0", false]], "task_list (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.task_list", false]], "task_list (psi4.driver.driver_findif.finitedifferencecomputer attribute)": [[1772, "psi4.driver.driver_findif.FiniteDifferenceComputer.task_list", false]], "task_list (psi4.driver.driver_nbody.manybodycomputer attribute)": [[1794, "psi4.driver.driver_nbody.ManyBodyComputer.task_list", false]], "task_planner() (in module psi4.driver.task_planner)": [[1768, "psi4.driver.task_planner.task_planner", false]], "taskcomputers (in module psi4.driver.task_planner)": [[1768, "psi4.driver.task_planner.TaskComputers", false]], "td-fctl root 0 (h) -> root n (i) electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 (h) -> root n (i) electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 (h) -> root n (i) excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", false]], "td-fctl root 0 (h) -> root n (i) left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (h) -> root n (i) left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (h) -> root n (i) magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 (h) -> root n (i) oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 (h) -> root n (i) oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 (h) -> root n (i) right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (h) -> root n (i) right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (h) -> root n (i) rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 (h) -> root n (i) rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", false]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (in h) -> root n (in i) left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (in h) -> root n (in i) magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 (in h) -> root n (in i) right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 (in h) -> root n (in i) rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 (in h) -> root n (in i) rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 -> root n electric transition dipole moment (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", false]], "td-fctl root 0 -> root n electric transition dipole moment (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n electric transition dipole moment (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", false]], "td-fctl root 0 -> root n electric transition dipole moment (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", false]], "td-fctl root 0 -> root n excitation energy": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", false]], "td-fctl root 0 -> root n excitation energy - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", false]], "td-fctl root 0 -> root n left eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 -> root n left eigenvector alpha - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", false]], "td-fctl root 0 -> root n left eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", false]], "td-fctl root 0 -> root n left eigenvector beta - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", false]], "td-fctl root 0 -> root n magnetic transition dipole moment": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", false]], "td-fctl root 0 -> root n magnetic transition dipole moment - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", false]], "td-fctl root 0 -> root n oscillator strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", false]], "td-fctl root 0 -> root n oscillator strength (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n oscillator strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL", false]], "td-fctl root 0 -> root n oscillator strength (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-VEL-h-TRANSITION", false]], "td-fctl root 0 -> root n right eigenvector alpha": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA", false]], "td-fctl root 0 -> root n right eigenvector alpha - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-ALPHA-h-TRANSITION", false]], "td-fctl root 0 -> root n right eigenvector beta": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA", false]], "td-fctl root 0 -> root n right eigenvector beta - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-RIGHT-EIGENVECTOR-BETA-h-TRANSITION", false]], "td-fctl root 0 -> root n rotatory strength (len)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN", false]], "td-fctl root 0 -> root n rotatory strength (len) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-LEN-h-TRANSITION", false]], "td-fctl root 0 -> root n rotatory strength (vel)": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL", false]], "td-fctl root 0 -> root n rotatory strength (vel) - h transition": [[1776, "psivar-TD-fctl-ROOT-0-ROOT-n-ROTATORY-STRENGTH-VEL-h-TRANSITION", false]], "td-fctl root n (h) total energy": [[1776, "psivar-TD-fctl-ROOT-n-h-TOTAL-ENERGY", false]], "td-fctl root n (in h) total energy": [[1776, "psivar-TD-fctl-ROOT-n-IN-h-TOTAL-ENERGY", false]], "td-fctl root n total energy": [[1776, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY", false]], "td-fctl root n total energy - h transition": [[1776, "psivar-TD-fctl-ROOT-n-TOTAL-ENERGY-h-TRANSITION", false]], "tda": [[1841, "index-0", false]], "tddft": [[1841, "index-0", false]], "tdm (detci)": [[1704, "term-TDM-DETCI", true]], "tdscf": [[1841, "index-0", false], [1841, "index-1", false]], "tdscf() (in module psi4.driver)": [[398, "psi4.driver.tdscf", false]], "tdscf_coeff_cutoff (scf)": [[1704, "term-TDSCF_COEFF_CUTOFF-SCF", true]], "tdscf_guess (scf)": [[1704, "term-TDSCF_GUESS-SCF", true]], "tdscf_maxiter (scf)": [[1704, "term-TDSCF_MAXITER-SCF", true]], "tdscf_print (scf)": [[1704, "term-TDSCF_PRINT-SCF", true]], "tdscf_r_convergence (scf)": [[1704, "term-TDSCF_R_CONVERGENCE-SCF", true]], "tdscf_states (scf)": [[1704, "term-TDSCF_STATES-SCF", true]], "tdscf_tda (scf)": [[1704, "term-TDSCF_TDA-SCF", true]], "tdscf_tdm_print (scf)": [[1704, "term-TDSCF_TDM_PRINT-SCF", true]], "tdscf_triplets (scf)": [[1704, "term-TDSCF_TRIPLETS-SCF", true]], "tdscfconvergenceerror": [[277, "psi4.driver.TDSCFConvergenceError", false]], "test_b (optking)": [[1704, "term-TEST_B-OPTKING", true]], "test_derivative_b (optking)": [[1704, "term-TEST_DERIVATIVE_B-OPTKING", true]], "test_functional() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.test_functional", false]], "test_matrix_dpd_interface() (in module psi4.core)": [[256, "psi4.core.test_matrix_dpd_interface", false]], "testcomparisonerror": [[278, "psi4.driver.TestComparisonError", false]], "the total electronic gradient [e_h/a0] of the mp2 level of theory, ({nat}, 3).": [[1776, "psivar-The-total-electronic-gradient-E_h-a0-of-the-MP2-level-of-theory-nat-3-.", false]], "theory": [[0, "index-2", false], [284, "index-0", false], [1740, "index-1", false], [1741, "index-0", false], [1742, "index-0", false], [1753, "index-0", false], [1755, "index-1", false], [1756, "index-1", false], [1757, "index-0", false], [1763, "index-1", false], [1770, "index-0", false], [1789, "index-1", false], [1798, "index-1", false], [1799, "index-0", false], [1837, "index-0", false], [1838, "index-1", false], [1841, "index-1", false]], "thermal energy": [[1776, "psivar-THERMAL-ENERGY", false]], "thermal energy correction": [[1776, "psivar-THERMAL-ENERGY-CORRECTION", false]], "thermo() (in module psi4.driver.qcdb.vib)": [[390, "psi4.driver.qcdb.vib.thermo", false]], "theta_points (scf)": [[1704, "term-THETA_POINTS-SCF", true]], "thickness (scf)": [[1704, "term-THICKNESS-SCF", true]], "threading": [[1767, "index-6", false], [1767, "index-9", false]], "three_particle (dct)": [[1704, "term-THREE_PARTICLE-DCT", true]], "threecenteroverlapint (class in psi4.core)": [[141, "psi4.core.ThreeCenterOverlapInt", false]], "tikhonow_max (psimrcc)": [[1704, "term-TIKHONOW_MAX-PSIMRCC", true]], "tikhonow_omega (dct)": [[1704, "term-TIKHONOW_OMEGA-DCT", true]], "tikhonow_omega (psimrcc)": [[1704, "term-TIKHONOW_OMEGA-PSIMRCC", true]], "tikhonow_triples (psimrcc)": [[1704, "term-TIKHONOW_TRIPLES-PSIMRCC", true]], "tile_sz (scf)": [[1704, "term-TILE_SZ-SCF", true]], "timer_off() (in module psi4.core)": [[257, "psi4.core.timer_off", false]], "timer_on() (in module psi4.core)": [[258, "psi4.core.timer_on", false]], "tlaplacedenominator (class in psi4.core)": [[140, "psi4.core.TLaplaceDenominator", false]], "to_array() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.to_array", false]], "to_array() (psi4.core.vector method)": [[148, "psi4.core.Vector.to_array", false]], "to_arrays() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_arrays", false]], "to_dict() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_dict", false]], "to_file() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.to_file", false]], "to_schema() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_schema", false]], "to_serial() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.to_serial", false]], "to_serial() (psi4.core.vector method)": [[148, "psi4.core.Vector.to_serial", false]], "to_string() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.to_string", false]], "to_tuple() (psi4.core.dimension method)": [[64, "psi4.core.Dimension.to_tuple", false]], "tocclean() (psi4.core.io method)": [[86, "psi4.core.IO.tocclean", false]], "tocentry_exists() (psi4.core.io method)": [[86, "psi4.core.IO.tocentry_exists", false]], "tocprint() (psi4.core.io method)": [[86, "psi4.core.IO.tocprint", false]], "tocscan() (psi4.core.io method)": [[86, "psi4.core.IO.tocscan", false]], "tocwrite() (psi4.core.io method)": [[86, "psi4.core.IO.tocwrite", false]], "total_index() (psi4.core.ccwavefunction method)": [[11, "psi4.core.CCWavefunction.total_index", false]], "tpdm (detci)": [[1704, "term-TPDM-DETCI", true]], "tpdm() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.tpdm", false]], "tpdm_abcd_type (occ)": [[1704, "term-TPDM_ABCD_TYPE-OCC", true]], "trace() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.trace", false]], "trace() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.trace", false]], "tracelessquadrupoleint (class in psi4.core)": [[142, "psi4.core.TracelessQuadrupoleInt", false]], "transform() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.transform", false]], "transform() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.transform", false]], "transform() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.transform", false]], "transform_ci_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_ci_integrals", false]], "transform_mcscf_integrals() (psi4.core.ciwavefunction method)": [[13, "psi4.core.CIWavefunction.transform_mcscf_integrals", false]], "transform_tei() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.transform_tei", false]], "transform_tei_first_half() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.transform_tei_first_half", false]], "transform_tei_second_half() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.transform_tei_second_half", false]], "transition state": [[1802, "index-2", false]], "translate() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.translate", false]], "translate_psi4 (cfour)": [[1704, "term-TRANSLATE_PSI4-CFOUR", true]], "transpose() (psi4.core.dfhelper method)": [[27, "psi4.core.DFHelper.transpose", false]], "transpose() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.transpose", false]], "transpose() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.transpose", false]], "transpose_this() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.transpose_this", false]], "tree_expansion_order (pe)": [[1704, "term-TREE_EXPANSION_ORDER-PE", true]], "tree_theta (pe)": [[1704, "term-TREE_THETA-PE", true]], "triples_algorithm (psimrcc)": [[1704, "term-TRIPLES_ALGORITHM-PSIMRCC", true]], "triples_diis (psimrcc)": [[1704, "term-TRIPLES_DIIS-PSIMRCC", true]], "triples_iabc_type (dfocc)": [[1704, "term-TRIPLES_IABC_TYPE-DFOCC", true]], "triples_low_memory (fnocc)": [[1704, "term-TRIPLES_LOW_MEMORY-FNOCC", true]], "triplet() (in module psi4.core)": [[259, "psi4.core.triplet", false]], "triplet() (psi4.core.matrix static method)": [[100, "psi4.core.Matrix.triplet", false]], "trove (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.trove", false]], "true_atomic_number() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.true_atomic_number", false]], "tstart() (in module psi4.core)": [[260, "psi4.core.tstart", false]], "tstop() (in module psi4.core)": [[261, "psi4.core.tstop", false]], "turn_on_actv (mcscf)": [[1704, "term-TURN_ON_ACTV-MCSCF", true]], "two-electron energy": [[1776, "psivar-TWO-ELECTRON-ENERGY", false]], "twobodyaoint (class in psi4.core)": [[143, "psi4.core.TwoBodyAOInt", false]], "twoel_hx() (psi4.core.hf method)": [[84, "psi4.core.HF.twoel_Hx", false]], "twoel_hx_full() (psi4.core.rhf method)": [[128, "psi4.core.RHF.twoel_Hx_full", false]], "twoelectronint (class in psi4.core)": [[144, "psi4.core.TwoElectronInt", false]], "u (psi4.core.localizer attribute)": [[97, "psi4.core.Localizer.U", false]], "uhf (class in psi4.core)": [[145, "psi4.core.UHF", false]], "uhf_noons (scf)": [[1704, "term-UHF_NOONS-SCF", true]], "uksfunctions (class in psi4.core)": [[146, "psi4.core.UKSFunctions", false]], "uncp-corrected 2-body interaction energy": [[1776, "psivar-UNCP-CORRECTED-2-BODY-INTERACTION-ENERGY", false]], "unfreeze_dihedrals (optking)": [[1704, "term-UNFREEZE_DIHEDRALS-OPTKING", true]], "unify() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.unify", false]], "unify_part2() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.unify_part2", false]], "unit() (psi4.core.symmetryoperation method)": [[139, "psi4.core.SymmetryOperation.unit", false]], "units": [[1833, "index-2", false]], "units() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.units", false]], "unnormalized (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.Unnormalized", false]], "up (psi4.driver.p4util.inpsight attribute)": [[323, "psi4.driver.p4util.InPsight.up", false]], "update (detci)": [[1704, "term-UPDATE-DETCI", true]], "update() (psi4.core.somcscf method)": [[133, "psi4.core.SOMCSCF.update", false]], "update_density() (psi4.core.twobodyaoint method)": [[143, "psi4.core.TwoBodyAOInt.update_density", false]], "update_geometry() (psi4.core.molecule method)": [[106, "psi4.core.Molecule.update_geometry", false]], "update_geometry() (psi4.driver.p4util.inpsight method)": [[323, "psi4.driver.p4util.InPsight.update_geometry", false]], "update_orbitals() (psi4.core.integraltransform method)": [[90, "psi4.core.IntegralTransform.update_orbitals", false]], "upgradehelper": [[279, "psi4.driver.UpgradeHelper", false]], "use_df_ints (fnocc)": [[1704, "term-USE_DF_INTS-FNOCC", true]], "use_spin_sym (psimrcc)": [[1704, "term-USE_SPIN_SYM-PSIMRCC", true]], "use_spin_symmetry (psimrcc)": [[1704, "term-USE_SPIN_SYMMETRY-PSIMRCC", true]], "using pcm": [[1803, "index-1", false]], "using pe": [[1749, "index-1", false]], "v2rdm_casscf": [[1807, "index-0", false]], "v_potential() (psi4.core.hf method)": [[84, "psi4.core.HF.V_potential", false]], "va() (psi4.core.hf method)": [[84, "psi4.core.HF.Va", false]], "val_ex_level (detci)": [[1704, "term-VAL_EX_LEVEL-DETCI", true]], "valid_methods (psi4.core.oeprop attribute)": [[111, "psi4.core.OEProp.valid_methods", false]], "validate_diis() (psi4.core.hf method)": [[84, "psi4.core.HF.validate_diis", false]], "validate_options() (psi4.core.options method)": [[114, "psi4.core.Options.validate_options", false]], "validationerror": [[280, "psi4.driver.ValidationError", false]], "value (psi4.core.derivcalctype attribute)": [[62, "psi4.core.DerivCalcType.value", false]], "value (psi4.core.diagonalizeorder attribute)": [[63, "psi4.core.DiagonalizeOrder.value", false]], "value (psi4.core.fragmenttype attribute)": [[79, "psi4.core.FragmentType.value", false]], "value (psi4.core.gaussiantype attribute)": [[82, "psi4.core.GaussianType.value", false]], "value (psi4.core.geometryunits attribute)": [[83, "psi4.core.GeometryUnits.value", false]], "value (psi4.core.primitivetype attribute)": [[122, "psi4.core.PrimitiveType.value", false]], "value (psi4.core.psireturntype attribute)": [[126, "psi4.core.PsiReturnType.value", false]], "value (psi4.core.savetype attribute)": [[135, "psi4.core.SaveType.value", false]], "value() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.value", false]], "values() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.values", false]], "variable() (in module psi4.core)": [[262, "psi4.core.variable", false]], "variable() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variable", false]], "variables() (in module psi4.core)": [[263, "psi4.core.variables", false]], "variables() (psi4.core.wavefunction method)": [[150, "psi4.core.Wavefunction.variables", false]], "vb() (psi4.core.hf method)": [[84, "psi4.core.HF.Vb", false]], "vbase (class in psi4.core)": [[147, "psi4.core.VBase", false]], "vdot() (psi4.core.civector method)": [[12, "psi4.core.CIVector.vdot", false]], "vecs_cc3 (cceom)": [[1704, "term-VECS_CC3-CCEOM", true]], "vecs_per_root (cceom)": [[1704, "term-VECS_PER_ROOT-CCEOM", true]], "vector (class in psi4.core)": [[148, "psi4.core.Vector", false]], "vector3 (class in psi4.core)": [[149, "psi4.core.Vector3", false]], "vector_axpy() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.vector_axpy", false]], "vector_copy() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.vector_copy", false]], "vector_dot() (psi4.core.matrix method)": [[100, "psi4.core.Matrix.vector_dot", false]], "vector_dot() (psi4.core.vector method)": [[148, "psi4.core.Vector.vector_dot", false]], "vector_dot() (psi4.driver.p4util.solverengine static method)": [[329, "psi4.driver.p4util.SolverEngine.vector_dot", false]], "vector_multiply() (psi4.core.civector method)": [[12, "psi4.core.CIVector.vector_multiply", false]], "vector_scale() (psi4.driver.p4util.solverengine method)": [[329, "psi4.driver.p4util.SolverEngine.vector_scale", false]], "vectors() (psi4.core.fisapt method)": [[76, "psi4.core.FISAPT.vectors", false]], "verbose (psi4.driver.driver_cbs.compositecomputer attribute)": [[1740, "psi4.driver.driver_cbs.CompositeComputer.verbose", false]], "version() (in module psi4.core)": [[264, "psi4.core.version", false]], "vibanal_wfn() (in module psi4.driver)": [[399, "psi4.driver.vibanal_wfn", false]], "vibrational analysis": [[1772, "index-0", false], [1843, "index-1", false]], "vir() (psi4.core.mospace static method)": [[98, "psi4.core.MOSpace.vir", false]], "visualization": [[1750, "index-0", false], [1791, "index-0", false]], "vmdpath": [[1750, "envvar-VMDPATH", false], [1750, "index-1", false]], "vmfc": [[1794, "index-1", false]], "vmfc (psi4.driver.driver_nbody.bsseenum attribute)": [[1794, "psi4.driver.driver_nbody.BsseEnum.vmfc", false]], "vv10_b() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.vv10_b", false]], "vv10_c() (psi4.core.superfunctional method)": [[138, "psi4.core.SuperFunctional.vv10_c", false]], "vvals() (psi4.core.oeprop method)": [[111, "psi4.core.OEProp.Vvals", false]], "w() (psi4.core.blockopoints method)": [[9, "psi4.core.BlockOPoints.w", false]], "wabei_lowdisk (cchbar)": [[1704, "term-WABEI_LOWDISK-CCHBAR", true]], "wavefunction (class in psi4.core)": [[150, "psi4.core.Wavefunction", false]], "wcombine (scf)": [[1704, "term-WCOMBINE-SCF", true]], "webmo": [[1791, "index-0", false]], "wfn (ccdensity)": [[1704, "term-WFN-CCDENSITY", true]], "wfn (ccenergy)": [[1704, "term-WFN-CCENERGY", true]], "wfn (cceom)": [[1704, "term-WFN-CCEOM", true]], "wfn (cchbar)": [[1704, "term-WFN-CCHBAR", true]], "wfn (cclambda)": [[1704, "term-WFN-CCLAMBDA", true]], "wfn (ccresponse)": [[1704, "term-WFN-CCRESPONSE", true]], "wfn (cctransort)": [[1704, "term-WFN-CCTRANSORT", true]], "wfn (cctriples)": [[1704, "term-WFN-CCTRIPLES", true]], "wfn (detci)": [[1704, "term-WFN-DETCI", true]], "wfn (globals)": [[1704, "term-WFN-GLOBALS", true]], "wfn (psi4.driver.optimizationconvergenceerror attribute)": [[270, "psi4.driver.OptimizationConvergenceError.wfn", false]], "wfn (psi4.driver.scfconvergenceerror attribute)": [[276, "psi4.driver.SCFConvergenceError.wfn", false]], "wfn (psi4.driver.tdscfconvergenceerror attribute)": [[277, "psi4.driver.TDSCFConvergenceError.wfn", false]], "wfn (scf)": [[1704, 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SCS-REMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-DCT-LAMBDA-ENERGY", "DCT LAMBDA ENERGY"], [1776, 9, 1, "psivar-DCT-SCF-ENERGY", "DCT SCF ENERGY"], [1776, 9, 1, "psivar-DCT-THREE-PARTICLE-ENERGY", "DCT THREE-PARTICLE ENERGY"], [1776, 9, 1, "psivar-DCT-TOTAL-ENERGY", "DCT TOTAL ENERGY"], [1776, 9, 1, "psivar-DD-SOLVATION-ENERGY", "DD SOLVATION ENERGY"], [1776, 9, 1, "psivar-DETCI-AVG-DVEC-NORM", "DETCI AVG DVEC NORM"], [1776, 9, 1, "psivar-DFT-DIPOLE-GRADIENT", "DFT DIPOLE GRADIENT"], [1776, 9, 1, "psivar-DFT-FUNCTIONAL-TOTAL-ENERGY", "DFT FUNCTIONAL TOTAL ENERGY"], [1776, 9, 1, "psivar-DFT-TOTAL-ENERGY", "DFT TOTAL ENERGY"], [1776, 9, 1, "psivar-DFT-TOTAL-GRADIENT", "DFT TOTAL GRADIENT"], [1776, 9, 1, "psivar-DFT-TOTAL-HESSIAN", "DFT TOTAL HESSIAN"], [1776, 9, 1, "psivar-DFT-VV10-ENERGY", "DFT VV10 ENERGY"], [1776, 9, 1, "psivar-DFT-XC-ENERGY", "DFT XC ENERGY"], [1776, 9, 1, "psivar-DISPERSION-CORRECTION-ENERGY", "DISPERSION CORRECTION ENERGY"], [1776, 9, 1, "psivar-DMA-DISTRIBUTED-MULTIPOLES", "DMA DISTRIBUTED MULTIPOLES"], [1776, 9, 1, "psivar-DMA-TOTAL-MULTIPOLES", "DMA TOTAL MULTIPOLES"], [1776, 9, 1, "psivar-DMRG-CASPT2-TOTAL-ENERGY", "DMRG-CASPT2 TOTAL ENERGY"], [1776, 9, 1, "psivar-DMRG-SCF-TOTAL-ENERGY", "DMRG-SCF TOTAL ENERGY"], [1776, 9, 1, "psivar-DOUBLE-HYBRID-CORRECTION-ENERGY", "DOUBLE-HYBRID CORRECTION ENERGY"], [1776, 9, 1, "psivar-EFP-DISP-ENERGY", "EFP DISP ENERGY"], [1776, 9, 1, "psivar-EFP-ELST-ENERGY", "EFP ELST ENERGY"], [1776, 9, 1, "psivar-EFP-EXCH-ENERGY", "EFP EXCH ENERGY"], [1776, 9, 1, "psivar-EFP-IND-ENERGY", "EFP IND ENERGY"], [1776, 9, 1, "psivar-EFP-TORQUE", "EFP TORQUE"], [1776, 9, 1, "psivar-EFP-TOTAL-ENERGY", "EFP TOTAL ENERGY"], [1776, 9, 1, "-", "ENTHALPY"], [1776, 9, 1, "psivar-ENTHALPY-CORRECTION", "ENTHALPY CORRECTION"], [1776, 9, 1, "psivar-ESP-AT-CENTER-n", "ESP AT CENTER n"], [1776, 9, 1, "psivar-FCI-CORRELATION-ENERGY", "FCI CORRELATION ENERGY"], [1776, 9, 1, "psivar-FCI-TOTAL-ENERGY", "FCI TOTAL ENERGY"], [1776, 9, 1, "psivar-FINDIF-NUMBER", "FINDIF NUMBER"], [1776, 9, 1, "psivar-GIBBS-FREE-ENERGY", "GIBBS FREE ENERGY"], [1776, 9, 1, "psivar-GIBBS-FREE-ENERGY-CORRECTION", "GIBBS FREE ENERGY CORRECTION"], [1776, 9, 1, "psivar-GRID-ELECTRONS-ALPHA", "GRID ELECTRONS ALPHA"], [1776, 9, 1, "psivar-GRID-ELECTRONS-BETA", "GRID ELECTRONS BETA"], [1776, 9, 1, "psivar-GRID-ELECTRONS-TOTAL", "GRID ELECTRONS TOTAL"], [1776, 9, 1, "psivar-HF-DIPOLE-GRADIENT", "HF DIPOLE GRADIENT"], [1776, 9, 1, "psivar-HF-KINETIC-ENERGY", "HF KINETIC ENERGY"], [1776, 9, 1, "psivar-HF-POTENTIAL-ENERGY", "HF POTENTIAL ENERGY"], [1776, 9, 1, "psivar-HF-TOTAL-ENERGY", "HF TOTAL ENERGY"], [1776, 9, 1, "psivar-HF-TOTAL-GRADIENT", "HF TOTAL GRADIENT"], [1776, 9, 1, "psivar-HF-TOTAL-HESSIAN", "HF TOTAL HESSIAN"], [1776, 9, 1, "psivar-HF-VIRIAL-RATIO", "HF VIRIAL RATIO"], [1767, 10, 1, "-", "HOST"], [1776, 9, 1, "psivar-LCC2-LMP2-TOTAL-ENERGY", "LCC2 (+LMP2) TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCD-CORRELATION-ENERGY", "LCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-DOUBLES-ENERGY", "LCCD DOUBLES ENERGY"], [1776, 9, 1, "psivar-LCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-SAME-SPIN-CORRELATION-ENERGY", "LCCD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCD-SINGLES-ENERGY", "LCCD SINGLES ENERGY"], [1776, 9, 1, "psivar-LCCD-TOTAL-ENERGY", "LCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCSD-LMP2-TOTAL-ENERGY", "LCCSD (+LMP2) TOTAL ENERGY"], [1776, 9, 1, "psivar-LCCSD-CORRELATION-ENERGY", "LCCSD CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-DOUBLES-ENERGY", "LCCSD DOUBLES ENERGY"], [1776, 9, 1, "psivar-LCCSD-OPPOSITE-SPIN-CORRELATION-ENERGY", "LCCSD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-SAME-SPIN-CORRELATION-ENERGY", "LCCSD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-LCCSD-SINGLES-ENERGY", "LCCSD SINGLES ENERGY"], [1776, 9, 1, "psivar-LCCSD-TOTAL-ENERGY", "LCCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-LEFT-RIGHT-CC2-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CC3-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CC3 EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CCSD-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LEFT-RIGHT-CCSD-T-EIGENVECTOR-OVERLAP", "LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP"], [1776, 9, 1, "psivar-LOWDIN-CHARGES", "LOWDIN CHARGES"], [1738, 10, 1, "-", "MATH_ROOT"], [1776, 9, 1, "psivar-MAYER-INDICES", "MAYER INDICES"], [1776, 9, 1, "psivar-MBIS-CHARGES", "MBIS CHARGES"], [1776, 9, 1, "psivar-MBIS-DIPOLES", "MBIS DIPOLES"], [1776, 9, 1, "psivar-MBIS-FREE-ATOM-n-VOLUME", "MBIS FREE ATOM n VOLUME"], [1776, 9, 1, "psivar-MBIS-OCTUPOLES", "MBIS OCTUPOLES"], [1776, 9, 1, "psivar-MBIS-QUADRUPOLES", "MBIS QUADRUPOLES"], [1776, 9, 1, "psivar-MBIS-RADIAL-MOMENTS-R-3", "MBIS RADIAL MOMENTS <R^3>"], [1776, 9, 1, "psivar-MBIS-VALENCE-CHARGES", "MBIS VALENCE CHARGES"], [1776, 9, 1, "psivar-MBIS-VALENCE-WIDTHS", "MBIS VALENCE WIDTHS"], [1776, 9, 1, "psivar-MBIS-VOLUME-RATIOS", "MBIS VOLUME RATIOS"], [1776, 9, 1, "psivar-MCSCF-TOTAL-ENERGY", "MCSCF TOTAL ENERGY"], [1767, 10, 1, "-", "MKL_NUM_THREADS"], [1738, 10, 1, "-", "MKL_ROOT"], [1750, 10, 1, "-", "MONTAGE"], [1776, 9, 1, "psivar-MP2-ALPHA-ALPHA-PAIR-ENERGIES", "MP2 ALPHA-ALPHA PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-ALPHA-BETA-PAIR-ENERGIES", "MP2 ALPHA-BETA PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-CORRELATION-ENERGY", "MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-DIPOLE-GRADIENT", "MP2 DIPOLE GRADIENT"], [1776, 9, 1, "psivar-MP2-DOUBLES-ENERGY", "MP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-MP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-SAME-SPIN-CORRELATION-ENERGY", "MP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP2-SINGLES-ENERGY", "MP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-MP2-SINGLET-PAIR-ENERGIES", "MP2 SINGLET PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-TOTAL-ENERGY", "MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP2-TOTAL-GRADIENT", "MP2 TOTAL GRADIENT"], [1776, 9, 1, "psivar-MP2-TOTAL-HESSIAN", "MP2 TOTAL HESSIAN"], [1776, 9, 1, "psivar-MP2-TRIPLET-PAIR-ENERGIES", "MP2 TRIPLET PAIR ENERGIES"], [1776, 9, 1, "psivar-MP2-CCSD-TOTAL-ENERGY", "MP2-CCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-MP3-CORRELATION-ENERGY", "MP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-DOUBLES-ENERGY", "MP3 DOUBLES ENERGY"], [1776, 9, 1, "psivar-MP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "MP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-SAME-SPIN-CORRELATION-ENERGY", "MP3 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP3-SINGLES-ENERGY", "MP3 SINGLES ENERGY"], [1776, 9, 1, "psivar-MP3-TOTAL-ENERGY", "MP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-CORRELATION-ENERGY", "MP4 CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-TOTAL-ENERGY", "MP4 TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-SDQ-CORRELATION-ENERGY", "MP4(SDQ) CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-SDQ-TOTAL-ENERGY", "MP4(SDQ) TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-SDTQ-CORRELATION-ENERGY", "MP4(SDTQ) CORRELATION ENERGY"], [1776, 9, 1, "psivar-MP4-SDTQ-TOTAL-ENERGY", "MP4(SDTQ) TOTAL ENERGY"], [1776, 9, 1, "psivar-MP4-T-CORRECTION-ENERGY", "MP4(T) CORRECTION ENERGY"], [1776, 9, 1, "psivar-MPn-CORRELATION-ENERGY", "MPn CORRELATION ENERGY"], [1776, 9, 1, "psivar-MPn-TOTAL-ENERGY", "MPn TOTAL ENERGY"], [1776, 9, 1, "psivar-MRCC-TOTAL-ENERGY", "MRCC TOTAL ENERGY"], [1776, 9, 1, "psivar-MRPT-TOTAL-ENERGY", "MRPT TOTAL ENERGY"], [1776, 9, 1, "psivar-MULLIKEN-CHARGES", "MULLIKEN CHARGES"], [1776, 9, 1, "psivar-NAUX-CC", "NAUX (CC)"], [1776, 9, 1, "psivar-NAUX-SCF", "NAUX (SCF)"], [1776, 9, 1, "psivar-NBODY-NUMBER", "NBODY NUMBER"], [1776, 9, 1, "psivar-NUCLEAR-REPULSION-ENERGY", "NUCLEAR REPULSION ENERGY"], [1776, 9, 1, "psivar-OCEPA-0-CORRELATION-ENERGY", "OCEPA(0) CORRELATION ENERGY"], [1776, 9, 1, "psivar-OCEPA-0-TOTAL-ENERGY", "OCEPA(0) TOTAL ENERGY"], [1776, 9, 1, "psivar-OLCCD-CORRELATION-ENERGY", "OLCCD CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-DOUBLES-ENERGY", "OLCCD DOUBLES ENERGY"], [1776, 9, 1, "psivar-OLCCD-OPPOSITE-SPIN-CORRELATION-ENERGY", "OLCCD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-REFERENCE-CORRECTION-ENERGY", "OLCCD REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OLCCD-SAME-SPIN-CORRELATION-ENERGY", "OLCCD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OLCCD-SINGLES-ENERGY", "OLCCD SINGLES ENERGY"], [1776, 9, 1, "psivar-OLCCD-TOTAL-ENERGY", "OLCCD TOTAL ENERGY"], [1776, 9, 1, "psivar-OMP2-CORRELATION-ENERGY", "OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-DOUBLES-ENERGY", "OMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-REFERENCE-CORRECTION-ENERGY", "OMP2 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OMP2-SAME-SPIN-CORRELATION-ENERGY", "OMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP2-TOTAL-ENERGY", "OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-OMP3-CORRELATION-ENERGY", "OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-DOUBLES-ENERGY", "OMP3 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OMP3-OPPOSITE-SPIN-CORRELATION-ENERGY", "OMP3 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-REFERENCE-CORRECTION-ENERGY", "OMP3 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OMP3-SAME-SPIN-CORRELATION-ENERGY", "OMP3 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OMP3-TOTAL-ENERGY", "OMP3 TOTAL ENERGY"], [1767, 10, 1, "-", "OMP_NESTED"], [1767, 10, 1, "-", "OMP_NUM_THREADS"], [1776, 9, 1, "psivar-ONE-ELECTRON-ENERGY", "ONE-ELECTRON ENERGY"], [1776, 9, 1, "psivar-OPTIMIZATION-ITERATIONS", "OPTIMIZATION ITERATIONS"], [1776, 9, 1, "psivar-OREMP2-CORRELATION-ENERGY", "OREMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-DOUBLES-ENERGY", "OREMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-OREMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "OREMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-REFERENCE-CORRECTION-ENERGY", "OREMP2 REFERENCE CORRECTION ENERGY"], [1776, 9, 1, "psivar-OREMP2-SAME-SPIN-CORRELATION-ENERGY", "OREMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-OREMP2-SINGLES-ENERGY", "OREMP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-OREMP2-TOTAL-ENERGY", "OREMP2 TOTAL ENERGY"], [1767, 10, 1, "-", "PATH"], [1776, 9, 1, "psivar-PCM-POLARIZATION-ENERGY", "PCM POLARIZATION ENERGY"], [1776, 9, 1, "psivar-PE-ENERGY", "PE ENERGY"], [1767, 10, 1, "-", "PSIDATADIR"], [1767, 10, 1, "-", "PSIPATH"], [1767, 10, 1, "-", "PSI_SCRATCH"], [1767, 10, 1, "-", "PYTHONPATH"], [1776, 9, 1, "psivar-QCISD-CORRELATION-ENERGY", "QCISD CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-DOUBLES-ENERGY", "QCISD DOUBLES ENERGY"], [1776, 9, 1, "psivar-QCISD-OPPOSITE-SPIN-CORRELATION-ENERGY", "QCISD OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-SAME-SPIN-CORRELATION-ENERGY", "QCISD SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-SINGLES-ENERGY", "QCISD SINGLES ENERGY"], [1776, 9, 1, "psivar-QCISD-TOTAL-ENERGY", "QCISD TOTAL ENERGY"], [1776, 9, 1, "psivar-QCISD-T-CORRECTION-ENERGY", "QCISD(T) CORRECTION ENERGY"], [1776, 9, 1, "psivar-QCISD-T-CORRELATION-ENERGY", "QCISD(T) CORRELATION ENERGY"], [1776, 9, 1, "psivar-QCISD-T-TOTAL-ENERGY", "QCISD(T) TOTAL ENERGY"], [1776, 9, 1, "psivar-REMP2-CORRELATION-ENERGY", "REMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-DOUBLES-ENERGY", "REMP2 DOUBLES ENERGY"], [1776, 9, 1, "psivar-REMP2-OPPOSITE-SPIN-CORRELATION-ENERGY", "REMP2 OPPOSITE-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-SAME-SPIN-CORRELATION-ENERGY", "REMP2 SAME-SPIN CORRELATION ENERGY"], [1776, 9, 1, "psivar-REMP2-SINGLES-ENERGY", "REMP2 SINGLES ENERGY"], [1776, 9, 1, "psivar-REMP2-TOTAL-ENERGY", "REMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT-ALPHA", "SAPT ALPHA"], [1776, 9, 1, "psivar-SAPT-CT-ENERGY", "SAPT CT ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP-ENERGY", "SAPT DISP ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP2-CCD-ENERGY", "SAPT DISP2(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP20-ENERGY", "SAPT DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP21-ENERGY", "SAPT DISP21 ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-S-CCD-ENERGY", "SAPT DISP22(S)(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-SDQ-ENERGY", "SAPT DISP22(SDQ) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-T-ENERGY", "SAPT DISP22(T) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP22-T-CCD-ENERGY", "SAPT DISP22(T)(CCD) ENERGY"], [1776, 9, 1, "psivar-SAPT-DISP30-ENERGY", "SAPT DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST-ENERGY", "SAPT ELST ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST-EXTERN-EXTERN-ENERGY", "SAPT ELST EXTERN-EXTERN ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST10-R-ENERGY", "SAPT ELST10,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST12-R-ENERGY", "SAPT ELST12,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ELST13-R-ENERGY", "SAPT ELST13,R ENERGY"], [1776, 9, 1, "psivar-SAPT-ENERGY", "SAPT ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-ENERGY", "SAPT EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP20-ENERGY", "SAPT EXCH-DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP20-S-INF-ENERGY", "SAPT EXCH-DISP20(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-DISP30-ENERGY", "SAPT EXCH-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND-DISP30-ENERGY", "SAPT EXCH-IND-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND20-R-ENERGY", "SAPT EXCH-IND20,R ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND20-U-ENERGY", "SAPT EXCH-IND20,U ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND22-ENERGY", "SAPT EXCH-IND22 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-S-INF-ENERGY", "SAPT EXCH-IND30(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-R-ENERGY", "SAPT EXCH-IND30,R ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH-IND30-R-S-INF-ENERGY", "SAPT EXCH-IND30,R(S^INF) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH10-ENERGY", "SAPT EXCH10 ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH10-S-2-ENERGY", "SAPT EXCH10(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH11-S-2-ENERGY", "SAPT EXCH11(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-EXCH12-S-2-ENERGY", "SAPT EXCH12(S^2) ENERGY"], [1776, 9, 1, "psivar-SAPT-HF-TOTAL-ENERGY", "SAPT HF TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-0", "SAPT HF(2) ENERGY A(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-A-HF", "SAPT HF(2) ENERGY A(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AB-HF", "SAPT HF(2) ENERGY AB(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-ABC-HF", "SAPT HF(2) ENERGY ABC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-0", "SAPT HF(2) ENERGY AC(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-AC-HF", "SAPT HF(2) ENERGY AC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-0", "SAPT HF(2) ENERGY B(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-B-HF", "SAPT HF(2) ENERGY B(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-0", "SAPT HF(2) ENERGY BC(0)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-BC-HF", "SAPT HF(2) ENERGY BC(HF)"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-C", "SAPT HF(2) ENERGY C"], [1776, 9, 1, "psivar-SAPT-HF-2-ENERGY-HF", "SAPT HF(2) ENERGY HF"], [1776, 9, 1, "psivar-SAPT-IND-ENERGY", "SAPT IND ENERGY"], [1776, 9, 1, "psivar-SAPT-IND-DISP30-ENERGY", "SAPT IND-DISP30 ENERGY"], [1776, 9, 1, "psivar-SAPT-IND20-R-ENERGY", "SAPT IND20,R ENERGY"], [1776, 9, 1, "psivar-SAPT-IND20-U-ENERGY", "SAPT IND20,U ENERGY"], [1776, 9, 1, "psivar-SAPT-IND22-ENERGY", "SAPT IND22 ENERGY"], [1776, 9, 1, "psivar-SAPT-IND30-R-ENERGY", "SAPT IND30,R ENERGY"], [1776, 9, 1, "psivar-SAPT-MP2-CORRELATION-ENERGY", "SAPT MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SAPT-SAME-SPIN-DISP20-ENERGY", "SAPT SAME-SPIN DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-SAME-SPIN-EXCH-DISP20-ENERGY", "SAPT SAME-SPIN EXCH-DISP20 ENERGY"], [1776, 9, 1, "psivar-SAPT-TOTAL-ENERGY", "SAPT TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT0-DISP-ENERGY", "SAPT0 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT0-ELST-ENERGY", "SAPT0 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT0-EXCH-ENERGY", "SAPT0 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT0-IND-ENERGY", "SAPT0 IND ENERGY"], [1776, 9, 1, "psivar-SAPT0-TOTAL-ENERGY", "SAPT0 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-DISP-ENERGY", "SAPT2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-ELST-ENERGY", "SAPT2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-EXCH-ENERGY", "SAPT2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-IND-ENERGY", "SAPT2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-TOTAL-ENERGY", "SAPT2 TOTAL ENERGY"], [1776, 9, 1, "psivar-1", "SAPT2+ DISP ENERGY"], [1776, 9, 1, "psivar-2", "SAPT2+ ELST ENERGY"], [1776, 9, 1, "psivar-3", "SAPT2+ EXCH ENERGY"], [1776, 9, 1, "psivar-4", "SAPT2+ IND ENERGY"], [1776, 9, 1, "psivar-9", "SAPT2+ TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DISP-ENERGY", "SAPT2+(3) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-ELST-ENERGY", "SAPT2+(3) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-EXCH-ENERGY", "SAPT2+(3) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-IND-ENERGY", "SAPT2+(3) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-TOTAL-ENERGY", "SAPT2+(3) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DISP-ENERGY", "SAPT2+(3)(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-ELST-ENERGY", "SAPT2+(3)(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-EXCH-ENERGY", "SAPT2+(3)(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-IND-ENERGY", "SAPT2+(3)(CCD) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-TOTAL-ENERGY", "SAPT2+(3)(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-DISP-ENERGY", "SAPT2+(3)(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-ELST-ENERGY", "SAPT2+(3)(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-EXCH-ENERGY", "SAPT2+(3)(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-IND-ENERGY", "SAPT2+(3)(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(3)(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-DISP-ENERGY", "SAPT2+(3)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-ELST-ENERGY", "SAPT2+(3)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-EXCH-ENERGY", "SAPT2+(3)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-IND-ENERGY", "SAPT2+(3)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3-DMP2-TOTAL-ENERGY", "SAPT2+(3)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DISP-ENERGY", "SAPT2+(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-ELST-ENERGY", "SAPT2+(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-EXCH-ENERGY", "SAPT2+(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-IND-ENERGY", "SAPT2+(CCD) IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-TOTAL-ENERGY", "SAPT2+(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-DISP-ENERGY", "SAPT2+(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-ELST-ENERGY", "SAPT2+(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-EXCH-ENERGY", "SAPT2+(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-IND-ENERGY", "SAPT2+(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-CCD-DMP2-TOTAL-ENERGY", "SAPT2+(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-5", "SAPT2+3 DISP ENERGY"], [1776, 9, 1, "psivar-6", "SAPT2+3 ELST ENERGY"], [1776, 9, 1, "psivar-7", "SAPT2+3 EXCH ENERGY"], [1776, 9, 1, "psivar-8", "SAPT2+3 IND ENERGY"], [1776, 9, 1, "psivar-10", "SAPT2+3 TOTAL ENERGY"], [1776, 9, 1, "psivar-11", "SAPT2+3(CCD) DISP ENERGY"], [1776, 9, 1, "psivar-12", "SAPT2+3(CCD) ELST ENERGY"], [1776, 9, 1, "psivar-13", "SAPT2+3(CCD) EXCH ENERGY"], [1776, 9, 1, "psivar-14", "SAPT2+3(CCD) IND ENERGY"], [1776, 9, 1, "psivar-15", "SAPT2+3(CCD) TOTAL ENERGY"], [1776, 9, 1, "psivar-16", "SAPT2+3(CCD)DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-17", "SAPT2+3(CCD)DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-18", "SAPT2+3(CCD)DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-19", "SAPT2+3(CCD)DMP2 IND ENERGY"], [1776, 9, 1, "psivar-20", "SAPT2+3(CCD)DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-DISP-ENERGY", "SAPT2+3DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-ELST-ENERGY", "SAPT2+3DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-EXCH-ENERGY", "SAPT2+3DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-IND-ENERGY", "SAPT2+3DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-3DMP2-TOTAL-ENERGY", "SAPT2+3DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-DISP-ENERGY", "SAPT2+DMP2 DISP ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-ELST-ENERGY", "SAPT2+DMP2 ELST ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-EXCH-ENERGY", "SAPT2+DMP2 EXCH ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-IND-ENERGY", "SAPT2+DMP2 IND ENERGY"], [1776, 9, 1, "psivar-SAPT2-DMP2-TOTAL-ENERGY", "SAPT2+DMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCF-DIPOLE", "SCF DIPOLE"], [1776, 9, 1, "psivar-SCF-DIPOLE-GRADIENT", "SCF DIPOLE GRADIENT"], [1776, 9, 1, "psivar-SCF-ITERATIONS", "SCF ITERATIONS"], [1776, 9, 1, "psivar-SCF-QUADRUPOLE", "SCF QUADRUPOLE"], [1776, 9, 1, "psivar-SCF-STABILITY-EIGENVALUES", "SCF STABILITY EIGENVALUES"], [1776, 9, 1, "psivar-SCF-TOTAL-ENERGY", "SCF TOTAL ENERGY"], [1776, 9, 1, "psivar-SCF-TOTAL-GRADIENT", "SCF TOTAL GRADIENT"], [1776, 9, 1, "psivar-SCF-TOTAL-HESSIAN", "SCF TOTAL HESSIAN"], [1776, 9, 1, "psivar-SCS-N-MP2-CORRELATION-ENERGY", "SCS(N)-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-N-MP2-TOTAL-ENERGY", "SCS(N)-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-N-OMP2-CORRELATION-ENERGY", "SCS(N)-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-N-OMP2-TOTAL-ENERGY", "SCS(N)-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-CCSD-CORRELATION-ENERGY", "SCS-CCSD CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-CCSD-TOTAL-ENERGY", "SCS-CCSD TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-CORRELATION-ENERGY", "SCS-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-TOTAL-ENERGY", "SCS-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-VDW-CORRELATION-ENERGY", "SCS-MP2-VDW CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP2-VDW-TOTAL-ENERGY", "SCS-MP2-VDW TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-MP3-CORRELATION-ENERGY", "SCS-MP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-MP3-TOTAL-ENERGY", "SCS-MP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-OMP2-CORRELATION-ENERGY", "SCS-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-OMP2-TOTAL-ENERGY", "SCS-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCS-OMP3-CORRELATION-ENERGY", "SCS-OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCS-OMP3-TOTAL-ENERGY", "SCS-OMP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SCSN-OMP2-CORRELATION-ENERGY", "SCSN-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SCSN-OMP2-TOTAL-ENERGY", "SCSN-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-MP2-CORRELATION-ENERGY", "SOS-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-MP2-TOTAL-ENERGY", "SOS-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-OMP2-CORRELATION-ENERGY", "SOS-OMP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-OMP2-TOTAL-ENERGY", "SOS-OMP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-OMP3-CORRELATION-ENERGY", "SOS-OMP3 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-OMP3-TOTAL-ENERGY", "SOS-OMP3 TOTAL ENERGY"], [1776, 9, 1, "psivar-SOS-PI-MP2-CORRELATION-ENERGY", "SOS-PI-MP2 CORRELATION ENERGY"], [1776, 9, 1, "psivar-SOS-PI-MP2-TOTAL-ENERGY", "SOS-PI-MP2 TOTAL ENERGY"], [1776, 9, 1, "psivar-SSAPT0-DISP-ENERGY", "SSAPT0 DISP ENERGY"], [1776, 9, 1, "psivar-SSAPT0-ELST-ENERGY", "SSAPT0 ELST ENERGY"], [1776, 9, 1, "psivar-SSAPT0-EXCH-ENERGY", "SSAPT0 EXCH ENERGY"], [1776, 9, 1, "psivar-SSAPT0-IND-ENERGY", "SSAPT0 IND ENERGY"], [1776, 9, 1, "psivar-SSAPT0-TOTAL-ENERGY", "SSAPT0 TOTAL ENERGY"], [1776, 9, 1, "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 (LEN)"], [1776, 9, 1, "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) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) EXCITATION ENERGY"], [1776, 9, 1, "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 ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) LEFT EIGENVECTOR BETA"], [1776, 9, 1, "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) MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "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 (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (VEL)"], [1776, 9, 1, "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 ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) RIGHT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-IN-h-ROOT-n-IN-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-EXCITATION-ENERGY", "TD-fctl ROOT 0 (h) -> ROOT n (i) EXCITATION ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -> ROOT n (i) LEFT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -> ROOT n (i) LEFT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 (h) -> ROOT n (i) MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-OSCILLATOR-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 (h) -> ROOT n (i) RIGHT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-RIGHT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 (h) -> ROOT n (i) RIGHT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-LEN", "TD-fctl ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-h-ROOT-n-i-ROTATORY-STRENGTH-VEL", "TD-fctl ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-LEN-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL)"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-ELECTRIC-TRANSITION-DIPOLE-MOMENT-VEL-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (VEL) - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY", "TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-EXCITATION-ENERGY-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-ALPHA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-LEFT-EIGENVECTOR-BETA-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT", "TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-MAGNETIC-TRANSITION-DIPOLE-MOMENT-h-TRANSITION", "TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT - h TRANSITION"], [1776, 9, 1, "psivar-TD-fctl-ROOT-0-ROOT-n-OSCILLATOR-STRENGTH-LEN", "TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH 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"has_global_option_changed", "has_local_option_changed", "has_option_changed", "has_scalar_variable", "has_variable", "initialize", "libint2_solid_harmonics_ordering", "mcscf", "mrcc_generate_input", "mrcc_load_densities", "occ", "option_exists_in_module", "options_to_python", "outfile_name", "plugin", "plugin_close", "plugin_close_all", "plugin_load", "prepare_options_for_module", "print_global_options", "print_options", "print_out", "print_variables", "psi_top_srcdir", "psimrcc", "psio_entry", "reopen_outfile", "revoke_global_option_changed", "revoke_local_option_changed", "sapt", "scalar_variable", "scalar_variables", "scatter", "scfgrad", "scfhess", "set_active_molecule", "set_array_variable", "set_datadir", "set_global_option", "set_global_option_python", "set_local_option", "set_local_option_python", "set_memory_bytes", "set_num_threads", "set_output_file", "set_psi_file_prefix", "set_scalar_variable", "set_variable", "test_matrix_dpd_interface", "timer_off", "timer_on", "triplet", "tstart", "tstop", "variable", "variables", "version", "AtomicComputer", "ConvergenceError", "EmpiricalDispersion", "ManagedMethodError", "MissingMethodError", "OptimizationConvergenceError", "ParsingError", "PastureRequiredError", "PsiException", "QMMM", "QMMMbohr", "SCFConvergenceError", "TDSCFConvergenceError", "TestComparisonError", "UpgradeHelper", "ValidationError", "activate", "banner", "basis_helper", "cbs", "compare_fchkfiles", "compare_fcidumps", "compare_moldenfiles", "copy_file_from_scratch", "copy_file_to_scratch", "create_plugin", "cubeprop", "docs_table_link", "dynamic_variable_bind", "energies_from_fcidump", "energy", "fchk", "fcidump", "fcidump_from_file", "find_approximate_string_matches", "freq", "frequencies", "frequency", "gdma", "geometry", "get_memory", "gradient", "hessian", "ipi_broker", "levenshtein", "libint2_configuration", "libint2_print_out", "mdi_run", "message_box", "molden", "molecule_get_attr", "molecule_set_attr", "oeprop", "opt", "optimize", "optimize_geometric", "DIIS", "Gaussian", "InPsight", "Lineshape", "Lorentzian", "OptionState", "OptionsState", "OptionsStateCM", "SolverEngine", "all_casings", "array_to_matrix", "banner", "basis_helper", "block_diagonal_array", "cg_solver", "compare_fchkfiles", "compare_fcidumps", "compare_moldenfiles", "copy_file_from_scratch", "copy_file_to_scratch", "cubeprop", "davidson_solver", "docs_table_link", "drop_duplicates", "energies_from_fcidump", "expand_psivars", "fcidump", "fcidump_from_file", "find_approximate_string_matches", "format_molecule_for_input", "format_options_for_input", "free_atom_volumes", "get_memory", "get_psifile", "getattr_ignorecase", "hamiltonian_solver", "hold_options_state", "import_ignorecase", "kwargs_lower", "levenshtein", "libint2_configuration", "libint2_print_out", "mat2arr", "message_box", "oeprop", "pcm_helper", "plump_qcvar", "prefactor_ecd", "prefactor_opa", "prepare_options_for_modules", "prepare_options_for_set_options", "provenance_stamp", "sanitize_method", "set_memory", "set_module_options", "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", "CUTOFF_AMPS_PRINT", "GAUGE", "KIND", "MAX_NUM_VECS", "MAXITER", "NUM_CORE_ORBITALS", "NUM_GUESSES", "R_CONVERGENCE", "REFERENCE", "ROOTS_PER_IRREP", "AO_BASIS", "CACHELEVEL", "DEBUG", "GAUGE", "INTS_TOLERANCE", "OPDM_ONLY", "OPDM_RELAX", "PROP_ALL", "PROP_ROOT", "PROP_SYM", "REFERENCE", "ROOTS_PER_IRREP", "WFN", "WRITE_NOS", "XI", "XI_CONNECT", "ZETA", "ABCD", "ANALYZE", "AO_BASIS", "BCCD_MAXITER", "BRUECKNER_ORBS_R_CONVERGENCE", "CACHELEVEL", "CACHETYPE", "CC_NUM_THREADS", "CC_OS_SCALE", "CC_SS_SCALE", "DIIS", "E_CONVERGENCE", "FORCE_RESTART", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "MP2_AMPS_PRINT", "MP2_OS_SCALE", "MP2_SS_SCALE", "NEW_TRIPLES", "NUM_AMPS_PRINT", "PAIR_ENERGIES_PRINT", "PROPERTY", "R_CONVERGENCE", "REFERENCE", "RESTART", "SCS_CCSD", "SCS_MP2", "SCSN_MP2", "SEMICANONICAL", "T2_COUPLED", "T3_WS_INCORE", "WFN", "ABCD", "CACHELEVEL", "CACHETYPE", "CC3_FOLLOW_ROOT", "CC_NUM_THREADS", "COLLAPSE_WITH_LAST", "COLLAPSE_WITH_LAST_CC3", "COMPLEX_TOLERANCE", "E_CONVERGENCE", "EOM_GUESS", "EOM_REFERENCE", "EXCITATION_RANGE", "FULL_MATRIX", "LOCAL", "LOCAL_CUTOFF", "LOCAL_DO_SINGLES", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PRECONDITIONER", "LOCAL_WEAKP", "MAXITER", "NEW_TRIPLES", "NUM_AMPS_PRINT", "OVERLAP_CHECK", "PROP_ROOT", "PROP_SYM", "R_CONVERGENCE", "REFERENCE", "RESTART_EOM_CC3", "RHF_TRIPLETS", "ROOTS_PER_IRREP", "SCHMIDT_ADD_RESIDUAL_TOLERANCE", "SEMICANONICAL", "SINGLES_PRINT", "SS_E_CONVERGENCE", "SS_R_CONVERGENCE", "SS_SKIP_DIAG", "SS_VECS_PER_ROOT", "T3_WS_INCORE", "VECS_CC3", "VECS_PER_ROOT", "WFN", "CACHELEVEL", "EOM_REFERENCE", "T_AMPS", "WABEI_LOWDISK", "WFN", "ABCD", "AO_BASIS", "CACHELEVEL", "DIIS", "JOBTYPE", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "NUM_AMPS_PRINT", "PROP_ALL", "PROP_ROOT", "PROP_SYM", "R_CONVERGENCE", "RESTART", "ROOTS_PER_IRREP", "SEKINO", "WFN", "ZETA", "ABCD", "ANALYZE", "CACHELEVEL", "DIIS", "GAUGE", "LINEAR", "LOCAL", "LOCAL_CPHF_CUTOFF", "LOCAL_CUTOFF", "LOCAL_FILTER_SINGLES", "LOCAL_METHOD", "LOCAL_PAIRDEF", "LOCAL_WEAKP", "MAXITER", "NUM_AMPS_PRINT", "OMEGA", "PROPERTY", "R_CONVERGENCE", "REFERENCE", "RESTART", "SEKINO", "WFN", "AO_BASIS", "CACHELEVEL", "DELETE_TEI", "REFERENCE", "RUN_CCTRANSORT", "SEMICANONICAL", "WFN", "CC_NUM_THREADS", "REFERENCE", "SEMICANONICAL", "WFN", "CFOUR_ABCDTYPE", "CFOUR_ACTIVE_ORBI", "CFOUR_ANH_ALGORITHM", "CFOUR_ANH_DERIVATIVES", "CFOUR_ANH_STEPSIZE", "CFOUR_ANH_SYMMETRY", "CFOUR_ANHARMONIC", "CFOUR_AO_LADDERS", "CFOUR_AV_SCF", "CFOUR_BASIS", "CFOUR_BRUCK_CONV", "CFOUR_BRUECKNER", "CFOUR_CACHE_RECS", "CFOUR_CALC_LEVEL", "CFOUR_CC_CONV", "CFOUR_CC_EXPORDER", "CFOUR_CC_EXTRAPOLATION", "CFOUR_CC_MAXCYC", "CFOUR_CC_PROGRAM", "CFOUR_CHARGE", "CFOUR_CIS_CONV", "CFOUR_CONTINUUM", "CFOUR_CONTRACTION", "CFOUR_CONVERGENCE", "CFOUR_COORDINATES", "CFOUR_CORE_ORBITALS", "CFOUR_CPHF_CONVER", "CFOUR_CPHF_MAXCYC", "CFOUR_CURVILINEAR", "CFOUR_DBOC", "CFOUR_DCT", "CFOUR_DERIV_LEVEL", "CFOUR_DIFF_TYPE", "CFOUR_DROPMO", "CFOUR_ECP", "CFOUR_EIGENVECTOR", "CFOUR_EL_ANHARM", "CFOUR_EOM_NONIT", "CFOUR_ESTATE_CONV", "CFOUR_ESTATE_MAXCYC", "CFOUR_ESTATE_PROP", "CFOUR_ESTATE_SYM", "CFOUR_ESTATE_TRANS", "CFOUR_EVAL_HESS", "CFOUR_EXCITATION", "CFOUR_EXCITE", "CFOUR_FC_FIELD", "CFOUR_FD_CALCTYPE", "CFOUR_FD_IRREPS", "CFOUR_FD_PROJECT", "CFOUR_FD_STEPSIZE", "CFOUR_FD_USEGROUP", "CFOUR_FILE_RECSIZ", "CFOUR_FILE_STRIPE", "CFOUR_FINITE_PERTURBATION", "CFOUR_FOCK", "CFOUR_FREQ_ALGORITHM", "CFOUR_FROZEN_CORE", "CFOUR_FROZEN_VIRT", "CFOUR_GAMMA_ABCD", "CFOUR_GENBAS_1", "CFOUR_GENBAS_2", "CFOUR_GENBAS_3", "CFOUR_GENBAS_4", "CFOUR_GEO_CONV", "CFOUR_GEO_MAXCYC", "CFOUR_GEO_MAXSTEP", "CFOUR_GEO_METHOD", "CFOUR_GIAO", "CFOUR_GRID", "CFOUR_GUESS", "CFOUR_HBAR", "CFOUR_HFSTABILITY", "CFOUR_INCORE", "CFOUR_INPUT_MRCC", "CFOUR_INTEGRALS", "CFOUR_JODA_PRINT", "CFOUR_LINEQ_CONV", "CFOUR_LINEQ_MAXCY", "CFOUR_LINEQ_TYPE", "CFOUR_LOCK_ORBOCC", "CFOUR_MAXSTEP", "CFOUR_MEM_UNIT", "CFOUR_MEMORY_SIZE", "CFOUR_METHOD", "CFOUR_MRCC", "CFOUR_MULTIPLICITY", "CFOUR_NACOUPLING", "CFOUR_NEGEVAL", "CFOUR_NEWNORM", "CFOUR_NONHF", "CFOUR_NTOP_TAMP", "CFOUR_OCCUPATION", "CFOUR_OMP_NUM_THREADS", "CFOUR_OPEN-SHELL", "CFOUR_OPT_MAXCYC", "CFOUR_ORBITALS", "CFOUR_PERT_ORB", "CFOUR_POINTS", "CFOUR_PRINT", "CFOUR_PROP_INTEGRAL", "CFOUR_PROPS", "CFOUR_QRHF_GENERAL", "CFOUR_QRHF_ORBITAL", "CFOUR_QRHFGUES", "CFOUR_RAMAN_INT", "CFOUR_RAMAN_ORB", "CFOUR_RDO", "CFOUR_REFERENCE", "CFOUR_RELATIVISTIC", "CFOUR_RELAX_DENS", "CFOUR_RES_RAMAN", "CFOUR_RESTART_CC", "CFOUR_ROT_EVEC", "CFOUR_SAVE_INTS", "CFOUR_SCALE_ON", "CFOUR_SCF_CONV", "CFOUR_SCF_DAMPING", "CFOUR_SCF_EXPORDER", "CFOUR_SCF_EXPSTART", "CFOUR_SCF_EXTRAPOLATION", "CFOUR_SCF_MAXCYC", "CFOUR_SD_FIELD", "CFOUR_SPHERICAL", "CFOUR_SPIN_FLIP", "CFOUR_SPIN_ORBIT", "CFOUR_SPIN_SCAL", "CFOUR_SPINROTATION", "CFOUR_SUBGROUP", "CFOUR_SYM_CHECK", "CFOUR_SYMMETRY", "CFOUR_T3_EXTRAPOL", "CFOUR_TAMP_SUM", "CFOUR_THERMOCHEMISTRY", "CFOUR_TRANS_INV", "CFOUR_TREAT_PERT", "CFOUR_UIJ_THRESHOLD", "CFOUR_UNITS", "CFOUR_UPDATE_HESSIAN", "CFOUR_VIBRATION", "CFOUR_VTRAN", "CFOUR_XFIELD", "CFOUR_XFORM_TOL", "CFOUR_YFIELD", "CFOUR_ZFIELD", "TRANSLATE_PSI4", "CPHF_MEM_SAFETY_FACTOR", "CPHF_TASKS", "DEBUG", "DF_BASIS_SCF", "EXPLICIT_HAMILTONIAN", "MODULE", "PRINT", "SCF_TYPE", "SOLVER_CONVERGENCE", "SOLVER_MAXITER", "SOLVER_N_GUESS", "SOLVER_PRECONDITION", "ALGORITHM", "AO_BASIS", "CACHELEVEL", "DAMPING_PERCENTAGE", "DCT_FUNCTIONAL", "DCT_GUESS", "DCT_TYPE", "DF_BASIS_DCT", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_START_CONVERGENCE", "E_CONVERGENCE", "ENERGY_LEVEL_SHIFT", "GUESS_R_CONVERGENCE", "INTS_TOLERANCE", "MAXITER", "ODC_GUESS", "OPDM", "ORBITAL_LEVEL_SHIFT", "QC_COUPLING", "QC_TYPE", "R_CONVERGENCE", "REFERENCE", "RELAX_GUESS_ORBITALS", "RESPONSE_ALGORITHM", "STABILITY_ADD_VECTORS", "STABILITY_AUGMENT_SPACE_TOL", "STABILITY_CHECK", "STABILITY_CONVERGENCE", "STABILITY_MAX_SPACE_SIZE", "STABILITY_N_EIGENVALUES", "STABILITY_N_GUESS_VECTORS", "THREE_PARTICLE", "TIKHONOW_OMEGA", "DDX_DIIS_MAX_VECS", "DDX_ETA", "DDX_FMM", "DDX_FMM_LOCAL_LMAX", "DDX_FMM_MULTIPOLE_LMAX", "DDX_INCORE", "DDX_LMAX", "DDX_LOGFILE", "DDX_MAXITER", "DDX_MODEL", "DDX_N_LEBEDEV", "DDX_RADII", "DDX_RADII_SCALING", "DDX_RADII_SET", "DDX_SHIFT", "DDX_SOLUTE_RADIAL_POINTS", "DDX_SOLUTE_SPHERICAL_POINTS", "DDX_SOLVATION_CONVERGENCE", "DDX_SOLVENT", "DDX_SOLVENT_EPSILON", "DDX_SOLVENT_EPSILON_OPTICAL", "DDX_SOLVENT_KAPPA", "A_RAS3_MAX", "AVG_STATES", "AVG_WEIGHTS", "B_RAS3_MAX", "BENDAZZOLI", "CALC_S_SQUARED", "CC", "CC_A_RAS3_MAX", "CC_B_RAS3_MAX", "CC_EX_LEVEL", "CC_FIX_EXTERNAL", "CC_FIX_EXTERNAL_MIN", "CC_MACRO", "CC_MIXED", "CC_RAS34_MAX", "CC_RAS3_MAX", "CC_RAS4_MAX", "CC_UPDATE_EPS", "CC_VAL_EX_LEVEL", "CC_VARIATIONAL", "CC_VECS_READ", "CC_VECS_WRITE", "CI_FILE_START", "CI_MAXITER", "CI_NUM_THREADS", "CIBLKS_PRINT", "COLLAPSE_SIZE", "DETCI_FREEZE_CORE", "DF_BASIS_MCSCF", "DIAG_METHOD", "DIIS", "DIIS_FREQ", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_START_ITER", "DIPMOM", "E_CONVERGENCE", "EX_ALLOW", "EX_LEVEL", "FCI", "FCI_STRINGS", "FILTER_GUESS", "FILTER_GUESS_DET1", "FILTER_GUESS_DET2", "FILTER_GUESS_SIGN", "FILTER_ZERO_DET", "FOLLOW_ROOT", "FOLLOW_VECTOR", "GUESS_VECTOR", "H0_BLOCK_COUPLING", "H0_BLOCK_COUPLING_SIZE", "H0_BLOCKSIZE", "H0_GUESS_SIZE", "HD_AVG", "HD_OTF", "ICORE", "ISTOP", "LSE", "LSE_COLLAPSE", "LSE_TOLERANCE", "MAX_NUM_VECS", "MCSCF_ALGORITHM", "MCSCF_CI_CLEANUP", "MCSCF_DIIS_ERROR_TYPE", "MCSCF_DIIS_FREQ", "MCSCF_DIIS_MAX_VECS", "MCSCF_DIIS_START", "MCSCF_DPD_CLEANUP", "MCSCF_E_CONVERGENCE", "MCSCF_GUESS", "MCSCF_MAX_ROT", "MCSCF_MAXITER", "MCSCF_R_CONVERGENCE", "MCSCF_ROTATE", "MCSCF_SO_START_E", "MCSCF_SO_START_GRAD", "MCSCF_TYPE", "MIXED", "MIXED4", "MPN", "MPN_ORDER_SAVE", "MPN_SCHMIDT", "MPN_WIGNER", "MS0", "NAT_ORBS", "NO_DFILE", "NUM_AMPS_PRINT", "NUM_DETS_PRINT", "NUM_INIT_VECS", "NUM_ROOTS", "OPDM", "PERTURB_MAGNITUDE", "PRECONDITIONER", "R4S", "R_CONVERGENCE", "RAS34_MAX", "RAS3_MAX", "RAS4_MAX", "REFERENCE", "REFERENCE_SYM", "REPL_OTF", "RESTART", "S", "SF_RESTRICT", "SIGMA_OVERLAP", "TDM", "TPDM", "UPDATE", "VAL_EX_LEVEL", "WFN", "DF_BASIS_EP2", "EP2_CONVERGENCE", "EP2_MAXITER", "EP2_NUM_EA", "EP2_NUM_IP", "EP2_ORBITALS", "BASIS", "DF_BASIS_MP2", "DF_INTS_IO", "DF_INTS_NUM_THREADS", "DFMP2_MEM_FACTOR", "DFMP2_P2_TOLERANCE", "DFMP2_P_TOLERANCE", "INTS_TOLERANCE", "MADMP2_SLEEP", "MP2_OS_SCALE", "MP2_SS_SCALE", "ONEPDM", "OPDM_RELAX", "CC_DIIS_MAX_VECS", "CC_DIIS_MIN_VECS", "CC_LAMBDA", "CC_MAXITER", "CHOLESKY", "CHOLESKY_TOLERANCE", "COMPUT_S2", "CUTOFF", "DO_DIIS", "DO_LEVEL_SHIFT", "DO_SCS", "DO_SOS", "E3_SCALE", "E_CONVERGENCE", "EKT_IP", "HESS_TYPE", "INTEGRAL_CUTOFF", "LEVEL_SHIFT", "LINEQ_SOLVER", "MAX_MOGRAD_CONVERGENCE", "MO_DIIS_NUM_VECS", "MO_MAXITER", "MO_STEP_MAX", "MOLDEN_WRITE", "MP2_AMP_TYPE", "MP2_OS_SCALE", "MP2_SOS_SCALE", "MP2_SOS_SCALE2", "MP2_SS_SCALE", "NAT_ORBS", "OCC_ORBS_PRINT", "OEPROP", "OO_SCALE", "OPT_METHOD", "ORB_OPT", "ORB_RESP_SOLVER", "ORTH_TYPE", "PCG_BETA_TYPE", "PCG_CONVERGENCE", "PCG_MAXITER", "PPL_TYPE", "QCHF", "R_CONVERGENCE", "READ_SCF_3INDEX", "REG_PARAM", "REGULARIZATION", "REMP_A", "RMS_MOGRAD_CONVERGENCE", "SCS_TYPE", "SOS_TYPE", "TRIPLES_IABC_TYPE", "WFN_TYPE", "DF_BASIS_MP2", "DLPNO_ALGORITHM", "DLPNO_LOCAL_ORBITALS", "DLPNO_MAXITER", "DOI_BASIS_TOLERANCE", "DOI_PRUNING_SCHEME", "DOI_RADIAL_POINTS", "DOI_SPHERICAL_POINTS", "E_CONVERGENCE", "F_CUT", "LOCAL_CONVERGENCE", "LOCAL_MAXITER", "PNO_CONVERGENCE", "R_CONVERGENCE", "S_CUT", "T_CUT_CLMO", "T_CUT_CPAO", "T_CUT_DO", "T_CUT_DO_IJ", "T_CUT_DO_PRE", "T_CUT_MKN", "T_CUT_PNO", "T_CUT_PRE", "DMRG_CASPT2_CALC", "DMRG_CASPT2_IMAG", "DMRG_CASPT2_IPEA", "DMRG_CASPT2_ORBS", "DMRG_DIIS", "DMRG_DIIS_WRITE", "DMRG_EXCITATION", "DMRG_IRREP", "DMRG_LOCAL_INIT", "DMRG_MOLDEN_WRITE", "DMRG_MPS_WRITE", "DMRG_MULTIPLICITY", "DMRG_OPDM_AO_PRINT", "DMRG_PRINT_CORR", "DMRG_SCF_ACTIVE_SPACE", "DMRG_SCF_DIIS_THR", "DMRG_SCF_GRAD_THR", "DMRG_SCF_MAX_ITER", "DMRG_SCF_STATE_AVG", "DMRG_SWEEP_DVDSON_RTOL", "DMRG_SWEEP_ENERGY_CONV", "DMRG_SWEEP_MAX_SWEEPS", "DMRG_SWEEP_NOISE_PREFAC", "DMRG_SWEEP_STATES", "DMRG_UNITARY_WRITE", "DERTYPE", "EFP_DISP", "EFP_DISP_DAMPING", "EFP_ELST", "EFP_ELST_DAMPING", "EFP_EXCH", "EFP_IND", "EFP_IND_DAMPING", "EFP_QM_ELST", "EFP_QM_IND", "PRINT", "QMEFP", "DISP_SIZE", "FD_PROJECT", "GRADIENT_WRITE", "HESSIAN_WRITE", "NORMAL_MODES_WRITE", "POINTS", "CPHF_R_CONVERGENCE", "CUBIC_BASIS_TOLERANCE", "CUBIC_BLOCK_MAX_POINTS", "CUBIC_GRID_OVERAGE", "CUBIC_GRID_SPACING", "FISAPT_CHARGE_COMPLETENESS", "FISAPT_CUBE_DENSMAT", "FISAPT_CUBE_LINKIBOS", "FISAPT_CUBE_LINKIHOS", "FISAPT_DO_FSAPT", "FISAPT_DO_FSAPT_DISP", "FISAPT_DO_PLOT", "FISAPT_EXCH_PARPERP", "FISAPT_FSAPT_EXCH_SCALE", "FISAPT_FSAPT_FILEPATH", "FISAPT_FSAPT_IND_RESPONSE", "FISAPT_FSAPT_IND_SCALE", "FISAPT_FSSAPT_FILEPATH", "FISAPT_LINK_ASSIGNMENT", "FISAPT_LINK_ORTHO", "FISAPT_LINK_SELECTION", "FISAPT_MANUAL_LINKS", "FISAPT_MEM_SAFETY_FACTOR", "FISAPT_PLOT_FILEPATH", "INTS_TOLERANCE", "LOCAL_CONVERGENCE", "LOCAL_IBO_CONDITION", "LOCAL_IBO_POWER", "LOCAL_IBO_STARS", "LOCAL_IBO_STARS_COMPLETENESS", "LOCAL_IBO_USE_STARS", "LOCAL_MAXITER", "LOCAL_USE_GHOSTS", "MAXITER", "MINAO_BASIS", "SSAPT0_SCALE", "ACTIVE_NAT_ORBS", "BRUECKNER_MAXITER", "CC_SCALE_OS", "CC_SCALE_SS", "CC_TIMINGS", "CEPA_LEVEL", "CEPA_NO_SINGLES", "CHOLESKY_TOLERANCE", "COMPUTE_MP4_TRIPLES", "COMPUTE_TRIPLES", "DF_BASIS_CC", "DFCC", "DIIS_MAX_VECS", "DIPMOM", "E_CONVERGENCE", "MAXITER", "MP2_SCALE_OS", "MP2_SCALE_SS", "NAT_ORBS", "OCC_PERCENTAGE", "OCC_TOLERANCE", "R_CONVERGENCE", "RUN_CCSD", "RUN_CEPA", "RUN_MP2", "RUN_MP3", "RUN_MP4", "SCS_CCSD", "SCS_CEPA", "SCS_MP2", "TRIPLES_LOW_MEMORY", "USE_DF_INTS", "GDMA_LIMIT", "GDMA_MULTIPOLE_UNITS", "GDMA_ORIGIN", "GDMA_RADIUS", "GDMA_SWITCH", "ACTIVE", "BASIS_RELATIVISTIC", "BENCH", "BRIANQC_ENABLE", "CC_TYPE", "CI_TYPE", "CUBEPROP_BASIS_FUNCTIONS", "CUBEPROP_FILEPATH", "CUBEPROP_ISOCONTOUR_THRESHOLD", "CUBEPROP_ORBITALS", "CUBEPROP_TASKS", "CUBIC_BASIS_TOLERANCE", "CUBIC_BLOCK_MAX_POINTS", "CUBIC_GRID_OVERAGE", "CUBIC_GRID_SPACING", "DDX", "DEBUG", "DERTYPE", "DF_BASIS_CC", "DIE_IF_NOT_CONVERGED", "DKH_ORDER", "DOCC", "EXTERNAL_POTENTIAL_SYMMETRY", "FREEZE_CORE", "FREEZE_CORE_POLICY", "FROZEN_DOCC", "FROZEN_UOCC", "INTEGRAL_PACKAGE", "LITERAL_CFOUR", "LS_THC_BASIS_TOLERANCE", "LS_THC_DF", "LS_THC_PRUNING_SCHEME", "LS_THC_RADIAL_POINTS", "LS_THC_S_EPSILON", "LS_THC_SPHERICAL_POINTS", "LS_THC_WEIGHTS_TOLERANCE", "MAT_NUM_COLUMN_PRINT", "MAX_RADIAL_MOMENT", "MBIS_D_CONVERGENCE", "MBIS_MAXITER", "MBIS_PRUNING_SCHEME", "MBIS_RADIAL_POINTS", "MBIS_SPHERICAL_POINTS", "MOLDEN_WITH_VIRTUAL", "MP2_TYPE", "MP_TYPE", "NUM_FROZEN_DOCC", "NUM_FROZEN_UOCC", "PARENT_SYMMETRY", "PCM", "PE", "PRINT", "PRINT_NOONS", "PROPERTIES", "PROPERTIES_ORIGIN", "PUREAM", "QC_MODULE", "RAS1", "RAS2", "RAS3", "RAS4", "RELATIVISTIC", "RESTRICTED_DOCC", "RESTRICTED_UOCC", "SCF_TYPE", "SCREENING", "SOCC", "WFN", "WRITER_FILE_LABEL", "CANONICALIZE_ACTIVE_FAVG", "CANONICALIZE_INACTIVE_FAVG", "CI_DIIS", "D_CONVERGENCE", "DIIS", "DIIS_MAX_VECS", "DOCC", "E_CONVERGENCE", "FAVG", "FAVG_START", "FOLLOW_ROOT", "FORCE_TWOCON", "INTERNAL_ROTATIONS", "LEVEL_SHIFT", "MAXITER", "MO_READ", "REFERENCE", "ROTATE_MO_ANGLE", "ROTATE_MO_IRREP", "ROTATE_MO_P", "ROTATE_MO_Q", "SOCC", "TURN_ON_ACTV", "WFN_SYM", "BASIS", "OMEGA_ERF", "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", "E_CONVERGENCE", "INTS_TOLERANCE", "MRCC_LEVEL", "MRCC_METHOD", "MRCC_NUM_DOUBLET_ROOTS", "MRCC_NUM_SINGLET_ROOTS", "MRCC_NUM_TRIPLET_ROOTS", "MRCC_OMP_NUM_THREADS", "MRCC_RESTART", "CACHELEVEL", "CC_MAXITER", "CCL_ENERGY", "CEPA_OS_SCALE", "CEPA_SOS_SCALE", "CEPA_SS_SCALE", "CEPA_TYPE", "CUTOFF", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DO_DIIS", "DO_LEVEL_SHIFT", "DO_SCS", "DO_SOS", "E3_SCALE", "E_CONVERGENCE", "EA_POLES", "EKT_EA", "EKT_IP", "EP_EA_POLES", "EP_IP_POLES", "EP_MAXITER", "IP_POLES", "LEVEL_SHIFT", "MAX_MOGRAD_CONVERGENCE", "MO_MAXITER", "MO_READ", "MO_STEP_MAX", "MO_WRITE", "MOGRAD_DAMPING", "MP2_OS_SCALE", "MP2_SOS_SCALE", "MP2_SOS_SCALE2", "MP2_SS_SCALE", "NAT_ORBS", "OCC_ORBS_PRINT", "OEPROP", "OPT_METHOD", "ORB_OPT", "ORB_RESP_SOLVER", "ORTH_TYPE", "OS_SCALE", "PCG_BETA_TYPE", "PCG_CONVERGENCE", "PCG_MAXITER", "R_CONVERGENCE", "RELAXED", "REMP_A", "RMS_MOGRAD_CONVERGENCE", "SCS_TYPE", "SOS_TYPE", "SPIN_SCALE_TYPE", "SS_SCALE", "SYMMETRIZE", "TPDM_ABCD_TYPE", "WFN_TYPE", "ADD_AUXILIARY_BONDS", "AUXILIARY_BOND_FACTOR", "CART_HESS_READ", "CARTESIAN_SYM_TOLERANCE", "CONSECUTIVE_BACKSTEPS", "COVALENT_CONNECT", "CUSTOM_COORDS", "DYNAMIC_LEVEL", "ENSURE_BT_CONVERGENCE", "EXT_FORCE_BEND", "EXT_FORCE_CARTESIAN", "EXT_FORCE_DIHEDRAL", "EXT_FORCE_DISTANCE", "EXT_FORCE_OOFP", "FLEXIBLE_G_CONVERGENCE", "FRAG_MODE", "FRAG_REF_ATOMS", "FREEZE_ALL_DIHEDRALS", "FREEZE_INTERFRAG", "FREEZE_INTRAFRAG", "FROZEN_BEND", "FROZEN_CARTESIAN", "FROZEN_DIHEDRAL", "FROZEN_DISTANCE", "FROZEN_OOFP", "FULL_HESS_EVERY", "G_CONVERGENCE", "GEOM_MAXITER", "H_BOND_CONNECT", "H_GUESS_EVERY", "H_UPDATE_DEN_TOL", "HESS_UPDATE", "HESS_UPDATE_LIMIT", "HESS_UPDATE_LIMIT_MAX", "HESS_UPDATE_LIMIT_SCALE", "HESS_UPDATE_USE_LAST", "INTCOS_GENERATE_EXIT", "INTERFRAG_COLLINEAR_TOL", "INTERFRAG_COORDS", "INTERFRAG_DIST_INV", "INTERFRAG_HESS", "INTERFRAG_MODE", "INTERFRAG_STEP_LIMIT", "INTERFRAGMENT_CONNECT", "INTRAFRAG_HESS", "INTRAFRAG_STEP_LIMIT", "INTRAFRAG_STEP_LIMIT_MAX", "INTRAFRAG_STEP_LIMIT_MIN", "IRC_DIRECTION", "IRC_POINTS", "IRC_STEP_SIZE", "MAX_DISP_G_CONVERGENCE", "MAX_ENERGY_G_CONVERGENCE", "MAX_FORCE_G_CONVERGENCE", "OPT_COORDINATES", "OPT_RESTART", "OPT_TYPE", "PRINT_OPT_PARAMS", "PRINT_TRAJECTORY_XYZ_FILE", "RANGED_BEND", "RANGED_DIHEDRAL", "RANGED_DISTANCE", "RANGED_OOFP", "RFO_FOLLOW_ROOT", "RFO_NORMALIZATION_MAX", "RFO_ROOT", "RMS_DISP_G_CONVERGENCE", "RMS_FORCE_G_CONVERGENCE", "RSRFO_ALPHA_MAX", "SAVE_OPTIMIZATION", "STEP_TYPE", "TEST_B", "TEST_DERIVATIVE_B", "UNFREEZE_DIHEDRALS", "WRITE_OPT_HISTORY", "WRITE_OPT_RESULT", "WRITE_TRAJECTORY", "PCM_CC_TYPE", "PCM_SCF_TYPE", "PCMSOLVER_PARSED_FNAME", "BORDER", "BORDER_N_REDIST", "BORDER_REDIST_ORDER", "BORDER_REDIST_POL", "BORDER_RMIN", "BORDER_RMIN_UNIT", "BORDER_TYPE", "DAMP_INDUCED", "DAMP_MULTIPOLE", "DAMPING_FACTOR_INDUCED", "DAMPING_FACTOR_MULTIPOLE", "INDUCED_CONVERGENCE", "ISOTROPIC_POL", "MAXITER", "PE_ECP", "POTFILE", "SUMMATION_FIELDS", "TREE_EXPANSION_ORDER", "TREE_THETA", "CC_NUM_THREADS", "CORR_ANSATZ", "CORR_CCSD_T", "CORR_CHARGE", "CORR_MULTP", "CORR_WFN", "COUPLING", "COUPLING_TERMS", "DAMPING_PERCENTAGE", "DIAGONAL_CCSD_T", "DIAGONALIZE_HEFF", "DIIS_MAX_VECS", "DIIS_START", "E_CONVERGENCE", "FAVG_CCSD_T", "FOLLOW_ROOT", "HEFF4", "HEFF_PRINT", "LOCK_SINGLET", "MAXITER", "MP2_CCSD_METHOD", "MP2_GUESS", "NO_SINGLES", "OFFDIAGONAL_CCSD_T", "PERTURB_CBS", "PERTURB_CBS_COUPLING", "PT_ENERGY", "R_CONVERGENCE", "SMALL_CUTOFF", "TIKHONOW_MAX", "TIKHONOW_OMEGA", "TIKHONOW_TRIPLES", "TRIPLES_ALGORITHM", "TRIPLES_DIIS", "USE_SPIN_SYM", "USE_SPIN_SYMMETRY", "WFN_SYM", "ZERO_INTERNAL_AMPS", "AIO_CPHF", "AIO_DF_INTS", "BASIS", "CCD_E_CONVERGENCE", "CCD_MAXITER", "CCD_T_CONVERGENCE", "COUPLED_INDUCTION", "CPHF_R_CONVERGENCE", "DENOMINATOR_ALGORITHM", "DENOMINATOR_DELTA", "DF_BASIS_ELST", "DF_BASIS_SAPT", "DO_CCD_DISP", "DO_DISP_EXCH_SINF", "DO_IND30_EXCH_SINF", "DO_IND_EXCH_SINF", "DO_MBPT_DISP", "DO_THIRD_ORDER", "EXCH_SCALE_ALPHA", "FREEZE_CORE", "INTS_TOLERANCE", "MAX_CCD_DIISVECS", "MAXITER", "MIN_CCD_DIISVECS", "NAT_ORBS_T2", "NAT_ORBS_T3", "NAT_ORBS_V4", "OCC_TOLERANCE", "PRINT", "SAPT0_E10", "SAPT0_E20DISP", "SAPT0_E20IND", "SAPT_DFT_DO_DHF", "SAPT_DFT_DO_HYBRID", "SAPT_DFT_EXCH_DISP_FIXED_SCALE", "SAPT_DFT_EXCH_DISP_SCALE_SCHEME", "SAPT_DFT_FUNCTIONAL", "SAPT_DFT_GRAC_DETERMINATION", "SAPT_DFT_GRAC_SHIFT_A", "SAPT_DFT_GRAC_SHIFT_B", "SAPT_DFT_MP2_DISP_ALG", "SAPT_FDDS_DISP_LEG_LAMBDA", "SAPT_FDDS_DISP_NUM_POINTS", "SAPT_FDDS_V2_RHO_CUTOFF", "SAPT_LEVEL", "SAPT_MEM_CHECK", "SAPT_MEM_FACTOR", "SAPT_MEM_SAFETY", "SAPT_QUIET", "BASIS", "BASIS_GUESS", "CHOLESKY_TOLERANCE", "COSX_BASIS_TOLERANCE", "COSX_DENSITY_TOLERANCE", "COSX_INTS_TOLERANCE", "COSX_MAXITER_FINAL", "COSX_OVERLAP_FITTING", "COSX_PRUNING_SCHEME", "COSX_RADIAL_POINTS_FINAL", "COSX_RADIAL_POINTS_INITIAL", "COSX_SPHERICAL_POINTS_FINAL", "COSX_SPHERICAL_POINTS_INITIAL", "D_CONVERGENCE", "DAMPING_CONVERGENCE", "DAMPING_PERCENTAGE", "DF_BASIS_GUESS", "DF_BASIS_SAD", "DF_BASIS_SCF", "DF_BUMP_R0", "DF_BUMP_R1", "DF_DOMAINS", "DF_FITTING_CONDITION", "DF_INTS_IO", "DF_INTS_NUM_THREADS", "DF_METRIC", "DF_SCF_GUESS", "DF_THETA", "DFT_ALPHA", "DFT_ALPHA_C", "DFT_BASIS_TOLERANCE", "DFT_BLOCK_MAX_POINTS", "DFT_BLOCK_MAX_RADIUS", "DFT_BLOCK_MIN_POINTS", "DFT_BLOCK_SCHEME", "DFT_BS_RADIUS_ALPHA", "DFT_DENSITY_TOLERANCE", "DFT_DISPERSION_PARAMETERS", "DFT_GRAC_ALPHA", "DFT_GRAC_BETA", "DFT_GRAC_C_FUNC", "DFT_GRAC_SHIFT", "DFT_GRAC_X_FUNC", "DFT_GRID_NAME", "DFT_NUCLEAR_SCHEME", "DFT_OMEGA", "DFT_OMEGA_C", "DFT_PRUNING_ALPHA", "DFT_PRUNING_SCHEME", "DFT_RADIAL_POINTS", "DFT_RADIAL_SCHEME", "DFT_REMOVE_DISTANT_POINTS", "DFT_SPHERICAL_POINTS", "DFT_SPHERICAL_SCHEME", "DFT_V2_RHO_CUTOFF", "DFT_VV10_B", "DFT_VV10_C", "DFT_VV10_POSTSCF", "DFT_VV10_RADIAL_POINTS", "DFT_VV10_RHO_CUTOFF", "DFT_VV10_SPHERICAL_POINTS", "DFT_WEIGHTS_TOLERANCE", "DIIS", "DIIS_MAX_VECS", "DIIS_MIN_VECS", "DIIS_RMS_ERROR", "DIIS_START", "DISTRIBUTED_MATRIX", "E_CONVERGENCE", "EXTERN", "FAIL_ON_MAXITER", "FOLLOW_STEP_INCREMENT", "FOLLOW_STEP_SCALE", "FRAC_DIIS", "FRAC_LOAD", "FRAC_OCC", "FRAC_RENORMALIZE", "FRAC_START", "FRAC_VAL", "GUESS", "GUESS_MIX", "GUESS_PERSIST", "INCFOCK", "INCFOCK_CONVERGENCE", "INCFOCK_FULL_FOCK_EVERY", "INTS_TOLERANCE", "LEVEL_SHIFT", "LEVEL_SHIFT_CUTOFF", "LINK_INTS_TOLERANCE", "LOCAL_CONVERGENCE", "LOCAL_MAXITER", "MAX_ATTEMPTS", "MAX_MEM_BUF", "MAXITER", "MOLDEN_WRITE", "MOM_OCC", "MOM_START", "MOM_VIR", "NL_DISPERSION_PARAMETERS", "ONEPOT_GRID_READ", "ORBITALS_WRITE", "PARALLEL", "PERTURB_DIPOLE", "PERTURB_H", "PERTURB_MAGNITUDE", "PERTURB_WITH", "PHI_POINTS", "PK_ALL_NONSYM", "PK_MAX_BUCKETS", "PRINT_BASIS", "PRINT_MOS", "PROCESS_GRID", "QCHF", "R_POINTS", "RADIUS", "REFERENCE", "S_CHOLESKY_TOLERANCE", "S_ORTHOGONALIZATION", "S_TOLERANCE", "SAD_CHOL_TOLERANCE", "SAD_D_CONVERGENCE", "SAD_E_CONVERGENCE", "SAD_FRAC_OCC", "SAD_MAXITER", "SAD_PRINT", "SAD_SCF_TYPE", "SAD_SPIN_AVERAGE", "SAPGAU_BASIS", "SAPT", "SAVE_JK", "SAVE_UHF_NOS", "SCF_INITIAL_ACCELERATOR", "SCF_INITIAL_FINISH_DIIS_TRANSITION", "SCF_INITIAL_START_DIIS_TRANSITION", "SCF_MEM_SAFETY_FACTOR", "SCF_PROPERTIES", "SCF_SUBTYPE", "SNLINK_BASIS_TOLERANCE", "SNLINK_DENSITY_TOLERANCE", "SNLINK_FORCE_CARTESIAN", "SNLINK_GPU_MEM", "SNLINK_GRID_BATCH_SIZE", "SNLINK_INTEGRATOR_KERNEL", "SNLINK_INTS_TOLERANCE", "SNLINK_LOAD_BALANCER_KERNEL", "SNLINK_LWD_KERNEL", "SNLINK_MOL_WEIGHTS_KERNEL", "SNLINK_PRUNING_SCHEME", "SNLINK_RADIAL_POINTS", "SNLINK_RADIAL_SCHEME", "SNLINK_REDUCTION_KERNEL", "SNLINK_SPHERICAL_POINTS", "SNLINK_USE_DEBUG_GRID", "SNLINK_USE_GPU", "SOLVER_CONVERGENCE", "SOLVER_MAXITER", "SOLVER_N_GUESS", 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"DFTD4", "DKH", "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 & Run FAQ", "Obtaining PSI4", "Compiling and Installing from Source", "Capabilities and Alternate Implementations", "Complete Basis Set", "<no title>", "CC: Coupled Cluster Theory", "Interface to CFOUR by J. Stanton & J. Gauss", "<no title>", "<no title>", "Interface to CheMPS2 by S. Wouters", "Code style conventions", "Conda Binary Distribution", "Interface to CPPE by M. Scheurer", "Generation of Cube Files \u2014 cubeprop()", "Customization: Adding Simple Extensions", "Database \u2014 database()", "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 PSI4 Users\u2019 and Programmers\u2019 Manual", "Interface to LibECPInt by R. Shaw", "Single-Point Energy \u2014 energy()", "Installation and Runtime Configuration", "External API Objects", "Interface to programs through FCHK files \u2014 fchk()", "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 frequency() and hessian()", "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 gdma()", "PSI Variables by Alpha", "PSI4: Open-Source Quantum Chemistry", "A PSI4 Tutorial", "Function Intercalls", "Interfaces: Enhancing PSI4 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 molden()", "Interface to MRCC by M. K\u00e1llay", "<no title>", "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 oeprop()", "Geometry Optimization \u2014 optimize() and gradient()", "LibOptions: globals, locals, has_changed and all that", "Geometry Optimization", "Interface to PCMSolver by R. Di Remigio", "PEP1: Proposing PsiPEP for PSI4", "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 PSI4", "Community Code of Conduct", "Programming with the Core Libraries", "Debugging and Profiling", "Programmers FAQ", "Integrating New Features into PSI4", "Where to Get Help", "Integrals in PSI4", "Introduction to Programming in PSI4", "Adding New Code to PSI4", "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", "PSI4 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 PSI4", "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 PSI4 as an Executable"], "titleterms": {"": [884, 1210, 1735, 1738, 1746, 1759, 1774, 1785, 1837], "0": 1821, "1": [1733, 1770, 1838], "2": 1788, "2nd": 1756, "3": 1788, "3rc1": 1788, "4": [1694, 1695, 1696, 1697, 1699, 1700, 1701, 1702, 1706, 1707, 1708, 1731, 1732, 1733, 1735, 1736, 1737, 1738, 1739, 1742, 1743, 1746, 1748, 1758, 1764, 1777, 1778, 1780, 1781, 1797, 1799, 1802, 1804, 1810, 1814, 1815, 1816, 1817, 1818, 1819, 1824, 1825, 1827, 1830, 1833, 1838, 1844], "8": 1788, "82": [1694, 1695, 1696, 1697, 1699, 1700, 1701, 1702, 1706, 1707, 1708, 1731, 1732, 1733, 1735, 1736, 1737, 1739, 1742, 1743, 1746, 1748, 1758, 1764, 1777, 1778, 1780, 1781, 1797, 1799, 1802, 1804, 1810, 1814, 1815, 1816, 1817, 1818, 1819, 1824, 1825, 1827, 1830, 1833, 1838, 1844], "9": 1738, "A": [1754, 1762, 1770, 1773, 1775, 1778, 1784, 1805, 1807, 1829, 1836, 1837], "And": 1805, "For": 1805, "In": 1730, "NO": 1837, "No": 1738, "On": [1738, 1785, 1788], "One": [1799, 1817], "Ons": 1785, "The": [1764, 1817, 1825, 1837], "_py_falsestruct": 1738, "a24": [1692, 1752], "a24alt": [1692, 1752], "a_ras3_max": [782, 1210], "ab": 0, "abcd": [428, 465, 512, 535, 1199, 1200, 1202, 1203], "absorpt": 1841, "access": [1771, 1772, 1798, 1817], "acen": [1692, 1752], "activ": [281, 1102, 1221], "active_nat_orb": [1065, 1219], "actual": 1738, "ad": [2, 1751, 1770, 1785, 1809, 1819], "adapt": [1781, 1837], "adc": [0, 1197, 1668, 1781], "adcc": [0, 1], "add": [1738, 1785, 1824], "add_auxiliary_bond": [1226, 1298], "addit": 1770, "address": 1817, "advanc": [1757, 1770, 1771, 1798, 1833, 1837], "after": 1738, "aio_cphf": [1230, 1435, 1837], "aio_df_int": [1230, 1436, 1837], "aka": 400, "algebra": [1781, 1810], "algorithm": [726, 1208, 1210, 1226, 1231, 1739, 1742, 1753, 1756, 1757, 1771, 1781, 1798, 1817, 1838], "alia": 1834, "alias": 1740, "all": [1758, 1787, 1801], "all_cas": 330, "allow": 1799, "alpha": [1704, 1776], "altern": [1210, 1739], "an": [1748, 1785, 1786, 1832, 1844], "ana": 1748, "anaconda": 1738, "analysi": [1770, 1772, 1775, 1828, 1838, 1843, 1844], "analyt": [1739, 1742, 1753, 1756, 1757, 1771, 1781, 1798], "analyz": [429, 536, 1199, 1203], "angular": 1738, "angularmomentumint": 4, "annot": 1786, "annual": 1788, "anticip": 1788, "ao": 1810, "ao_basi": [411, 430, 513, 557, 727, 1198, 1199, 1202, 1204, 1208], "aoshellcombinationsiter": 3, "api": [1740, 1768, 1772, 1794, 1827], "appendic": 400, "appli": 1747, "approach": 1808, "approv": 1738, "approxim": [1771, 1837], "ar": 1738, "arbitrari": 1755, "arrai": 1797, "array_to_matrix": 331, "array_vari": [151, 152], "ascii": 1786, "assembl": 1788, "atom": 1833, "atomiccomput": 265, "author": 1788, "auto": 1821, "auxiliari": [1694, 1708, 1732], "auxiliary_bond_factor": [1226, 1299], "avail": [0, 1695, 1696, 1697, 1699, 1700, 1701, 1702, 1707, 1731, 1733, 1738, 1752, 1758, 1781, 1802, 1817, 1838], "avg_stat": [783, 1210], "avg_weight": [784, 1210], "avoid": 1824, "b": [1762, 1839], "b_ras3_max": [785, 1210], "bakerjcc93": [1692, 1752], "bakerjcc96": [1692, 1752], "banner": [282, 332], "base": [1754, 1763, 1810], "basi": [400, 898, 1195, 1212, 1223, 1230, 1231, 1437, 1484, 1694, 1707, 1730, 1731, 1732, 1733, 1738, 1740, 1771, 1794, 1799, 1832, 1836, 1837], "basic": [1692, 1742, 1752, 1755, 1771, 1789, 1797, 1798, 1799, 1802, 1828, 1837, 1844], "basis_guess": [1231, 1485], "basis_help": [283, 333], "basis_relativist": [1103, 1221, 1836], "basisext": 6, "basisfunct": 7, "basisset": 8, "bbi": [1692, 1752], "bccd_maxit": [431, 1199], "be_quiet": 153, "befor": 1788, "bench": [1104, 1221], "bench12": [1692, 1752], "benchmark_blas1": 154, "benchmark_blas2": 155, "benchmark_blas3": 156, "benchmark_disk": 157, "benchmark_integr": 158, "benchmark_math": 159, "bendazzoli": [786, 1210], "bibliographi": 1734, 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"cc_scale_o": [1067, 1219, 1771], "cc_scale_ss": [1068, 1219, 1771], "cc_ss_scale": [437, 1199], "cc_time": [1069, 1219, 1771], "cc_type": [1106, 1221, 1739, 1742, 1756, 1757, 1771, 1781, 1798], "cc_update_ep": [799, 1210], "cc_val_ex_level": [800, 1210], "cc_variat": [801, 1210], "cc_vecs_read": [802, 1210], "cc_vecs_writ": [803, 1210], "ccd_e_converg": [1230, 1438], "ccd_maxit": [1230, 1439], "ccd_t_converg": [1230, 1440], "ccdensiti": [160, 1198], "ccenergi": [161, 1199, 1669, 1742], "cceom": [162, 1200], "cchbar": [163, 1201], "ccl_energi": [1225, 1244], "cclambda": [164, 1202], "cclr": 1742, "ccrespons": [165, 1203], "ccsd": 1771, "cctransort": [166, 1204], "cctripl": [167, 1205], "ccwavefunct": 11, "cdsalc": 15, "cdsalclist": 16, "center": 1837, "cepa": 1771, "cepa_level": [1070, 1219, 1771], "cepa_no_singl": [1071, 1219, 1771], "cepa_os_scal": [1225, 1245], "cepa_sos_scal": [1225, 1246], "cepa_ss_scal": [1225, 1247], "cepa_typ": [1225, 1248], "cfour": [1206, 1670, 1711, 1743], 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"cfour_orbit": [664, 1206], "cfour_pert_orb": [665, 1206], "cfour_point": [666, 1206], "cfour_print": [667, 1206], "cfour_prop": [669, 1206], "cfour_prop_integr": [668, 1206], "cfour_qrhf_gener": [670, 1206], "cfour_qrhf_orbit": [671, 1206], "cfour_qrhfgu": [672, 1206], "cfour_raman_int": [673, 1206], "cfour_raman_orb": [674, 1206], "cfour_rdo": [675, 1206], "cfour_refer": [676, 1206], "cfour_relativist": [677, 1206], "cfour_relax_den": [678, 1206], "cfour_res_raman": [679, 1206], "cfour_restart_cc": [680, 1206], "cfour_rot_evec": [681, 1206], "cfour_save_int": [682, 1206], "cfour_scale_on": [683, 1206], "cfour_scf_conv": [684, 1206], "cfour_scf_damp": [685, 1206], "cfour_scf_expord": [686, 1206], "cfour_scf_expstart": [687, 1206], "cfour_scf_extrapol": [688, 1206], "cfour_scf_maxcyc": [689, 1206], "cfour_sd_field": [690, 1206], "cfour_spher": [691, 1206], "cfour_spin_flip": [692, 1206], "cfour_spin_orbit": [693, 1206], "cfour_spin_sc": [694, 1206], "cfour_spinrot": [695, 1206], "cfour_subgroup": [696, 1206], "cfour_sym_check": [697, 1206], "cfour_symmetri": [698, 1206], "cfour_t3_extrapol": [699, 1206], "cfour_tamp_sum": [700, 1206], "cfour_thermochemistri": [701, 1206], "cfour_trans_inv": [702, 1206], "cfour_treat_pert": [703, 1206], "cfour_uij_threshold": [704, 1206], "cfour_unit": [705, 1206], "cfour_update_hessian": [706, 1206], "cfour_vibr": [707, 1206], "cfour_vtran": [708, 1206], "cfour_xfield": [709, 1206], "cfour_xform_tol": [710, 1206], "cfour_yfield": [711, 1206], "cfour_zfield": [712, 1206], "cg_solver": 335, "chang": [1788, 1802, 1817], "channel": 1788, "charact": 1786, "charactert": 17, "charg": [1770, 1837], "chemistri": 1777, "chemps2": [1712, 1746], "choleski": [915, 1213], "cholesky_toler": [916, 1072, 1213, 1219, 1231, 1486, 1771], "choos": 1738, "ci": [1755, 1781, 1805], "ci_dii": [1173, 1222], "ci_file_start": [804, 1210], "ci_maxit": [805, 1210, 1755], "ci_num_thread": [806, 1210], "ci_typ": [1107, 1221], "ciblks_print": [807, 1210], 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1759, 1781, 1794, 1828, 1844], "correlationfactor": 19, "correlationt": 20, "cosx": [1231, 1838], "cosx_basis_toler": [1231, 1487], "cosx_density_toler": [1231, 1488], "cosx_ints_toler": [1231, 1489], "cosx_maxiter_fin": [1231, 1490], "cosx_overlap_fit": [1231, 1491], "cosx_pruning_schem": [1231, 1492], "cosx_radial_points_fin": [1231, 1493], "cosx_radial_points_initi": [1231, 1494], "cosx_spherical_points_fin": [1231, 1495], "cosx_spherical_points_initi": [1231, 1496], "coulomb": 1838, "counter": 1788, "counterpois": [1828, 1844], "coupl": [1210, 1229, 1403, 1742, 1755, 1771, 1781, 1798], "coupled_induct": [1230, 1441, 1837], "coupling_term": [1229, 1404], "coval": 1833, "covalent_connect": [1226, 1303], "cphf": 1207, "cphf_mem_safety_factor": [714, 1207], "cphf_r_converg": [1029, 1218, 1230, 1442, 1837], "cphf_task": [715, 1207], "cpp": 1802, "cppe": 1749, "crai": 1738, "creat": [1786, 1808, 1835], "create_plugin": 290, "criteria": [1802, 1838], "ctest": [2, 1738], "cube": [1750, 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