Index

Symbols

(T)CORRECTIONENERGY -a, --append psi4 command line option -h, --help psi4 command line option -i <filename>, --input <filename> psi4 command line option -k, --skip-preprocessor psi4 command line option -l <name>, --psidatadir <name> psi4 command line option -m, --messy psi4 command line option

-n <threads>, --nthread <threads> psi4 command line option -o <filename>, --output <filename> psi4 command line option -p <prefix>, --prefix <prefix> psi4 command line option -s <name>, --scratch <name> psi4 command line option -v, --verbose psi4 command line option -V, --version psi4 command line option :pair: plugin v2rdm_casscf

_

_get_default_xtpl() in module psi4.driver.driver_cbs

_to_array() in module psi4.driver.p4util.numpy_helper

A

A-(T)CORRECTIONENERGY A-CCSD(T)CORRELATIONENERGY A-CCSD(T)TOTALENERGY a1() psi4.core.Dispersion method, [1], [2] a2() psi4.core.Dispersion method, [1], [2] A24 module, [1] A24alt module, [1] A_RAS3_MAX (DETCI) AAA(T)CORRECTIONENERGY AAB(T)CORRECTIONENERGY Ab initio Polarization Propagator ABB(T)CORRECTIONENERGY ABCD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) Absent psi4.core.FragmentType attribute, [1], [2] absmax() psi4.core.Matrix method, [1], [2] absolute_to_relative() psi4.driver.Table method, [1] accumulate_product() psi4.core.Matrix method, [1], [2] ACENES module, [1] ACPFCORRELATIONENERGY ACPFDIPOLEX ACPFDIPOLEY ACPFDIPOLEZ ACPFQUADRUPOLEXX ACPFQUADRUPOLEXY ACPFQUADRUPOLEXZ ACPFQUADRUPOLEYY ACPFQUADRUPOLEYZ ACPFQUADRUPOLEZZ ACPFTOTALENERGY activate() in module psi4.driver activate_all_fragments() psi4.core.Molecule method, [1], [2] ACTIVE (GLOBALS) ACTIVE_NAT_ORBS (FNOCC) ADC theory adc() in module psi4.core, [1] add() psi4.core.Matrix method, [1], [2] psi4.core.OEProp method, [1], [2] add_and_orthogonalize_row() psi4.core.Matrix method, [1], [2] add_array() psi4.core.Options method, [1], [2] add_atom() psi4.core.Molecule method, [1], [2] ADD_AUXILIARY_BONDS (OPTKING) add_bool() psi4.core.Options method, [1], [2] add_c_functional() psi4.core.SuperFunctional method, [1], [2] add_int() psi4.core.Options method, [1], [2] add_space() psi4.core.DFHelper method, [1], [2] add_str() psi4.core.Options method, [1], [2] add_str_i() psi4.core.Options method, [1], [2] add_transformation() psi4.core.DFHelper method, [1], [2] add_x_functional() psi4.core.SuperFunctional method, [1], [2] addBasis() psi4.core.ExternalPotential method, [1], [2] addCharge() psi4.core.ExternalPotential method, [1], [2] addChargeAngstrom() psi4.driver.QMMM method, [1] addChargeBohr() psi4.driver.QMMM method, [1] addDiffuse() psi4.driver.QMMM method, [1] adding new EFP basis set database() method alias AEL (CCDENSITY) aIndex() psi4.core.MOSpace method, [1], [2] AIO_CPHF (SAPT) AIO_DF_INTS (SAPT) ALGORITHM (DCFT) all() psi4.core.MOSpace method, [1], [2] allen_focal_point() in module psi4.driver.aliases allocate() psi4.core.SuperFunctional method, [1], [2] Alpha psi4.core.IntegralTransform.SpinType attribute, [1] alpha() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] alpha_corr_to_pitzer() psi4.core.IntegralTransform method, [1], [2] alpha_orbital_space() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] am psi4.core.GaussianShell attribute, [1], [2] AMCHAR psi4.core.GaussianShell attribute, [1], [2] amchar psi4.core.GaussianShell attribute, [1], [2] ANALYZE (CCENERGY) (CCRESPONSE) ancestor() in module psi4.driver Angstrom psi4.core.GeometryUnits attribute, [1], [2] AngularMomentumInt class in psi4.core, [1] anharmonicity() setting keywords anharmonicity() in module psi4.driver.diatomic ansatz() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UKSFunctions method, [1] ao_3coverlap() psi4.core.MintsHelper method, [1], [2] ao_angular_momentum() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] AO_BASIS (CCDENSITY) (CCENERGY) (CCLAMBDA) (CCTRANSORT) (DCFT) ao_dipole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_dkh() psi4.core.MintsHelper method, [1], [2] ao_ecp() psi4.core.MintsHelper method, [1], [2] ao_efp_multipole_potential() psi4.core.MintsHelper method, [1], [2] ao_erf_eri() psi4.core.MintsHelper method, [1], [2] ao_eri() psi4.core.MintsHelper method, [1], [2] ao_eri_shell() psi4.core.MintsHelper method, [1], [2] ao_f12() psi4.core.MintsHelper method, [1], [2] ao_f12_double_commutator() psi4.core.MintsHelper method, [1], [2] ao_f12_scaled() psi4.core.MintsHelper method, [1], [2] ao_f12_squared() psi4.core.MintsHelper method, [1], [2] ao_f12g12() psi4.core.MintsHelper method, [1], [2]

ao_kinetic() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_multipoles() psi4.core.IntegralFactory method, [1], [2] ao_nabla() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_oei_deriv1() psi4.core.MintsHelper method, [1], [2] ao_oei_deriv2() psi4.core.MintsHelper method, [1], [2] ao_overlap() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_potential() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_pseudospectral() psi4.core.IntegralFactory method, [1], [2] ao_pvp() psi4.core.MintsHelper method, [1], [2] ao_quadrupole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ao_tei_deriv1() psi4.core.MintsHelper method, [1], [2] ao_tei_deriv2() psi4.core.MintsHelper method, [1], [2] ao_to_shell() psi4.core.BasisSet method, [1], [2] ao_traceless_quadrupole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] aOrbs() psi4.core.MOSpace method, [1], [2] AOShellCombinationsIterator class in psi4.core, [1] aotoso() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.PetiteList method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] append() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] apply_denominator() psi4.core.Matrix method, [1], [2] approx_solve() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] AQCCCORRELATIONENERGY AQCCDIPOLEX AQCCDIPOLEY AQCCDIPOLEZ AQCCQUADRUPOLEXX AQCCQUADRUPOLEXY AQCCQUADRUPOLEXZ AQCCQUADRUPOLEYY AQCCQUADRUPOLEYZ AQCCQUADRUPOLEZZ AQCCTOTALENERGY arbitrary-order coupled-cluster theory CI arbitrary-order perturbation theory CI architectures args psi4.driver.ConvergenceError attribute psi4.driver.CSXError attribute psi4.driver.Dftd3Error attribute psi4.driver.ManagedMethodError attribute psi4.driver.OptimizationConvergenceError attribute psi4.driver.ParsingError attribute psi4.driver.PastureRequiredError attribute psi4.driver.PsiException attribute psi4.driver.PsiImportError attribute psi4.driver.SCFConvergenceError attribute psi4.driver.TestComparisonError attribute psi4.driver.ValidationError attribute array_interface() psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] array_to_matrix() in module psi4.driver.p4util.numpy_helper array_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] array_variables() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] arrays() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Ascending psi4.core.DiagonalizeOrder attribute, [1], [2] atom psi4.core.SalcComponent attribute, [1], [2] atom_at_position() psi4.core.Molecule method, [1], [2] atomic_point_charges() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] attempt_number_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] aux_overlap() psi4.core.FDDS_Dispersion method, [1], [2] AUXILIARY_BOND_FACTOR (OPTKING) AVG_STATES (DETCI) AVG_WEIGHTS (DETCI) axpy() psi4.core.CIVector method, [1], [2] psi4.core.Matrix method, [1], [2]

B

B787() psi4.core.Molecule method, [1], [2] B_RAS3_MAX (DETCI) back_transform() psi4.core.Matrix method, [1], [2] backtransform_density() psi4.core.IntegralTransform method, [1], [2] backtransform_tpdm_restricted() psi4.core.IntegralTransform method, [1], [2] backtransform_tpdm_unrestricted() psi4.core.IntegralTransform method, [1], [2] BAKERJCC93 module, [1] BAKERJCC96 module, [1] Balk psi4.core.PsiReturnType attribute, [1], [2] banner() in module psi4.driver BASIC module, [1] BASIS (DFMP2) (MINTS) basis psi4.core.AngularMomentumInt attribute, [1] psi4.core.DipoleInt attribute, [1] psi4.core.ElectricFieldInt attribute, [1] psi4.core.ElectrostaticInt attribute, [1] psi4.core.KineticInt attribute, [1] psi4.core.MultipoleInt attribute, [1] psi4.core.NablaInt attribute, [1] psi4.core.OneBodyAOInt attribute, [1], [2] psi4.core.OverlapInt attribute, [1] psi4.core.PotentialInt attribute, [1] psi4.core.PseudospectralInt attribute, [1] psi4.core.QuadrupoleInt attribute, [1] psi4.core.TracelessQuadrupoleInt attribute, [1] BASIS (SAPT) (SCF) basis set adding new auxiliary available by element available by family, [1] default auxiliary delta correction extrapolation multiple within molecule basis() psi4.core.BasisExtents method, [1], [2] psi4.core.VBase method, [1], [2] basis1 psi4.core.AngularMomentumInt attribute, [1] psi4.core.DipoleInt attribute, [1] psi4.core.ElectricFieldInt attribute, [1] psi4.core.ElectrostaticInt attribute, [1] psi4.core.KineticInt attribute, [1] psi4.core.MultipoleInt attribute, [1] psi4.core.NablaInt attribute, [1] psi4.core.OneBodyAOInt attribute, [1], [2] psi4.core.OverlapInt attribute, [1] psi4.core.PotentialInt attribute, [1] psi4.core.PseudospectralInt attribute, [1] psi4.core.QuadrupoleInt attribute, [1] psi4.core.TracelessQuadrupoleInt attribute, [1] basis2 psi4.core.AngularMomentumInt attribute, [1] psi4.core.DipoleInt attribute, [1] psi4.core.ElectricFieldInt attribute, [1] psi4.core.ElectrostaticInt attribute, [1] psi4.core.KineticInt attribute, [1] psi4.core.MultipoleInt attribute, [1] psi4.core.NablaInt attribute, [1] psi4.core.OneBodyAOInt attribute, [1], [2] psi4.core.OverlapInt attribute, [1] psi4.core.PotentialInt attribute, [1] psi4.core.PseudospectralInt attribute, [1] psi4.core.QuadrupoleInt attribute, [1] psi4.core.TracelessQuadrupoleInt attribute, [1] BASIS_GUESS (SCF) basis_helper() in module psi4.driver basis_on_atom() psi4.core.Molecule method, [1], [2] basis_projection() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] BASIS_RELATIVISTIC (GLOBALS) basis_values() psi4.core.BasisFunctions method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] BasisExtents class in psi4.core, [1] BasisFunctions class in psi4.core, [1]

BasisSet class in psi4.core, [1] basisset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.CubeProperties method, [1], [2] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.MintsHelper method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] BBB(T)CORRECTIONENERGY BBI module, [1] BCCD_MAXITER (CCENERGY) be_quiet() in module psi4.core, [1] begin() psi4.core.Slice method, [1], [2] BENCH (GLOBALS) BENCH12 module, [1] benchmark_blas1() in module psi4.core, [1] benchmark_blas2() in module psi4.core, [1] benchmark_blas3() in module psi4.core, [1] benchmark_disk() in module psi4.core, [1] benchmark_integrals() in module psi4.core, [1] benchmark_math() in module psi4.core, [1] BENDAZZOLI (DETCI) Beta psi4.core.IntegralTransform.SpinType attribute, [1] beta_corr_to_pitzer() psi4.core.IntegralTransform method, [1], [2] beta_orbital_space() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] BFS() psi4.core.Molecule method, [1], [2] bibtex() psi4.core.Dispersion method, [1], [2] bIndex() psi4.core.MOSpace method, [1], [2] bits() psi4.core.PointGroup method, [1], [2] blank() psi4.core.SuperFunctional method, [1], [2] blend() psi4.core.BasisSet method, [1], [2] BlockOPoints class in psi4.core, [1] blocks() psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] Bohr psi4.core.GeometryUnits attribute, [1], [2] bOrbs() psi4.core.MOSpace method, [1], [2] BoysLocalizer class in psi4.core, [1] BRUECKNER_MAXITER (FNOCC) BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) BRUECKNERCONVERGED BSSE BSVec class in psi4.core, [1] bugs build() psi4.core.BasisSet static method, [1], [2] psi4.core.BoysLocalizer method, [1] psi4.core.CCWavefunction static method, [1] psi4.core.CIWavefunction static method, [1] psi4.core.CUHF static method, [1] psi4.core.DFEP2Wavefunction static method, [1] psi4.core.DFTGrid method, [1], [2] psi4.core.Dispersion method, [1], [2] psi4.core.HF static method, [1] psi4.core.JK static method, [1], [2] psi4.core.Localizer method, [1], [2] psi4.core.MemDFJK static method, [1] psi4.core.PMLocalizer method, [1] psi4.core.RHF static method, [1] psi4.core.ROHF static method, [1] psi4.core.UHF static method, [1] psi4.core.VBase method, [1], [2] psi4.core.Wavefunction static method, [1], [2] build_base() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] build_cabs_space() psi4.core.OrbitalSpace method, [1], [2] build_collocation_cache() psi4.core.VBase method, [1], [2] build_JK() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] build_ri_space() psi4.core.OrbitalSpace method, [1], [2] build_SAD() psi4.core.SADGuess method, [1], [2]

C

C() psi4.core.OrbitalSpace method, [1], [2] c1_deep_copy() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1], [2] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1], [2] psi4.core.ROHF method, [1], [2] psi4.core.UHF method, [1], [2] psi4.core.Wavefunction method, [1], [2] c2_x() psi4.core.SymmetryOperation method, [1], [2] c2_y() psi4.core.SymmetryOperation method, [1], [2] c2_z() psi4.core.SymmetryOperation method, [1], [2] C_add() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] c_alpha() psi4.core.SuperFunctional method, [1], [2] C_clear() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] c_functional() psi4.core.SuperFunctional method, [1], [2] c_functionals() psi4.core.SuperFunctional method, [1], [2] C_left_add() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] c_omega() psi4.core.SuperFunctional method, [1], [2] c_os_alpha() psi4.core.SuperFunctional method, [1], [2] C_right_add() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] c_ss_alpha() psi4.core.SuperFunctional method, [1], [2] Ca() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SADGuess method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Ca_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] CACHELEVEL (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCTRANSORT) (DCFT) (OCC) CACHETYPE (CCENERGY) (CCEOM) CALC_S_SQUARED (DETCI) CANONICALIZE_ACTIVE_FAVG (MCSCF) CANONICALIZE_INACTIVE_FAVG (MCSCF) CART_HESS_READ (OPTKING) Cartesian psi4.core.GaussianType attribute, [1], [2] Cb() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SADGuess method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Cb_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] cbs() extrapolation schemes output setting keywords theory, [1] cbs() in module psi4 in module psi4.driver CBSCORRELATIONENERGY CBSREFERENCEENERGY CBSTOTALENERGY CC theory CC (DETCI) CC(n-1)(n)_LCORRELATIONENERGY CC(n-1)(n)_LTOTALENERGY CC(n-1)(n)CORRELATIONENERGY CC(n-1)(n)TOTALENERGY CC, coupled cluster CC2CORRELATIONENERGY CC2DIPOLEPOLARIZABILITY@xNM CC2SPECIFICROTATION(LEN)@xNM CC2SPECIFICROTATION(MVG)@xNM CC2SPECIFICROTATION(VEL)@xNM CC2TOTALENERGY CC3_FOLLOW_ROOT (CCEOM) CC3CORRELATIONENERGY CC3TOTALENERGY CC4CORRELATIONENERGY CC4TOTALENERGY CC_A_RAS3_MAX (DETCI) CC_B_RAS3_MAX (DETCI) CC_DIIS_MAX_VECS (DFOCC) (OCC) CC_DIIS_MIN_VECS (DFOCC) (OCC) CC_EX_LEVEL (DETCI) CC_FIX_EXTERNAL (DETCI) CC_FIX_EXTERNAL_MIN (DETCI) CC_LAMBDA (DFOCC) CC_MACRO (DETCI) CC_MAXITER (DFOCC) (OCC) CC_MIXED (DETCI) CC_NUM_THREADS (CCENERGY) (CCEOM) (CCTRIPLES) (PSIMRCC) CC_OS_SCALE (CCENERGY) CC_RAS34_MAX (DETCI) CC_RAS3_MAX (DETCI) CC_RAS4_MAX (DETCI) CC_SCALE_OS (FNOCC) CC_SCALE_SS (FNOCC) CC_SS_SCALE (CCENERGY) CC_TIMINGS (FNOCC) CC_TYPE (GLOBALS) CC_UPDATE_EPS (DETCI) CC_VAL_EX_LEVEL (DETCI) CC_VARIATIONAL (DETCI) CC_VECS_READ (DETCI) CC_VECS_WRITE (DETCI) CCCORRELATIONENERGY CCD1DIAGNOSTIC CCD2DIAGNOSTIC CCD_E_CONVERGENCE (SAPT) CCD_MAXITER (SAPT) CCD_T_CONVERGENCE (SAPT) ccdensity() in module psi4.core, [1] CCDIPOLEX CCDIPOLEY CCDIPOLEZ ccenergy() in module psi4.core, [1] cceom() in module psi4.core, [1] cchbar() in module psi4.core, [1] CCL_ENERGY (OCC) cclambda() in module psi4.core, [1] CCn-1aCORRELATIONENERGY CCn-1aTOTALENERGY CCn-1bCORRELATIONENERGY CCn-1bTOTALENERGY CCn-3CORRELATIONENERGY CCn-3TOTALENERGY CCnCORRELATIONENERGY CCNEWD1DIAGNOSTIC CCnnCORRELATIONENERGY CCnnTOTALENERGY CCnTOTALENERGY CCQUADRUPOLEXX CCQUADRUPOLEXY CCQUADRUPOLEXZ CCQUADRUPOLEYY CCQUADRUPOLEYZ CCQUADRUPOLEZZ ccresponse() in module psi4.core, [1] CCROOTnCORRELATIONENERGY CCROOTnDIPOLEX CCROOTnDIPOLEY CCROOTnDIPOLEZ CCROOTnQUADRUPOLEXX CCROOTnQUADRUPOLEXY CCROOTnQUADRUPOLEXZ CCROOTnQUADRUPOLEYY CCROOTnQUADRUPOLEYZ CCROOTnQUADRUPOLEZZ CCROOTnTOTALENERGY CCSD(T) density-fitting CCSD(T)_LCORRELATIONENERGY CCSD(T)_LTOTALENERGY CCSD(T)CORRELATIONENERGY CCSD(T)TOTALENERGY CCSDCORRELATIONENERGY CCSDDIPOLEPOLARIZABILITY@xNM CCSDSPECIFICROTATION(LEN)@xNM CCSDSPECIFICROTATION(MVG)@xNM CCSDSPECIFICROTATION(VEL)@xNM CCSDT(Q)_LCORRELATIONENERGY CCSDT(Q)_LTOTALENERGY CCSDT(Q)CORRELATIONENERGY CCSDT(Q)TOTALENERGY CCSDT-1aCORRELATIONENERGY CCSDT-1aTOTALENERGY CCSDT-1bCORRELATIONENERGY CCSDT-1bTOTALENERGY CCSDT-3CORRELATIONENERGY CCSDT-3TOTALENERGY CCSDTCORRELATIONENERGY CCSDTOTALENERGY CCSDTQ-1aCORRELATIONENERGY CCSDTQ-1aTOTALENERGY CCSDTQ-1bCORRELATIONENERGY CCSDTQ-1bTOTALENERGY CCSDTQ-3CORRELATIONENERGY CCSDTQ-3TOTALENERGY CCSDTQCORRELATIONENERGY CCSDTQTOTALENERGY CCSDTTOTALENERGY CCT1DIAGNOSTIC CCTOTALENERGY cctransort() in module psi4.core, [1] cctriples() in module psi4.core, [1] CCWavefunction class in psi4.core, [1] CdSalc class in psi4.core, [1] CdSalcList class in psi4.core, [1] cdsalcs() psi4.core.MintsHelper method, [1], [2] center_of_mass() psi4.core.Molecule method, [1], [2] CEPA CEPA(0)CORRELATIONENERGY CEPA(0)DIPOLEX CEPA(0)DIPOLEY CEPA(0)DIPOLEZ CEPA(0)QUADRUPOLEXX CEPA(0)QUADRUPOLEXY CEPA(0)QUADRUPOLEXZ CEPA(0)QUADRUPOLEYY CEPA(0)QUADRUPOLEYZ CEPA(0)QUADRUPOLEZZ CEPA(0)TOTALENERGY CEPA(1)CORRELATIONENERGY CEPA(1)TOTALENERGY CEPA(2)CORRELATIONENERGY CEPA(2)TOTALENERGY CEPA(3)CORRELATIONENERGY CEPA(3)TOTALENERGY CEPA_LEVEL (FNOCC) CEPA_NO_SINGLES (FNOCC) CEPA_OS_SCALE (OCC) CEPA_SOS_SCALE (OCC) CEPA_SS_SCALE (OCC) CEPA_TYPE (OCC) Cfour CFOUR_ABCDTYPE (CFOUR) CFOUR_ACTIVE_ORBI (CFOUR) CFOUR_ANH_ALGORITHM (CFOUR) CFOUR_ANH_DERIVATIVES (CFOUR) CFOUR_ANH_STEPSIZE (CFOUR) CFOUR_ANH_SYMMETRY (CFOUR) CFOUR_ANHARMONIC (CFOUR) CFOUR_AO_LADDERS (CFOUR) CFOUR_AV_SCF (CFOUR) CFOUR_BASIS (CFOUR) CFOUR_BRUCK_CONV (CFOUR) CFOUR_BRUECKNER (CFOUR) CFOUR_CACHE_RECS (CFOUR) CFOUR_CALC_LEVEL (CFOUR) CFOUR_CC_CONV (CFOUR) CFOUR_CC_EXPORDER (CFOUR) CFOUR_CC_EXTRAPOLATION (CFOUR) CFOUR_CC_MAXCYC (CFOUR) CFOUR_CC_PROGRAM (CFOUR) CFOUR_CHARGE (CFOUR) CFOUR_CIS_CONV (CFOUR) CFOUR_CONTINUUM (CFOUR) CFOUR_CONTRACTION (CFOUR) CFOUR_CONVERGENCE (CFOUR) CFOUR_COORDINATES (CFOUR) CFOUR_CORE_ORBITALS (CFOUR) CFOUR_CPHF_CONVER (CFOUR) CFOUR_CPHF_MAXCYC (CFOUR) CFOUR_CURVILINEAR (CFOUR) CFOUR_DBOC (CFOUR) CFOUR_DCT (CFOUR) CFOUR_DERIV_LEVEL (CFOUR) CFOUR_DIFF_TYPE (CFOUR) CFOUR_DROPMO (CFOUR) CFOUR_ECP (CFOUR) CFOUR_EIGENVECTOR (CFOUR) CFOUR_EL_ANHARM (CFOUR) CFOUR_EOM_NONIT (CFOUR) CFOUR_ESTATE_CONV (CFOUR) CFOUR_ESTATE_MAXCYC (CFOUR) CFOUR_ESTATE_PROP (CFOUR) CFOUR_ESTATE_SYM (CFOUR) CFOUR_ESTATE_TRANS (CFOUR) CFOUR_EVAL_HESS (CFOUR) CFOUR_EXCITATION (CFOUR) CFOUR_EXCITE (CFOUR) CFOUR_FC_FIELD (CFOUR) CFOUR_FD_CALCTYPE (CFOUR) CFOUR_FD_IRREPS (CFOUR) CFOUR_FD_PROJECT (CFOUR) CFOUR_FD_STEPSIZE (CFOUR) CFOUR_FD_USEGROUP (CFOUR) CFOUR_FILE_RECSIZ (CFOUR) CFOUR_FILE_STRIPE (CFOUR) CFOUR_FINITE_PERTURBATION (CFOUR) CFOUR_FOCK (CFOUR) CFOUR_FREQ_ALGORITHM (CFOUR) CFOUR_FROZEN_CORE (CFOUR) CFOUR_FROZEN_VIRT (CFOUR) CFOUR_GAMMA_ABCD (CFOUR) CFOUR_GENBAS_1 (CFOUR) CFOUR_GENBAS_2 (CFOUR) CFOUR_GENBAS_3 (CFOUR) CFOUR_GENBAS_4 (CFOUR) CFOUR_GEO_CONV (CFOUR) CFOUR_GEO_MAXCYC (CFOUR) CFOUR_GEO_MAXSTEP (CFOUR) CFOUR_GEO_METHOD (CFOUR) CFOUR_GIAO (CFOUR) CFOUR_GRID (CFOUR) CFOUR_GUESS (CFOUR) CFOUR_HBAR (CFOUR) CFOUR_HFSTABILITY (CFOUR) CFOUR_INCORE (CFOUR) CFOUR_INPUT_MRCC (CFOUR) CFOUR_INTEGRALS (CFOUR) CFOUR_JODA_PRINT (CFOUR) CFOUR_LINEQ_CONV (CFOUR) CFOUR_LINEQ_MAXCY (CFOUR) CFOUR_LINEQ_TYPE (CFOUR) CFOUR_LOCK_ORBOCC (CFOUR) CFOUR_MAXSTEP (CFOUR) CFOUR_MEM_UNIT (CFOUR) CFOUR_MEMORY_SIZE (CFOUR) CFOUR_METHOD (CFOUR) CFOUR_MRCC (CFOUR) CFOUR_MULTIPLICITY (CFOUR) CFOUR_NACOUPLING (CFOUR) CFOUR_NEGEVAL (CFOUR) CFOUR_NEWNORM (CFOUR) CFOUR_NONHF (CFOUR) CFOUR_NTOP_TAMP (CFOUR) CFOUR_OCCUPATION (CFOUR) CFOUR_OMP_NUM_THREADS (CFOUR) CFOUR_OPEN-SHELL (CFOUR) CFOUR_OPT_MAXCYC (CFOUR) CFOUR_ORBITALS (CFOUR) CFOUR_PERT_ORB (CFOUR) CFOUR_POINTS (CFOUR) CFOUR_PRINT (CFOUR) CFOUR_PROP_INTEGRAL (CFOUR) CFOUR_PROPS (CFOUR) CFOUR_QRHF_GENERAL (CFOUR) CFOUR_QRHF_ORBITAL (CFOUR) CFOUR_QRHFGUES (CFOUR) CFOUR_RAMAN_INT (CFOUR) CFOUR_RAMAN_ORB (CFOUR) CFOUR_RDO (CFOUR) CFOUR_REFERENCE (CFOUR) CFOUR_RELATIVISTIC (CFOUR) CFOUR_RELAX_DENS (CFOUR) CFOUR_RES_RAMAN (CFOUR) CFOUR_RESTART_CC (CFOUR) CFOUR_ROT_EVEC (CFOUR) CFOUR_SAVE_INTS (CFOUR) CFOUR_SCALE_ON (CFOUR) CFOUR_SCF_CONV (CFOUR) CFOUR_SCF_DAMPING (CFOUR) CFOUR_SCF_EXPORDER (CFOUR) CFOUR_SCF_EXPSTART (CFOUR) CFOUR_SCF_EXTRAPOLATION (CFOUR) CFOUR_SCF_MAXCYC (CFOUR) CFOUR_SD_FIELD (CFOUR) CFOUR_SPHERICAL (CFOUR) CFOUR_SPIN_FLIP (CFOUR) CFOUR_SPIN_ORBIT (CFOUR) CFOUR_SPIN_SCAL (CFOUR)

CFOUR_SPINROTATION (CFOUR) CFOUR_SUBGROUP (CFOUR) CFOUR_SYM_CHECK (CFOUR) CFOUR_SYMMETRY (CFOUR) CFOUR_T3_EXTRAPOL (CFOUR) CFOUR_TAMP_SUM (CFOUR) CFOUR_THERMOCHEMISTRY (CFOUR) CFOUR_TRANS_INV (CFOUR) CFOUR_TREAT_PERT (CFOUR) CFOUR_UIJ_THRESHOLD (CFOUR) CFOUR_UNITS (CFOUR) CFOUR_UPDATE_HESSIAN (CFOUR) CFOUR_VIBRATION (CFOUR) CFOUR_VTRAN (CFOUR) CFOUR_XFIELD (CFOUR) CFOUR_XFORM_TOL (CFOUR) CFOUR_YFIELD (CFOUR) CFOUR_ZFIELD (CFOUR) CFOURERRORCODE chain_dot() psi4.core.Matrix method, [1], [2] change_file_namespace() psi4.core.IO method, [1], [2] char_table() psi4.core.PointGroup method, [1], [2] character() psi4.core.IrreducibleRepresentation method, [1], [2] CharacterTable class in psi4.core, [1] charge molecule charge() psi4.core.Molecule method, [1], [2] check_iwl_file_from_scf_type() in module psi4.driver check_phases() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] CheMPS2 CHOLESKY (DFOCC) cholesky_factorize() psi4.core.Matrix method, [1], [2] CHOLESKY_TOLERANCE (DFOCC) (FNOCC) (SCF) CI arbitrary-order coupled-cluster theory arbitrary-order perturbation theory basic-keywords theory CI_DIIS (MCSCF) CI_FILE_START (DETCI) CI_MAXITER (DETCI) ci_nat_orbs() psi4.core.CIWavefunction method, [1], [2] CI_NUM_THREADS (DETCI) CI_TYPE (GLOBALS) CIBLKS_PRINT (DETCI) CICORRELATIONENERGY CIDIPOLEX CIDIPOLEY CIDIPOLEZ CInCORRELATIONENERGY CInTOTALENERGY CIQUADRUPOLEXX CIQUADRUPOLEXY CIQUADRUPOLEXZ CIQUADRUPOLEYY CIQUADRUPOLEYZ CIQUADRUPOLEZZ CIROOTn->ROOTmDIPOLEX CIROOTn->ROOTmDIPOLEY CIROOTn->ROOTmDIPOLEZ CIROOTn->ROOTmQUADRUPOLEXX CIROOTn->ROOTmQUADRUPOLEXY CIROOTn->ROOTmQUADRUPOLEXZ CIROOTn->ROOTmQUADRUPOLEYY CIROOTn->ROOTmQUADRUPOLEYZ CIROOTn->ROOTmQUADRUPOLEZZ CIROOTnCORRELATIONENERGY CIROOTnDIPOLEX CIROOTnDIPOLEY CIROOTnDIPOLEZ CIROOTnQUADRUPOLEXX CIROOTnQUADRUPOLEXY CIROOTnQUADRUPOLEXZ CIROOTnQUADRUPOLEYY CIROOTnQUADRUPOLEYZ CIROOTnQUADRUPOLEZZ CIROOTnTOTALENERGY CIS_AMPLITUDE_CUTOFF (CPHF) CISDCORRELATIONENERGY CISDDIPOLEX CISDDIPOLEY CISDDIPOLEZ CISDQUADRUPOLEXX CISDQUADRUPOLEXY CISDQUADRUPOLEXZ CISDQUADRUPOLEYY CISDQUADRUPOLEYZ CISDQUADRUPOLEZZ CISDTCORRELATIONENERGY CISDTOTALENERGY CISDTQCORRELATIONENERGY CISDTQTOTALENERGY CISDTTOTALENERGY CISTATE-AVERAGEDCORRELATIONENERGY CISTATE-AVERAGEDTOTALENERGY citation() psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] CITOTALENERGY CIVector class in psi4.core, [1] CIWavefunction class in psi4.core, [1] Ck() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] clean() in module psi4.core, [1] clean_options() in module psi4.core, [1] clean_variables() in module psi4.core, [1] cleanup_ci() psi4.core.CIWavefunction method, [1], [2] cleanup_dpd() psi4.core.CIWavefunction method, [1], [2] clear() psi4.core.ExternalPotential method, [1], [2] psi4.core.OEProp method, [1], [2] clear_all() psi4.core.DFHelper method, [1], [2] clear_collocation_cache() psi4.core.VBase method, [1], [2] clear_external_potentials() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] clear_spaces() psi4.core.DFHelper method, [1], [2] clone() psi4.core.Matrix method, [1], [2] psi4.core.Molecule method, [1], [2] close() psi4.core.IO method, [1], [2] close_io_files() psi4.core.CIVector method, [1], [2] close_outfile() in module psi4.core, [1] coef psi4.core.SalcComponent attribute, [1], [2] coef() psi4.core.GaussianShell method, [1], [2] coldim() psi4.core.Matrix method, [1], [2] COLLAPSE_SIZE (DETCI) COLLAPSE_WITH_LAST (CCEOM) collocation collocation_size() psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] cols() psi4.core.Matrix method, [1], [2] com_fixed() psi4.core.Molecule method, [1], [2] comment() psi4.core.Molecule method, [1], [2] compare_arrays() in module psi4.driver compare_csx() in module psi4.driver compare_cubes() in module psi4.driver compare_fcidumps() in module psi4.driver compare_integers() in module psi4.driver compare_matrices() in module psi4.driver compare_strings() in module psi4.driver compare_values() in module psi4.driver compare_vectors() in module psi4.driver compare_wavefunctions() in module psi4.driver compilers compiling complete_basis_set() see cbs() COMPLEX_TOLERANCE (CCEOM) COMPUT_S2 (DFOCC) compute() psi4.core.Deriv method, [1], [2] psi4.core.DFEP2Wavefunction method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.OEProp method, [1], [2] compute_AFock() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] compute_E() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] compute_energy() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] psi4.driver.EmpiricalDispersion method, [1] compute_esp_over_grid_in_memory() psi4.core.ESPPropCalc method, [1], [2] compute_fock_like_matrices() psi4.core.IntegralTransform method, [1], [2] compute_functional() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] compute_functions() psi4.core.BasisFunctions method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] compute_gradient() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] psi4.core.Wavefunction method, [1], [2] psi4.driver.EmpiricalDispersion method, [1] compute_guess() psi4.core.SADGuess method, [1], [2] compute_hessain() psi4.core.VBase method, [1], [2] compute_hessian() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] psi4.driver.EmpiricalDispersion method, [1] compute_Hk() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] compute_initial_E() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] COMPUTE_MP4_TRIPLES (FNOCC) compute_orbital_gradient() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] compute_points() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] compute_properties() psi4.core.CubeProperties method, [1], [2] compute_Q() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] compute_Qk() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] compute_shell() psi4.core.AngularMomentumInt method, [1] psi4.core.DipoleInt method, [1] psi4.core.ERI method, [1] psi4.core.ElectricFieldInt method, [1] psi4.core.ElectrostaticInt method, [1] psi4.core.ErfComplementERI method, [1] psi4.core.ErfERI method, [1] psi4.core.F12 method, [1] psi4.core.F12DoubleCommutator method, [1] psi4.core.F12G12 method, [1] psi4.core.F12Squared method, [1] psi4.core.KineticInt method, [1] psi4.core.MultipoleInt method, [1] psi4.core.NablaInt method, [1] psi4.core.OneBodyAOInt method, [1], [2] psi4.core.OverlapInt method, [1] psi4.core.PotentialInt method, [1] psi4.core.PseudospectralInt method, [1] psi4.core.QuadrupoleInt method, [1] psi4.core.ThreeCenterOverlapInt method, [1], [2] psi4.core.TracelessQuadrupoleInt method, [1] psi4.core.TwoBodyAOInt method, [1], [2] psi4.core.TwoElectronInt method, [1], [2] compute_spin_contamination() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] compute_state_transfer() psi4.core.CIWavefunction method, [1], [2] COMPUTE_TRIPLES (FNOCC) compute_V() psi4.core.VBase method, [1], [2] compute_Vx() psi4.core.VBase method, [1], [2] computePotentialMatrix() psi4.core.ExternalPotential method, [1], [2] CONDA_PREFIX, [1] connectivity() psi4.core.Molecule method, [1], [2] CONSECUTIVE_BACKSTEPS (OPTKING) construct_from_pydict() psi4.core.BasisSet method, [1], [2] contact converged psi4.core.BoysLocalizer attribute, [1] psi4.core.Localizer attribute, [1], [2] psi4.core.PMLocalizer attribute, [1] convergence criteria geometry optimization ConvergenceError copy() psi4.core.CIVector method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.driver.Table method, [1] copy_file_from_scratch() in module psi4.driver copy_file_to_scratch() in module psi4.driver copy_lower_to_upper() psi4.core.Matrix method, [1], [2] copy_upper_to_lower() psi4.core.Matrix method, [1], [2] CORE module, [1] core_hamiltonian_grad() psi4.core.MintsHelper method, [1], [2] corl_xtpl_helgaker_2() in module psi4.driver.driver_cbs CORR_ANSATZ (PSIMRCC) CORR_CCSD_T (PSIMRCC) CORR_CHARGE (PSIMRCC) CORR_MULTP (PSIMRCC) CORR_WFN (PSIMRCC) CorrelationFactor class in psi4.core, [1] CorrelationTable class in psi4.core, [1] Cotton-ordering coulomb() psi4.core.FISAPT method, [1], [2] count() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] counterpoise correction COUPLED_INDUCTION (SAPT) COUPLING (PSIMRCC) COUPLING_TERMS (PSIMRCC) COVALENT_CONNECT (OPTKING) cp setting keywords CP-CORRECTED2-BODYINTERACTIONENERGY cphf_converged() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] cphf_Hx() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] CPHF_MEM_SAFETY_FACTOR (CPHF) cphf_solve() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] CPHF_TASKS (CPHF) crashclean() psi4.core.IOManager method, [1], [2] CRAY_ADD_RPATH CRAYPE_LINK_TYPE create_matrices() psi4.core.CdSalcList method, [1], [2] psi4.core.MultipoleSymmetry method, [1], [2] create_matrix() psi4.core.MatrixFactory method, [1], [2] create_plugin() in module psi4.driver create_psi4_string_from_molecule() psi4.core.Molecule method, [1], [2] cross() psi4.core.Vector3 method, [1], [2] csx2endict() in module psi4.driver CSXError Cube cubeprop cubeprop() in module psi4 in module psi4.driver CUBEPROP_BASIS_FUNCTIONS (GLOBALS) CUBEPROP_FILEPATH (GLOBALS) CUBEPROP_ISOCONTOUR_THRESHOLD (GLOBALS) CUBEPROP_ORBITALS (GLOBALS) CUBEPROP_TASKS (GLOBALS) CubeProperties class in psi4.core, [1] CUBIC_BASIS_TOLERANCE (FISAPT) (GLOBALS) CUBIC_BLOCK_MAX_POINTS (FISAPT) (GLOBALS) CUBIC_GRID_OVERAGE (FISAPT) (GLOBALS) CUBIC_GRID_SPACING (FISAPT) (GLOBALS) CUHF class in psi4.core, [1] current_AFock() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] current_ci_energy() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] current_docc_energy() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] current_IFock() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] current_total_energy() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] CURRENTCORRELATIONENERGY CURRENTENERGY CURRENTREFERENCEENERGY CUTOFF (DFOCC) (OCC)

D

d() psi4.core.Dispersion method, [1], [2] D() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] D_CONVERGENCE (FISAPT) (MCSCF) (SAPT) (SCF) D_vector() psi4.core.CIWavefunction method, [1], [2] Da() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SADGuess method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Da_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] damping DAMPING_CONVERGENCE (SCF) DAMPING_PERCENTAGE (DCFT) (PSIMRCC) (SCF) damping_update() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] Dao() psi4.core.VBase method, [1], [2] dashcoeff_supplement psi4.driver.EmpiricalDispersion attribute dashlevel psi4.driver.EmpiricalDispersion attribute dashlevel_citation psi4.driver.EmpiricalDispersion attribute dashparams psi4.driver.EmpiricalDispersion attribute dashparams_citation psi4.driver.EmpiricalDispersion attribute DASUM() in module psi4.core, [1] database() adding new available output setting keywords database() in module psi4.driver.wrapper_database DAXPY() in module psi4.core, [1] db() see database() Db() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SADGuess method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] db_nameDATABASEMEANABSOLUTEDEVIATION db_nameDATABASEMEANSIGNEDDEVIATION db_nameDATABASEROOT-MEAN-SQUARESIGNEDDEVIATION Db_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] dcalc() psi4.core.CIVector method, [1], [2] DCFT theory dcft() in module psi4.core, [1] DCFT_FUNCTIONAL (DCFT) DCFT_GUESS (DCFT) DCFT_TYPE (DCFT) DCOPY() in module psi4.core, [1] DDOT() in module psi4.core, [1] deactivate_all_fragments() psi4.core.Molecule method, [1], [2] DEBUG (CCDENSITY) (CPHF) (GLOBALS) deep_copy() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] degen() psi4.core.CorrelationTable method, [1], [2] del_array_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] del_scalar_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] del_variable() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] delete_diis_file() psi4.core.DIISManager method, [1], [2] DELETE_TEI (CCTRANSORT) delta() psi4.core.BasisExtents method, [1], [2] DENOMINATOR_ALGORITHM (SAPT) DENOMINATOR_DELTA (SAPT) denominator_occ() psi4.core.LaplaceDenominator method, [1], [2] denominator_vir() psi4.core.LaplaceDenominator method, [1], [2] density-fitting CCSD(T) MP2 density_fitted() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Deriv class in psi4.core, [1] deriv() psi4.core.BasisFunctions method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UKSFunctions method, [1] DERTYPE (EFP) (GLOBALS) Descending psi4.core.DiagonalizeOrder attribute, [1], [2] description psi4.driver.EmpiricalDispersion attribute description() psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] detci() in module psi4.core, [1] DETCI_FREEZE_CORE (DETCI) DF-CCSD(T) DF-MP2 theory DF_BASIS_CC (FNOCC) (GLOBALS) DF_BASIS_DCFT (DCFT) DF_BASIS_ELST (SAPT) DF_BASIS_EP2 (DFEP2) DF_BASIS_GUESS (SCF) DF_BASIS_MCSCF (DETCI) DF_BASIS_MP2 (DFMP2) DF_BASIS_SAD (SCF) DF_BASIS_SAPT (SAPT) DF_BASIS_SCF (CPHF) (SCF) DF_BUMP_R0 (SCF) DF_BUMP_R1 (SCF) DF_DOMAINS (SCF) DF_FITTING_CONDITION (SCF) DF_INTS_IO (DFMP2) (SCF) DF_INTS_NUM_THREADS (DFMP2) (SCF) DF_METRIC (SCF) DF_SCF_GUESS (SCF) DF_THETA (SCF) DFCC (FNOCC) DFEP2Wavefunction class in psi4.core, [1] dfh() psi4.core.MemDFJK method, [1], [2] DFHelper class in psi4.core, [1] dfmp2() in module psi4.core, [1] DFMP2_MEM_FACTOR (DFMP2) DFMP2_P2_TOLERANCE (DFMP2) DFMP2_P_TOLERANCE (DFMP2) dfocc() in module psi4.core, [1] DFSOMCSCF class in psi4.core, [1] DFT, [1] available functionals theory DFT_ALPHA (SCF)

DFT_ALPHA_C (SCF) DFT_BASIS_TOLERANCE (SCF) DFT_BLOCK_MAX_POINTS (SCF) DFT_BLOCK_MAX_RADIUS (SCF) DFT_BLOCK_MIN_POINTS (SCF) DFT_BLOCK_SCHEME (SCF) DFT_BS_RADIUS_ALPHA (SCF) DFT_DISPERSION_PARAMETERS (SCF) DFT_GRAC_ALPHA (SCF) DFT_GRAC_BETA (SCF) DFT_GRAC_C_FUNC (SCF) DFT_GRAC_SHIFT (SCF) DFT_GRAC_X_FUNC (SCF) DFT_GRID_NAME (SCF) DFT_NUCLEAR_SCHEME (SCF) DFT_OMEGA (SCF) DFT_OMEGA_C (SCF) DFT_PRUNING_ALPHA (SCF) DFT_PRUNING_SCHEME (SCF) DFT_RADIAL_POINTS (SCF) DFT_RADIAL_SCHEME (SCF) DFT_SPHERICAL_POINTS (SCF) DFT_SPHERICAL_SCHEME (SCF) DFT_V2_RHO_CUTOFF (SCF) DFT_VV10_B (SCF) DFT_VV10_C (SCF) DFT_VV10_POSTSCF (SCF) DFT_VV10_RADIAL_POINTS (SCF) DFT_VV10_RHO_CUTOFF (SCF) DFT_VV10_SPHERICAL_POINTS (SCF) DFTD3 Dftd3Error DFTensor class in psi4.core, [1] DFTFUNCTIONALTOTALENERGY DFTGrid class in psi4.core, [1] DFTNL DFTTOTALENERGY DFTXCENERGY DGBMV() in module psi4.core, [1] DGEEV() in module psi4.core, [1] DGEMM() in module psi4.core, [1] DGEMV() in module psi4.core, [1] DGER() in module psi4.core, [1] DGETRF() in module psi4.core, [1] DGETRI() in module psi4.core, [1] DGETRS() in module psi4.core, [1] dHF() psi4.core.FISAPT method, [1], [2] diag_h() psi4.core.CIWavefunction method, [1], [2] DIAG_METHOD (DETCI) DIAGONAL_CCSD_T (PSIMRCC) diagonalize() psi4.core.Matrix method, [1], [2] DIAGONALIZE_HEFF (PSIMRCC) DiagonalizeOrder class in psi4.core, [1] DIE_IF_NOT_CONVERGED (GLOBALS) DIIS (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) (MCSCF) (SCF) diis() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] diis_enabled_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] DIIS_FREQ (DETCI) diis_manager() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] DIIS_MAX_VECS (DCFT) (DETCI) (FNOCC) (MCSCF) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCFT) (DETCI) (SCF) DIIS_RMS_ERROR (SCF) DIIS_START (PSIMRCC) (SCF) diis_start_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] DIIS_START_CONVERGENCE (DCFT) DIIS_START_ITER (DETCI) DIISManager class in psi4.core, [1] dim() psi4.core.IntVector method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] psi4.core.Vector method, [1], [2] Dimension class in psi4.core, [1] dimpi() psi4.core.Vector method, [1], [2] DIPMOM (DETCI) (FNOCC) dipole_grad() psi4.core.MintsHelper method, [1], [2] DipoleInt class in psi4.core, [1] DiskSOMCSCF class in psi4.core, [1] disp psi4.driver.EmpiricalDispersion attribute disp() psi4.core.FISAPT method, [1], [2] DISP_SIZE (FINDIF) Dispersion class in psi4.core, [1] DISPERSIONCORRECTIONENERGY distance() psi4.core.Vector3 method, [1], [2] distance_matrix() psi4.core.Molecule method, [1], [2] Distributed Multipole Analysis DISTRIBUTED_MATRIX (SCF) divide() psi4.core.CIVector method, [1], [2] DKH DKH_ORDER (GLOBALS) DMA dmrg() in module psi4.core, [1] DMRG_CASPT2_CALC (DMRG) DMRG_CASPT2_IMAG (DMRG) DMRG_CASPT2_IPEA (DMRG) DMRG_CASPT2_ORBS (DMRG) DMRG_DIIS (DMRG) DMRG_DIIS_WRITE (DMRG) DMRG_EXCITATION (DMRG) DMRG_IRREP (DMRG) DMRG_LOCAL_INIT (DMRG) DMRG_MOLDEN_WRITE (DMRG) DMRG_MPS_WRITE (DMRG) DMRG_MULTIPLICITY (DMRG) DMRG_OPDM_AO_PRINT (DMRG) DMRG_PRINT_CORR (DMRG) DMRG_SCF_ACTIVE_SPACE (DMRG) DMRG_SCF_DIIS_THR (DMRG) DMRG_SCF_GRAD_THR (DMRG) DMRG_SCF_MAX_ITER (DMRG) DMRG_SCF_STATE_AVG (DMRG) DMRG_SWEEP_DVDSON_RTOL (DMRG) DMRG_SWEEP_ENERGY_CONV (DMRG) DMRG_SWEEP_MAX_SWEEPS (DMRG) DMRG_SWEEP_NOISE_PREFAC (DMRG) DMRG_SWEEP_STATES (DMRG) DMRG_UNITARY_WRITE (DMRG) DNRM2() in module psi4.core, [1] DO_CCD_DISP (SAPT) DO_DIIS (DFOCC) (OCC) DO_IND_EXCH_SINF (SAPT) DO_LEVEL_SHIFT (DFOCC) (OCC) DO_MBPT_DISP (SAPT) DO_SCS (DFOCC) (OCC) DO_SINGLETS (CPHF) DO_SOS (DFOCC) (OCC) DO_THIRD_ORDER (SAPT) DO_TRIPLETS (CPHF) DOCC (GLOBALS) (MCSCF) doccpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] dot() psi4.core.Vector3 method, [1], [2] DOUBLE-HYBRIDCORRECTIONENERGY doublet() in module psi4.core, [1] psi4.core.Matrix static method, [1], [2] DPD_ID() psi4.core.IntegralTransform method, [1], [2] DPDOnly psi4.core.IntegralTransform.OutputType attribute, [1] DPOTRF() in module psi4.core, [1] DPOTRI() in module psi4.core, [1] DPOTRS() in module psi4.core, [1] DROT() in module psi4.core, [1] DSBMV() in module psi4.core, [1] DSCAL() in module psi4.core, [1] DSWAP() in module psi4.core, [1] DSYEV() in module psi4.core, [1] DSYMM() in module psi4.core, [1] DSYMV() in module psi4.core, [1] DSYR() in module psi4.core, [1] DSYR2() in module psi4.core, [1] DSYR2K() in module psi4.core, [1] DSYRK() in module psi4.core, [1] DSYSV() in module psi4.core, [1] DTBMV() in module psi4.core, [1] DTBSV() in module psi4.core, [1] DTRMM() in module psi4.core, [1] DTRMV() in module psi4.core, [1] DTRSM() in module psi4.core, [1] DTRSV() in module psi4.core, [1] dum() psi4.core.MOSpace method, [1], [2] DYNAMIC_LEVEL (OPTKING) dynamic_variable_bind() in module psi4.driver

E

E() psi4.core.SymmetryOperation method, [1], [2] E3_SCALE (DFOCC) (OCC) E_CONVERGENCE (CCENERGY) (CCEOM) (DCFT) (DETCI) (DFOCC) (FNOCC) (MCSCF) (MRCC) (OCC) (PSIMRCC) (SAPT) (SCF) EA_POLES (OCC) EFP adding new library fragments, [1] molecule specification EFP_DISP (EFP) EFP_DISP_DAMPING (EFP) EFP_ELST (EFP) EFP_ELST_DAMPING (EFP) EFP_EXCH (EFP) EFP_IND (EFP) EFP_IND_DAMPING (EFP) EFP_QM_ELST (EFP) EFP_QM_IND (EFP) efzc() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] EKT_EA (OCC) EKT_IP (DFOCC) (OCC) electric_field() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] ElectricFieldInt class in psi4.core, [1] electrostatic() psi4.core.IntegralFactory method, [1], [2] ElectrostaticInt class in psi4.core, [1] elst() psi4.core.FISAPT method, [1], [2] EmpiricalDispersion class in psi4.driver end() psi4.core.Slice method, [1], [2] EndLoop psi4.core.PsiReturnType attribute, [1], [2] energies_from_fcidump() in module psi4.driver energy() setting keywords energy() in module psi4 in module psi4.driver psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] ENERGY_LEVEL_SHIFT (DCFT) engine psi4.driver.EmpiricalDispersion attribute ENSURE_BT_CONVERGENCE (OPTKING) environment variable CONDA_PREFIX, [1] CRAYPE_LINK_TYPE CRAY_ADD_RPATH HOST, [1] MATH_ROOT MKL_NUM_THREADS, [1] MKL_ROOT MONTAGE OMP_NESTED, [1], [2] OMP_NUM_THREADS, [1], [2], [3], [4], [5], [6], [7], [8], [9] PATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], [24], [25], [26], [27], [28], [29], [30], [31], [32], [33], [34] PSIDATADIR, [1], [2], [3], [4], [5] PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20] PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12] PYTHONPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10] VMDPATH

EOM_GUESS (CCEOM) EOM_REFERENCE (CCEOM) (CCHBAR) EP2_CONVERGENCE (DFEP2) EP2_MAXITER (DFEP2) EP2_NUM_EA (DFEP2) EP2_NUM_IP (DFEP2) EP2_ORBITALS (DFEP2) EP_EA_POLES (OCC) EP_IP_POLES (OCC) EP_MAXITER (OCC) epsilon_a() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] epsilon_a_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] epsilon_b() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] epsilon_b_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] ERD erd_coef() psi4.core.GaussianShell method, [1], [2] erf_complement_eri() psi4.core.IntegralFactory method, [1], [2] erf_eri() psi4.core.IntegralFactory method, [1], [2] ErfComplementERI class in psi4.core, [1] ErfERI class in psi4.core, [1] ERI class in psi4.core, [1] eri() psi4.core.IntegralFactory method, [1], [2] esp_at_nuclei() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] ESPPropCalc class in psi4.core, [1] evals() psi4.core.OrbitalSpace method, [1], [2] EX_ALLOW (DETCI) EX_LEVEL (DETCI) exch() psi4.core.FISAPT method, [1], [2] EXCH_SCALE_ALPHA (SAPT) EXCITATION_RANGE (CCEOM) exists() psi4.core.IO method, [1], [2] exp() psi4.core.GaussianShell method, [1], [2] EXPLICIT_HAMILTONIAN (CPHF) exponent() psi4.core.FittedSlaterCorrelationFactor method, [1], [2] extend() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] EXTERN (SCF) EXTERNAL_POTENTIAL_SYMMETRY (GLOBALS) ExternalPotential class in psi4.core, [1] extract_subsets() psi4.core.Molecule method, [1], [2] extrapolation schemes Exvals() psi4.core.OEProp method, [1], [2] Eyvals() psi4.core.OEProp method, [1], [2] Ezvals() psi4.core.OEProp method, [1], [2]

F

F12 class in psi4.core, [1] f12() psi4.core.IntegralFactory method, [1], [2] f12_double_commutator() psi4.core.IntegralFactory method, [1], [2] f12_squared() psi4.core.IntegralFactory method, [1], [2] F12DoubleCommutator class in psi4.core, [1] F12G12 class in psi4.core, [1] f12g12() psi4.core.IntegralFactory method, [1], [2] F12Squared class in psi4.core, [1] Fa() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Fa_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] factory() psi4.core.MintsHelper method, [1], [2] FAIL_ON_MAXITER (SCF) Failure psi4.core.PsiReturnType attribute, [1], [2] FAVG (MCSCF) FAVG_CCSD_T (PSIMRCC) FAVG_START (MCSCF) Fb() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] Fb_subset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] fcharge() psi4.core.Molecule method, [1], [2] FCHK fchk() in module psi4 in module psi4.driver FCHKWriter class in psi4.core, [1] FCI (DETCI) FCI_STRINGS (DETCI) FCICORRELATIONENERGY fcidump() in module psi4.driver fcidump_from_file() in module psi4.driver fcidump_tei_helper() in module psi4.core, [1] FCITOTALENERGY fctldash psi4.driver.EmpiricalDispersion attribute FD_PROJECT (FINDIF) FDDS_Dispersion class in psi4.core, [1] fdisp() psi4.core.FISAPT method, [1], [2] felst() psi4.core.FISAPT method, [1], [2] fexch() psi4.core.FISAPT method, [1], [2] fill() psi4.core.Dimension method, [1], [2] FILTER_GUESS (DETCI) FILTER_GUESS_DET1 (DETCI) FILTER_GUESS_DET2 (DETCI) FILTER_GUESS_SIGN (DETCI) FILTER_ZERO_DET (DETCI) FINAL_GEOM_WRITE (OPTKING) finalize() in module psi4.core, [1] psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] finalize_energy() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] find() psi4.core.FISAPT method, [1], [2] find_approximate_string_matches() in module psi4.driver find_highest_point_group() psi4.core.Molecule method, [1], [2] find_occupation() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] find_point_group() psi4.core.Molecule method, [1], [2] first() psi4.core.AOShellCombinationsIterator method, [1], [2] FISAPT theory FISAPT class in psi4.core, [1] FISAPT_CHARGE_COMPLETENESS (FISAPT) FISAPT_DO_FSAPT (FISAPT) FISAPT_DO_PLOT (FISAPT) FISAPT_FSAPT_EXCH_SCALE (FISAPT) FISAPT_FSAPT_FILEPATH (FISAPT) FISAPT_FSAPT_IND_RESPONSE (FISAPT) FISAPT_FSAPT_IND_SCALE (FISAPT) FISAPT_FSSAPT_FILEPATH (FISAPT) FISAPT_LINK_ASSIGNMENT (FISAPT) FISAPT_LINK_SELECTION (FISAPT) FISAPT_MANUAL_LINKS (FISAPT) FISAPT_MEM_SAFETY_FACTOR (FISAPT) FISAPT_PLOT_FILEPATH (FISAPT) FittedSlaterCorrelationFactor class in psi4.core, [1] FittingMetric class in psi4.core, [1] fix_com() psi4.core.Molecule method, [1], [2] fix_orientation() psi4.core.Molecule method, [1], [2] FIXED_BEND (OPTKING) FIXED_COORD_FORCE_CONSTANT (OPTKING) FIXED_DIHEDRAL (OPTKING) FIXED_DISTANCE (OPTKING) flabel() psi4.core.Molecule method, [1], [2] FLEXIBLE_G_CONVERGENCE (OPTKING) flocalize() psi4.core.FISAPT method, [1], [2] flush_outfile() in module psi4.core, [1] fmass() psi4.core.Molecule method, [1], [2] FNO-CC FNO-CCSD(T) FNO-MP4 FNO-QCISD(T) FNOCC advanced-keywords basic-keywords fnocc() in module psi4.core, [1] FOLLOW_ROOT (DETCI) (MCSCF) (PSIMRCC) FOLLOW_STEP_INCREMENT (SCF) FOLLOW_STEP_SCALE (SCF) FOLLOW_VECTOR (DETCI) force_doccpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] FORCE_RESTART (CCENERGY) force_soccpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] FORCE_TWOCON (MCSCF) form_C() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_cholesky_inverse() psi4.core.FittingMetric method, [1], [2] form_D() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1]

form_eig_inverse() psi4.core.FittingMetric method, [1], [2] form_F() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_fitting_metric() psi4.core.FittingMetric method, [1], [2] form_full_inverse() psi4.core.FittingMetric method, [1], [2] form_G() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_H() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_initial_C() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_initial_F() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_opdm() psi4.core.CIWavefunction method, [1], [2] form_QR_inverse() psi4.core.FittingMetric method, [1], [2] form_rotation_matrix() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] form_Shalf() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] form_symmetry_information() psi4.core.Molecule method, [1], [2] form_tpdm() psi4.core.CIWavefunction method, [1], [2] form_unc_amplitude() psi4.core.FDDS_Dispersion method, [1], [2] form_V() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] format_label() psi4.driver.Table method, [1] format_molecule_for_mol() psi4.core.Molecule method, [1], [2] format_values() psi4.driver.Table method, [1] FRAC_DIIS (SCF) FRAC_LOAD (SCF) FRAC_OCC (SCF) frac_performed_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] FRAC_RENORMALIZE (SCF) frac_renormalize() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] FRAC_START (SCF) FRAC_VAL (SCF) FRAG_MODE (OPTKING) FRAG_REF_ATOMS (OPTKING) FragmentType class in psi4.core, [1] FREEZE_CORE (GLOBALS) (SAPT) freeze_core() psi4.core.FISAPT method, [1], [2] FREEZE_INTERFRAG (OPTKING) FREEZE_INTRAFRAG (OPTKING) freq() see frequency(); freq() in module psi4.driver frequencies() see frequency(); frequencies() in module psi4.driver psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] frequency() setting keywords frequency() in module psi4 in module psi4.driver from_array() psi4.core.Matrix class method, [1], [2] psi4.core.Vector class method, [1], [2] from_arrays() psi4.core.Molecule class method, [1], [2] from_dict() psi4.core.Molecule method, [1], [2] from_file() psi4.core.CCWavefunction static method, [1] psi4.core.CIWavefunction static method, [1] psi4.core.CUHF static method, [1] psi4.core.DFEP2Wavefunction static method, [1] psi4.core.HF static method, [1] psi4.core.RHF static method, [1] psi4.core.ROHF static method, [1] psi4.core.UHF static method, [1] psi4.core.Wavefunction static method, [1], [2] from_list() psi4.core.Dimension class method, [1], [2] psi4.core.Matrix class method, [1], [2] psi4.core.Vector class method, [1], [2] from_schema() psi4.core.Molecule class method, [1], [2] from_serial() psi4.core.Matrix class method, [1], [2] psi4.core.Vector class method, [1], [2] from_string() psi4.core.Molecule class method, [1], [2] Frozen natural orbital coupled cluster Frozen Natural Orbitals FROZEN_BEND (OPTKING) FROZEN_CARTESIAN (OPTKING) FROZEN_DIHEDRAL (OPTKING) FROZEN_DISTANCE (OPTKING) FROZEN_DOCC (GLOBALS) FROZEN_UOCC (GLOBALS) frzcpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] frzvpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] fsymbol() psi4.core.Molecule method, [1], [2] ftrue_atomic_number() psi4.core.Molecule method, [1], [2] Full psi4.core.SaveType attribute, [1], [2] full_geometry() psi4.core.Molecule method, [1], [2] FULL_HESS_EVERY (OPTKING) FULL_MATRIX (CCEOM) full_pg_n() psi4.core.Molecule method, [1], [2] function call geometry optimization gradient hessian vibrational analysis function_index psi4.core.GaussianShell attribute, [1], [2] function_to_center() psi4.core.BasisSet method, [1], [2] function_to_shell() psi4.core.BasisSet method, [1], [2] Functional class in psi4.core, [1] functional() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] functionals functions_local_to_global() psi4.core.BlockOPoints method, [1], [2] fx() psi4.core.Molecule method, [1], [2] fy() psi4.core.Molecule method, [1], [2] fZ() psi4.core.Molecule method, [1], [2] fz() psi4.core.Molecule method, [1], [2] fzc() psi4.core.MOSpace method, [1], [2] fzv() psi4.core.MOSpace method, [1], [2]

G

G_CONVERGENCE (OPTKING) gamma() psi4.core.CharacterTable method, [1], [2] gau2grid GAUGE (CCDENSITY) (CCRESPONSE) Gaussian Formatted Checkpoint GaussianShell class in psi4.core, [1] GaussianType class in psi4.core, [1] gCP GDMA gdma() in module psi4 in module psi4.driver GDMA_LIMIT (GDMA) GDMA_MULTIPOLE_UNITS (GDMA) GDMA_ORIGIN (GDMA) GDMA_RADIUS (GDMA) GDMA_SWITCH (GDMA) gemm() psi4.core.Matrix method, [1], [2] genbas() psi4.core.BasisSet method, [1], [2] general setting keywords general_invert() psi4.core.Matrix method, [1], [2] generate_oei() psi4.core.IntegralTransform method, [1], [2] GEOM_MAXITER (OPTKING) geometry optimization IRC constrained convergence criteria function call minima output transition state geometry optimization, optimization geometry() in module psi4.driver psi4.core.Molecule method, [1], [2] GeometryUnits class in psi4.core, [1] get() psi4.core.IntVector method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] get_active_molecule() in module psi4.core, [1] get_algorithm() psi4.core.FittingMetric method, [1], [2] get_amplitudes() psi4.core.CCWavefunction method, [1], [2] get_AO_core() psi4.core.DFHelper method, [1], [2] get_AO_size() psi4.core.DFHelper method, [1], [2] get_array() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_atomic_point_charges() in module psi4.core, [1] get_basisset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_block() psi4.core.Matrix method, [1], [2] psi4.core.VBase method, [1], [2] psi4.core.Vector method, [1], [2] get_bool() psi4.core.Options method, [1], [2] get_current_module() psi4.core.Options method, [1], [2] get_datadir() in module psi4.core, [1] get_default_namespace() psi4.core.IO method, [1], [2] get_default_path() psi4.core.IOManager method, [1], [2] get_dimension() psi4.core.CIWavefunction method, [1], [2] get_dipole_field_strength() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_double() psi4.core.Options method, [1], [2] get_dpd_id() psi4.core.IntegralTransform method, [1], [2] get_energies() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] get_file_path() psi4.core.IOManager method, [1], [2] get_fragment_charges() psi4.core.Molecule method, [1], [2] get_fragment_multiplicities() psi4.core.Molecule method, [1], [2] get_fragment_types() psi4.core.Molecule method, [1], [2] get_fragments() psi4.core.Molecule method, [1], [2] get_frozen_core_energy() psi4.core.IntegralTransform method, [1], [2] get_full_point_group() psi4.core.Molecule method, [1], [2] get_full_point_group_with_n() psi4.core.Molecule method, [1], [2] get_global_option() in module psi4.core, [1] get_global_option_list() in module psi4.core, [1] get_int() psi4.core.Options method, [1], [2] get_int_vector() psi4.core.Options method, [1], [2] get_keep_dpd_so_ints() psi4.core.IntegralTransform method, [1], [2] get_keep_ht_ints() psi4.core.IntegralTransform method, [1], [2] get_keep_iwl_so_ints() psi4.core.IntegralTransform method, [1], [2] get_legacy_gradient() in module psi4.core, [1] get_legacy_molecule() in module psi4.core, [1] get_local_option() in module psi4.core, [1]

get_memory() in module psi4.core, [1] in module psi4.driver psi4.core.DFHelper method, [1], [2] psi4.core.IntegralTransform method, [1], [2] get_method() psi4.core.DFHelper method, [1], [2] get_metric() psi4.core.FittingMetric method, [1], [2] get_mix_data() psi4.core.LibXCFunctional method, [1], [2] get_MO_core() psi4.core.DFHelper method, [1], [2] get_np_xyzw() psi4.core.VBase method, [1], [2] get_num_threads() in module psi4.core, [1] get_opdm() psi4.core.CIWavefunction method, [1], [2] get_option() in module psi4.core, [1] get_options() in module psi4.core, [1] get_orbitals() psi4.core.CIWavefunction method, [1], [2] get_output_file() in module psi4.core, [1] get_pivots() psi4.core.FittingMetric method, [1], [2] get_print() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.IntegralTransform method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_psio() psi4.core.IntegralTransform method, [1], [2] get_reverse_pivots() psi4.core.FittingMetric method, [1], [2] get_schwarz_cutoff() psi4.core.DFHelper method, [1], [2] get_scratch_filename() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_space_size() psi4.core.DFHelper method, [1], [2] get_str() psi4.core.Options method, [1], [2] get_tei_already_presorted() psi4.core.IntegralTransform method, [1], [2] get_tensor() psi4.core.DFHelper method, [1], [2] get_tensor_shape() psi4.core.DFHelper method, [1], [2] get_tensor_size() psi4.core.DFHelper method, [1], [2] get_tpdm() psi4.core.CIWavefunction method, [1], [2] get_variable() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.Molecule method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] get_writer_file_prefix() in module psi4.core, [1] getFromDict() in module psi4.driver getpid() psi4.core.IO method, [1], [2] Ghost psi4.core.FragmentType attribute, [1], [2] Ghost Atoms git_version() in module psi4.core, [1] grac_alpha() psi4.core.SuperFunctional method, [1], [2] grac_beta() psi4.core.SuperFunctional method, [1], [2] grac_shift() psi4.core.SuperFunctional method, [1], [2] gradient function call gradient() in module psi4 in module psi4.driver psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SOMCSCF method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] gradient_rms() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] GRADIENT_WRITE (FINDIF) grid() psi4.core.VBase method, [1], [2] group() psi4.core.CorrelationTable method, [1], [2] GUESS (SCF) guess() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] guess_Ca() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] guess_Cb() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] GUESS_MIX (SCF) GUESS_PERSIST (SCF) GUESS_R_CONVERGENCE (DCFT) GUESS_VECTOR (DETCI)

H

H() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] H0_BLOCK_COUPLING (DETCI) H0_BLOCK_COUPLING_SIZE (DETCI) H0_BLOCKSIZE (DETCI) H0_GUESS_SIZE (DETCI) H_approx_diag() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] H_BOND_CONNECT (OPTKING) H_GUESS_EVERY (OPTKING) H_UPDATE_DEN_TOL (OPTKING) hamiltonian() psi4.core.CIWavefunction method, [1], [2] harmonic vibrational analysis, vibrational analysis, thermochemical analysis Hartree--Fock has_array_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] has_ECP() psi4.core.BasisSet method, [1], [2] has_global_option_changed() in module psi4.core, [1] has_local_option_changed() in module psi4.core, [1] has_option_changed() in module psi4.core, [1] has_puream() psi4.core.BasisSet method, [1], [2] has_scalar_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2]

has_variable() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] HBC6 module, [1] HD_AVG (DETCI) HD_OTF (DETCI) Hd_vector() psi4.core.CIWavefunction method, [1], [2] HEFF4 (PSIMRCC) HEFF_PRINT (PSIMRCC) hermitivitize() psi4.core.Matrix method, [1], [2] hermitize() psi4.core.Matrix method, [1], [2] HESS_TYPE (DFOCC) HESS_UPDATE (OPTKING) HESS_UPDATE_LIMIT (OPTKING) HESS_UPDATE_LIMIT_MAX (OPTKING) HESS_UPDATE_LIMIT_SCALE (OPTKING) HESS_UPDATE_USE_LAST (OPTKING) hessian function call hessian() in module psi4 in module psi4.driver psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] HESSIAN_WRITE (FINDIF) HF class in psi4.core, [1] HFTOTALENERGY hold_met() psi4.core.DFHelper method, [1], [2] HOST, [1] HSG module, [1] HTBH module, [1] HTR40 module, [1]

I

i() psi4.core.SymmetryOperation method, [1], [2] ICORE (DETCI) id() psi4.core.OrbitalSpace method, [1], [2] IDAMAX() in module psi4.core, [1] identity() psi4.core.Matrix method, [1], [2] Idfmo() psi4.core.DFTensor method, [1], [2] IGNORE_TAU (DCFT) Imo() psi4.core.DFTensor method, [1], [2] ind() psi4.core.FISAPT method, [1], [2] inertia_tensor() psi4.core.Molecule method, [1], [2] init() psi4.core.Dimension method, [1], [2] init_io_files() psi4.core.CIVector method, [1], [2] initialize() in module psi4.core, [1] psi4.core.CUHF method, [1] psi4.core.DFHelper method, [1], [2] psi4.core.HF method, [1], [2] psi4.core.IntegralTransform method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] initialize_gtfock_jk() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] initialize_jk() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] initialized_diis_manager_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] input_units_to_au() psi4.core.Molecule method, [1], [2] insert() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] install_instructions psi4.driver.PastureRequiredError attribute installing INTCOS_GENERATE_EXIT (OPTKING) integral() psi4.core.MintsHelper method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] INTEGRAL_CUTOFF (DFOCC) INTEGRAL_PACKAGE (GLOBALS) IntegralFactory class in psi4.core, [1] integrals, [1] integrals() psi4.core.MintsHelper method, [1], [2] integrals_erf() psi4.core.MintsHelper method, [1], [2] integrals_erfc() psi4.core.MintsHelper method, [1], [2] IntegralTransform class in psi4.core, [1] IntegralTransform.FrozenOrbitals class in psi4.core, [1] IntegralTransform.HalfTrans class in psi4.core, [1] IntegralTransform.MOOrdering class in psi4.core, [1] IntegralTransform.OutputType class in psi4.core, [1] IntegralTransform.SpinType class in psi4.core, [1] IntegralTransform.TransformationType class in psi4.core, [1] INTERFRAG_DIST_INV (OPTKING) INTERFRAG_HESS (OPTKING)

INTERFRAG_MODE (OPTKING) INTERFRAG_STEP_LIMIT (OPTKING) INTERFRAGMENT_CONNECT (OPTKING) INTERNAL_ROTATIONS (MCSCF) INTRAFRAG_HESS (OPTKING) INTRAFRAG_STEP_LIMIT (OPTKING) INTRAFRAG_STEP_LIMIT_MAX (OPTKING) INTRAFRAG_STEP_LIMIT_MIN (OPTKING) INTS_TOLERANCE (CCDENSITY) (DCFT) (DFMP2) (FISAPT) (MRCC) (SAPT) (SCF) IntVector class in psi4.core, [1] invert() psi4.core.Matrix method, [1], [2] IO class in psi4.core, [1] IOManager class in psi4.core, [1] IP_POLES (OCC) IRC geometry optimization IRC_DIRECTION (OPTKING) IRC_STEP_SIZE (OPTKING) IRC_STOP (OPTKING) IrreducibleRepresentation class in psi4.core, [1] irrep() psi4.core.CdSalc method, [1], [2] irrep_index() psi4.core.CdSalc method, [1], [2] irrep_labels() psi4.core.Molecule method, [1], [2] is_c_hybrid() psi4.core.SuperFunctional method, [1], [2] is_c_lrc() psi4.core.SuperFunctional method, [1], [2] is_c_scs_hybrid() psi4.core.SuperFunctional method, [1], [2] is_cartesian() psi4.core.GaussianShell method, [1], [2] is_done() psi4.core.AOShellCombinationsIterator method, [1], [2] is_gga() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] is_inverted() psi4.core.FittingMetric method, [1], [2] is_libxc_func() psi4.core.SuperFunctional method, [1], [2] is_lrc() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] is_meta() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] is_poisson() psi4.core.FittingMetric method, [1], [2] is_pure() psi4.core.GaussianShell method, [1], [2] is_variable() psi4.core.Molecule method, [1], [2] is_x_hybrid() psi4.core.SuperFunctional method, [1], [2] is_x_lrc() psi4.core.SuperFunctional method, [1], [2] Isotopes ISTOP (DETCI) iteration_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] iterations() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] IWLAndDPD psi4.core.IntegralTransform.OutputType attribute, [1] IWLOnly psi4.core.IntegralTransform.OutputType attribute, [1]

J

J() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] JK class in psi4.core, [1] jk() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1]

JOBTYPE (CCLAMBDA) join_path() in module psi4.driver JSCH module, [1]

K

K() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] KEEP_INTCOS (OPTKING) keywords anharmonicity(), setting cbs(), setting cp, setting database(), setting energy(), setting frequency(), setting general, setting molecule, setting optimize(), setting properties(), setting vmfc, setting

kinetic() psi4.core.FISAPT method, [1], [2] kinetic_grad() psi4.core.MintsHelper method, [1], [2] KineticInt class in psi4.core, [1]

L

L psi4.core.BoysLocalizer attribute, [1] psi4.core.Localizer attribute, [1], [2] psi4.core.PMLocalizer attribute, [1] label() psi4.core.Molecule method, [1], [2] psi4.core.MOSpace method, [1], [2] LaplaceDenominator class in psi4.core, [1] LCC2(+LMP2)TOTALENERGY LCCSD LCCSD(+LMP2)TOTALENERGY legacy_frequencies() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] legacy_wavefunction() in module psi4.core, [1] LEVEL_SHIFT (DFOCC) (MCSCF) (OCC) levenshtein() in module psi4.driver LIBEFP Libint Libxc LibXCFunctional class in psi4.core, [1] license LINEAR (CCRESPONSE) LINEQ_SOLVER (DFOCC) (OCC) LINESEARCH_STATIC_MAX (OPTKING) LINESEARCH_STATIC_MIN (OPTKING) LINESEARCH_STATIC_N (OPTKING) LITERAL_CFOUR (GLOBALS) load() psi4.core.Matrix method, [1], [2] load_mpqc() psi4.core.Matrix method, [1], [2] LOCAL (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) LOCAL_CONVERGENCE (FISAPT) (SCF)

LOCAL_CPHF_CUTOFF (CCENERGY) (CCLAMBDA) (CCRESPONSE) LOCAL_CUTOFF (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) LOCAL_DO_SINGLES (CCEOM) LOCAL_FILTER_SINGLES (CCEOM) (CCLAMBDA) (CCRESPONSE) LOCAL_GHOST (CCEOM) LOCAL_IBO_CONDITION (FISAPT) LOCAL_IBO_POWER (FISAPT) LOCAL_IBO_STARS (FISAPT) LOCAL_IBO_STARS_COMPLETENESS (FISAPT) LOCAL_IBO_USE_STARS (FISAPT) LOCAL_MAXITER (FISAPT) (SCF) LOCAL_METHOD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) LOCAL_PAIRDEF (CCENERGY) (CCLAMBDA) (CCRESPONSE) LOCAL_PRECONDITIONER (CCEOM) LOCAL_USE_GHOSTS (FISAPT) LOCAL_WEAKP (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) localize() psi4.core.BoysLocalizer method, [1] psi4.core.FISAPT method, [1], [2] psi4.core.Localizer method, [1], [2] psi4.core.PMLocalizer method, [1] Localizer class in psi4.core, [1] LOCK_SINGLET (PSIMRCC) LowerTriangle psi4.core.SaveType attribute, [1], [2] lsda_cutoff() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] LSE (DETCI) LSE_COLLAPSE (DETCI) LSE_TOLERANCE (DETCI)

M

MADMP2_SLEEP (DFMP2) make_filename() psi4.core.BasisSet method, [1], [2] MakeAndKeep psi4.core.IntegralTransform.HalfTrans attribute, [1] MakeAndNuke psi4.core.IntegralTransform.HalfTrans attribute, [1] ManagedMethodError mark_file_for_retention() psi4.core.IOManager method, [1], [2] mass() psi4.core.Molecule method, [1], [2] mass_number() psi4.core.Molecule method, [1], [2] MAT_NUM_COLUMN_PRINT (GLOBALS) MATH_ROOT matrices() psi4.core.FISAPT method, [1], [2] Matrix class in psi4.core, [1] matrix() psi4.core.CdSalcList method, [1], [2] psi4.core.SymmetryOperation method, [1], [2] matrix_irrep() psi4.core.CdSalcList method, [1], [2] MatrixFactory class in psi4.core, [1] max() psi4.core.Dimension method, [1], [2] max_am() psi4.core.BasisSet method, [1], [2] MAX_ATTEMPTS (SCF) MAX_CCD_DIISVECS (SAPT) MAX_DISP_G_CONVERGENCE (OPTKING) MAX_ENERGY_G_CONVERGENCE (OPTKING) MAX_FORCE_G_CONVERGENCE (OPTKING) max_function_per_shell() psi4.core.BasisSet method, [1], [2] max_functions() psi4.core.BasisFunctions method, [1], [2] psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] MAX_MEM_BUF (SCF) MAX_MOGRAD_CONVERGENCE (DFOCC) (OCC) max_nprimitive() psi4.core.BasisSet method, [1], [2] MAX_NUM_VECS (DETCI) max_points() psi4.core.BasisFunctions method, [1], [2] psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UKSFunctions method, [1] MAXITER (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCFT) (FISAPT) (FNOCC) (MCSCF) (PSIMRCC) (SAPT) (SCF) maxR() psi4.core.BasisExtents method, [1], [2] mcscf() in module psi4.core, [1] MCSCF_ALGORITHM (DETCI) MCSCF_CI_CLEANUP (DETCI) MCSCF_DIIS_ERROR_TYPE (DETCI) MCSCF_DIIS_FREQ (DETCI) MCSCF_DIIS_MAX_VECS (DETCI) MCSCF_DIIS_START (DETCI) MCSCF_DPD_CLEANUP (DETCI) MCSCF_E_CONVERGENCE (DETCI) MCSCF_GUESS (DETCI) MCSCF_MAX_ROT (DETCI) MCSCF_MAXITER (DETCI) mcscf_object() psi4.core.CIWavefunction method, [1], [2] MCSCF_R_CONVERGENCE (DETCI) MCSCF_ROTATE (DETCI) MCSCF_SO_START_E (DETCI) MCSCF_SO_START_GRAD (DETCI) MCSCF_TYPE (DETCI) MemDFJK class in psi4.core, [1] memory MEMORY (ADC) memory_estimate() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] meta_cutoff() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] method alias adding new metric() psi4.core.FDDS_Dispersion method, [1], [2] metric_inv() psi4.core.FDDS_Dispersion method, [1], [2] MIN_CCD_DIISVECS (SAPT) MINAO_BASIS (FISAPT) MintsHelper class in psi4.core, [1] MIXED (DETCI) MIXED4 (DETCI) Mk-MRCC MKL_NUM_THREADS MKL_ROOT MO_DIIS_NUM_VECS (DFOCC) (OCC) mo_erf_eri() psi4.core.MintsHelper method, [1], [2] mo_eri() psi4.core.MintsHelper method, [1], [2] mo_extents() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] mo_f12() psi4.core.MintsHelper method, [1], [2] mo_f12_double_commutator() psi4.core.MintsHelper method, [1], [2] mo_f12_squared() psi4.core.MintsHelper method, [1], [2] mo_f12g12() psi4.core.MintsHelper method, [1], [2] MO_MAXITER (DFOCC) (OCC) mo_oei_deriv1() psi4.core.MintsHelper method, [1], [2] mo_oei_deriv2() psi4.core.MintsHelper method, [1], [2] MO_READ (MCSCF) (OCC) MO_RELAX (DCFT) mo_spin_eri() psi4.core.MintsHelper method, [1], [2] MO_STEP_MAX (DFOCC) (OCC) mo_tei_deriv1() psi4.core.MintsHelper method, [1], [2] mo_tei_deriv2() psi4.core.MintsHelper method, [1], [2] mo_transform() psi4.core.MintsHelper method, [1], [2] MO_WRITE (OCC) MODULE (CPHF)

moFa() psi4.core.ROHF method, [1], [2] moFb() psi4.core.ROHF method, [1], [2] moFeff() psi4.core.ROHF method, [1], [2] MOGRAD_DAMPING (OCC) Molden molden() in module psi4 in module psi4.driver MOLDEN_WITH_VIRTUAL (GLOBALS) MOLDEN_WRITE (DCFT) (DFOCC) (SCF) MoldenWriter class in psi4.core, [1] molecular_charge() psi4.core.Molecule method, [1], [2] MolecularGrid class in psi4.core, [1] molecule EFP PubChem charge ghost isotope multiple fragments multiple in input file multiplicity no_reorient setting keywords specification symmetry units Molecule class in psi4.core, [1] molecule() psi4.core.BasisSet method, [1], [2] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.FISAPT method, [1], [2] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] molecule_from_arrays in module psi4.driver molecule_from_schema in module psi4.driver molecule_from_string in module psi4.driver molecule_get_attr() in module psi4.driver molecule_set_attr() in module psi4.driver MOM MOM_excited_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] MOM_OCC (SCF) MOM_performed_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] MOM_START (SCF) MOM_VIR (SCF) MONTAGE MOSpace class in psi4.core, [1] move_atom() psi4.core.BasisSet method, [1], [2] move_to_com() psi4.core.Molecule method, [1], [2] MOWriter class in psi4.core, [1] MP2 density-fitting MP2.5CORRELATIONENERGY MP2.5TOTALENERGY MP2_AMP_TYPE (DFOCC) MP2_AMPS_PRINT (CCENERGY) MP2_CCSD_METHOD (PSIMRCC) MP2_GUESS (PSIMRCC) MP2_OS_SCALE (CCENERGY) (DFMP2) (DFOCC) (OCC) MP2_SCALE_OS (FNOCC) MP2_SCALE_SS (FNOCC) MP2_SOS_SCALE (DFOCC) (OCC) MP2_SOS_SCALE2 (DFOCC) (OCC) MP2_SS_SCALE (CCENERGY) (DFMP2) (DFOCC) (OCC) MP2_TYPE (GLOBALS) MP2CORRELATIONENERGY MP2TOTALENERGY MP3CORRELATIONENERGY MP3TOTALENERGY MP4 MP4(SDQ)CORRELATIONENERGY MP4(SDQ)TOTALENERGY MP4(SDTQ)CORRELATIONENERGY MP4(SDTQ)TOTALENERGY MP4(T)CORRECTIONENERGY MP4CORRELATIONENERGY MP4TOTALENERGY MP_TYPE (GLOBALS) MPN (DETCI) MPN_ORDER_SAVE (DETCI) MPN_SCHMIDT (DETCI) MPN_WIGNER (DETCI) MPnCORRELATIONENERGY MPnTOTALENERGY MRCC mrcc_generate_input() in module psi4.core, [1] MRCC_LEVEL (MRCC) mrcc_load_densities() in module psi4.core, [1] MRCC_METHOD (MRCC) MRCC_NUM_DOUBLET_ROOTS (MRCC) MRCC_NUM_SINGLET_ROOTS (MRCC) MRCC_NUM_TRIPLET_ROOTS (MRCC) MRCC_OMP_NUM_THREADS (MRCC) MRCC_RESTART (MRCC) MS0 (DETCI) msg_tmpl psi4.driver.PastureRequiredError attribute multiplicity molecule multiplicity() psi4.core.Molecule method, [1], [2] MultipoleInt class in psi4.core, [1] MultipoleSymmetry class in psi4.core, [1] multireference

N

n() psi4.core.CorrelationTable method, [1], [2] psi4.core.Dimension method, [1], [2] n_ecp_core() psi4.core.BasisSet method, [1], [2] n_frozen_core() psi4.core.BasisSet method, [1], [2] NablaInt class in psi4.core, [1] nallatom() psi4.core.Molecule method, [1], [2] nalpha() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nalphapi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] name psi4.core.Dimension attribute, [1], [2] psi4.core.Matrix attribute, [1], [2] psi4.core.Vector attribute, [1], [2] name() psi4.core.BasisSet method, [1], [2] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.HF method, [1] psi4.core.JK method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.MemDFJK method, [1] psi4.core.Molecule method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nao() psi4.core.BasisSet method, [1], [2] NAT_ORBS (DETCI) (DFOCC) (FNOCC) (OCC) NAT_ORBS_T2 (SAPT) NAT_ORBS_T3 (SAPT) NAT_ORBS_V4 (SAPT) natom() psi4.core.Molecule method, [1], [2] NBC10 module, [1] nbeta() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nbetapi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nbf() psi4.core.BasisSet method, [1], [2] psi4.core.MintsHelper method, [1], [2] nblocks() psi4.core.VBase method, [1], [2] NBODY(i,j,...,k)@(a,b,...,c)TOTALENERGY nbody_gufunc() in module psi4.driver.driver_nbody NBOWriter class in psi4.core, [1] ncartesian psi4.core.GaussianShell attribute, [1], [2] ncd() psi4.core.CdSalcList method, [1], [2] ncenter psi4.core.GaussianShell attribute, [1], [2] ndet() psi4.core.CIWavefunction method, [1], [2] needs_grac() psi4.core.SuperFunctional method, [1], [2] needs_vv10() psi4.core.SuperFunctional method, [1], [2] needs_xc() psi4.core.SuperFunctional method, [1], [2] new_civector() psi4.core.CIWavefunction method, [1], [2] NEW_TRIPLES (CCENERGY) (CCEOM) NEWTON_CONVERGENCE (ADC) next() psi4.core.AOShellCombinationsIterator method, [1], [2] nfragments() psi4.core.Molecule method, [1], [2] nfrzc() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nfunction psi4.core.GaussianShell attribute, [1], [2] ngamma() psi4.core.CorrelationTable method, [1], [2] NHTBH module, [1] nil() psi4.core.MOSpace method, [1], [2]

nirrep() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.CdSalcList method, [1], [2] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.IntVector method, [1], [2] psi4.core.IntegralTransform method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Vector method, [1], [2] psi4.core.Wavefunction method, [1], [2] NL_DISPERSION_PARAMETERS (SCF) nmo() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nmopi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] NO_DFILE (DETCI) no_occupations() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] no_reorient molecule NO_SINGLES (PSIMRCC) None psi4.core.IntegralTransform.FrozenOrbitals attribute, [1] norm() psi4.core.CIVector method, [1], [2] psi4.core.Vector3 method, [1], [2] NORM_TOLERANCE (ADC) NORMAL_MODES_WRITE (FINDIF) normalize() psi4.core.Vector3 method, [1], [2] Normalized psi4.core.PrimitiveType attribute, [1], [2] np psi4.core.CIVector attribute, [1], [2] psi4.core.Matrix attribute, [1], [2] psi4.core.Vector attribute, [1], [2] np_read() psi4.core.Matrix class method, [1], [2] psi4.core.Vector class method, [1], [2] np_write() psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] nph psi4.core.Matrix attribute, [1], [2] psi4.core.Vector attribute, [1], [2] npoints() psi4.core.BlockOPoints method, [1], [2] psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] nprimitive psi4.core.GaussianShell attribute, [1], [2] nprimitive() psi4.core.BasisSet method, [1], [2] nshell() psi4.core.BasisSet method, [1], [2] nshell_on_center() psi4.core.BasisSet method, [1], [2] nso() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nsopi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] nuclear() psi4.core.FISAPT method, [1], [2] nuclear_dipole() psi4.core.Molecule method, [1], [2] nuclear_repulsion_energy() psi4.core.Molecule method, [1], [2] nuclear_repulsion_energy_deriv1() psi4.core.Molecule method, [1], [2] nuclear_repulsion_energy_deriv2() psi4.core.Molecule method, [1], [2] NUCLEARREPULSIONENERGY NUM_AMPS_PRINT (ADC) (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DETCI) NUM_DETS_PRINT (DETCI) NUM_FROZEN_DOCC (GLOBALS) NUM_FROZEN_UOCC (GLOBALS) NUM_INIT_VECS (DETCI) NUM_ROOTS (DETCI) NumPy

O

occ() in module psi4.core, [1] psi4.core.MOSpace method, [1], [2] OCC_ORBS_PRINT (DFOCC) (OCC) OCC_PERCENTAGE (FNOCC) OCC_TOLERANCE (FNOCC) (SAPT) OccAndVir psi4.core.IntegralTransform.FrozenOrbitals attribute, [1] OccOnly psi4.core.IntegralTransform.FrozenOrbitals attribute, [1] occupation_a() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] occupation_b() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] OCEPA(0)CORRELATIONENERGY OCEPA(0)TOTALENERGY ODC_GUESS (DCFT) OEProp theory OEProp class in psi4.core, [1] OEPROP (DFOCC) (OCC) oeprop() in module psi4 in module psi4.driver OFFDIAGONAL_CCSD_T (PSIMRCC) OLCCD setting keywords theory OMEGA (CCRESPONSE) omega() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] OMEGA_ERF (MINTS) OMP2 setting keywords theory OMP2.5 setting keywords OMP2CORRELATIONENERGY OMP2TOTALENERGY OMP3 setting keywords theory OMP3CORRELATIONENERGY OMP3TOTALENERGY OMP_NESTED, [1] OMP_NUM_THREADS, [1], [2], [3], [4], [5], [6], [7], [8] ONE-ELECTRONENERGY one_electron_integrals() psi4.core.MintsHelper method, [1], [2] OneBodyAOInt class in psi4.core, [1] onel_Hx() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] ONEPDM (CCDENSITY) (DFMP2) ONEPDM_GRID_CUTOFF (CCDENSITY) ONEPDM_GRID_DUMP (CCDENSITY) ONEPDM_GRID_STEPSIZE (CCDENSITY) ONEPOT_GRID_READ (SCF) OO_SCALE (DFOCC) OPDM (DETCI) opdm() psi4.core.CIWavefunction method, [1], [2] OPDM_RELAX (CCDENSITY) (DFMP2)

open() psi4.core.IO method, [1], [2] open_check() psi4.core.IO method, [1], [2] operate() psi4.core.SymmetryOperation method, [1], [2] opt() see optimize() opt() in module psi4.driver opt_clean() in module psi4.core, [1] OPT_COORDINATES (OPTKING) OPT_METHOD (DFOCC) (OCC) OPT_TYPE (OPTKING) OptimizationConvergenceError optimize() setting keywords optimize() in module psi4 in module psi4.driver option_exists_in_module() in module psi4.core, [1] Options class in psi4.core, [1] optking() in module psi4.core, [1] ORB_OPT (DFOCC) (OCC) ORB_RESP_SOLVER (DFOCC) (OCC) Orbital-Optimized Methods theory Orbital-Optimized Methods, OLCCD Orbital-Optimized Methods, OMP2 Orbital-Optimized Methods, OMP2.5 Orbital-Optimized Methods, OMP3 ORBITAL_LEVEL_SHIFT (DCFT) orbital_values() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] OrbitalSpace class in psi4.core, [1] order() psi4.core.CharacterTable method, [1], [2] psi4.core.PointGroup method, [1], [2] ordered_params psi4.driver.EmpiricalDispersion attribute orientation() psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] orientation_fixed() psi4.core.Molecule method, [1], [2] origin psi4.core.AngularMomentumInt attribute, [1] psi4.core.DipoleInt attribute, [1] psi4.core.ElectricFieldInt attribute, [1] psi4.core.ElectrostaticInt attribute, [1] psi4.core.KineticInt attribute, [1] psi4.core.MultipoleInt attribute, [1] psi4.core.NablaInt attribute, [1] psi4.core.OneBodyAOInt attribute, [1], [2] psi4.core.OverlapInt attribute, [1] psi4.core.PotentialInt attribute, [1] psi4.core.PseudospectralInt attribute, [1] psi4.core.QuadrupoleInt attribute, [1] psi4.core.TracelessQuadrupoleInt attribute, [1] original_coef() psi4.core.GaussianShell method, [1], [2] ORTH_TYPE (DFOCC) (OCC) outfile_name() in module psi4.core, [1] output SAPT cbs() database() geometry optimization vibrational analysis overlap() psi4.core.FISAPT method, [1], [2] overlap_3c() psi4.core.IntegralFactory method, [1], [2] OVERLAP_CHECK (CCEOM) overlap_grad() psi4.core.MintsHelper method, [1], [2] OverlapInt class in psi4.core, [1]

P

p psi4.core.AOShellCombinationsIterator attribute, [1], [2] P (THERMO) PAIR_ENERGIES_PRINT (CCENERGY) PARALLEL (SCF) parallel operation ParsingError partial_cholesky_factorize() psi4.core.Matrix method, [1], [2] partition() psi4.core.FISAPT method, [1], [2] pasture_required_modules psi4.driver.PastureRequiredError attribute PastureRequiredError PATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], [24], [25], [26], [27], [28], [29], [30], [31], [32], [33] PBS queueing system PCG_BETA_TYPE (DFOCC) (OCC) PCG_CONVERGENCE (DFOCC) (OCC) PCG_MAXITER (DFOCC) (OCC) PCM Using PCM PCM (GLOBALS) PCM_CC_TYPE (PCM) PCM_enabled() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] pcm_helper() in module psi4.driver PCM_SCF_TYPE (PCM) PCMSolver PCMSOLVER_PARSED_FNAME (PCM) PEP1 PERTURB_CBS (PSIMRCC) PERTURB_CBS_COUPLING (PSIMRCC) PERTURB_DIPOLE (SCF) perturb_grad() psi4.core.MintsHelper method, [1], [2] PERTURB_H (SCF) PERTURB_MAGNITUDE (DETCI) (SCF) PERTURB_WITH (SCF) petite_list() psi4.core.MintsHelper method, [1], [2] psi4.core.SOBasisSet method, [1], [2] petite_list1() psi4.core.MintsHelper method, [1], [2] PetiteList class in psi4.core, [1] PHI_POINTS (SCF) physconst physical constants pitzer_to_ci_order_onel() psi4.core.CIWavefunction method, [1], [2] pitzer_to_ci_order_twoel() psi4.core.CIWavefunction method, [1], [2] PitzerOrder psi4.core.IntegralTransform.MOOrdering attribute, [1] PK_ALGO (SCF) PK_ALL_NONSYM (SCF) PK_MAX_BUCKETS (SCF) PK_NO_INCORE (SCF) play() psi4.core.MintsHelper method, [1], [2] plugin() in module psi4.core, [1] plugin_close() in module psi4.core, [1] plugin_close_all() in module psi4.core, [1] plugin_load() in module psi4.core, [1] PMLocalizer class in psi4.core, [1] point_group() psi4.core.Molecule method, [1], [2] point_values() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] PointFunctions class in psi4.core, [1] PointGroup class in psi4.core, [1] POINTS (FINDIF) POLE_MAXITER (ADC) pop() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] populateExtern() psi4.driver.QMMM method, [1] potential_grad() psi4.core.MintsHelper method, [1], [2] PotentialInt class in psi4.core, [1] power() psi4.core.Matrix method, [1], [2] PPL_TYPE (DFOCC) PR (ADC) PRECONDITIONER (DETCI) prepare_options_for_module() in module psi4.core, [1] prerequisites presort_so_tei() psi4.core.IntegralTransform method, [1], [2] PrimitiveType class in psi4.core, [1] PRINT (CPHF) (EFP) (GLOBALS) (SAPT) print() psi4.core.DFTGrid method, [1] psi4.core.MolecularGrid method, [1], [2] psi4.core.PetiteList method, [1], [2] print_atom_vector() psi4.core.Matrix method, [1], [2] PRINT_BASIS (SCF) print_bond_angles() psi4.core.Molecule method, [1], [2] print_cluster() psi4.core.Molecule method, [1], [2] print_detail() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] print_detail_out() psi4.core.BasisSet method, [1], [2] print_distances() psi4.core.Molecule method, [1], [2] print_dpd_lookup() psi4.core.IntegralTransform method, [1], [2] print_energies() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] print_energy() psi4.core.Dispersion method, [1], [2] print_global_options() in module psi4.core, [1] psi4.core.Options method, [1], [2] print_gradient() psi4.core.Dispersion method, [1], [2] print_header() psi4.core.CUHF method, [1] psi4.core.DFHelper method, [1], [2] psi4.core.FISAPT method, [1], [2] psi4.core.HF method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2]

print_hessian() psi4.core.Dispersion method, [1], [2] print_in_input_format() psi4.core.Molecule method, [1], [2] print_module_options() psi4.core.Options method, [1], [2] PRINT_MOS (SCF) PRINT_NOONS (GLOBALS) PRINT_OPT_PARAMS (OPTKING) print_options() in module psi4.core, [1] print_orbitals() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] print_out() in module psi4.core, [1] psi4.core.BasisSet method, [1], [2] psi4.core.BlockOPoints method, [1], [2] psi4.core.CdSalc method, [1], [2] psi4.core.CdSalcList method, [1], [2] psi4.core.Dimension method, [1], [2] psi4.core.Dispersion method, [1], [2] psi4.core.ExternalPotential method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.IOManager method, [1], [2] psi4.core.IntVector method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.Matrix method, [1], [2] psi4.core.Molecule method, [1], [2] psi4.core.OrbitalSpace method, [1], [2] psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UKSFunctions method, [1] psi4.core.Vector method, [1], [2] psi4.driver.EmpiricalDispersion method, [1] print_out_in_angstrom() psi4.core.Molecule method, [1], [2] print_out_in_bohr() psi4.core.Molecule method, [1], [2] print_out_of_planes() psi4.core.Molecule method, [1], [2] print_preiterations() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] print_rotational_constants() psi4.core.Molecule method, [1], [2] print_stderr() in module psi4.driver print_stdout() in module psi4.driver print_trailer() psi4.core.FISAPT method, [1], [2] PRINT_TRAJECTORY_XYZ_FILE (OPTKING) print_variables() in module psi4.core, [1] print_vector() psi4.core.CIWavefunction method, [1], [2] PROCESS_GRID (SCF) process_input() in module psi4.driver project_densities() psi4.core.FDDS_Dispersion method, [1], [2] Prop class in psi4.core, [1] prop() see properties() prop() in module psi4.driver PROP_ALL (CCDENSITY) (CCLAMBDA) PROP_ROOT (CCDENSITY) (CCEOM) (CCLAMBDA) PROP_SYM (CCDENSITY) (CCEOM) (CCLAMBDA) PROPERTIES (GLOBALS) properties() setting keywords properties() in module psi4 in module psi4.driver psi4.core.VBase method, [1], [2] PROPERTIES_ORIGIN (GLOBALS) PROPERTY (CCENERGY) (CCRESPONSE) provenance() psi4.core.Molecule method, [1], [2] pseudoinverse() psi4.core.Matrix method, [1], [2] PseudospectralInt class in psi4.core, [1] psi4 command line option -V, --version -a, --append -h, --help -i <filename>, --input <filename> -k, --skip-preprocessor -l <name>, --psidatadir <name> -m, --messy -n <threads>, --nthread <threads> -o <filename>, --output <filename> -p <prefix>, --prefix <prefix> -s <name>, --scratch <name> -v, --verbose psi4.core module psi4.driver module psi4rc PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11] psi_top_srcdir() in module psi4.core, [1] psiclean() psi4.core.IOManager method, [1], [2] PSIDATADIR, [1], [2], [3], [4] PsiException PsiImportError psimrcc() in module psi4.core, [1] psioh PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18], [19] psirc PsiReturnType class in psi4.core, [1] PT_ENERGY (PSIMRCC) PubChem Pure psi4.core.GaussianType attribute, [1], [2] PUREAM (GLOBALS) push_back_external_potential() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] PYTHONPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9]

Q

q psi4.core.AOShellCombinationsIterator attribute, [1], [2] QC_COUPLING (DCFT) QC_MODULE (GLOBALS) QC_TYPE (DCFT) QCHF (DFOCC) (SCF) QCISD(T) QCISD(T)CORRELATIONENERGY QCISD(T)TOTALENERGY QCISDCORRELATIONENERGY QCISDTOTALENERGY

QMEFP (EFP) QMMM class in psi4.driver Qmo() psi4.core.DFTensor method, [1], [2] Qoo() psi4.core.DFTensor method, [1], [2] Qov() psi4.core.DFTensor method, [1], [2] Qso() psi4.core.DFTensor method, [1], [2] QTOrder psi4.core.IntegralTransform.MOOrdering attribute, [1] quadrature_values() psi4.core.VBase method, [1], [2] QuadrupoleInt class in psi4.core, [1] query_libxc() psi4.core.LibXCFunctional method, [1], [2] Qvv() psi4.core.DFTensor method, [1], [2]

R

r psi4.core.AOShellCombinationsIterator attribute, [1], [2] R4S (DETCI) R_CONVERGENCE (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCFT) (DETCI) (DFOCC) (FNOCC) (OCC) (PSIMRCC) R_POINTS (SCF) RADIUS (SCF) RAS1 (GLOBALS) RAS2 (GLOBALS) RAS3 (GLOBALS) RAS34_MAX (DETCI) RAS3_MAX (DETCI) RAS4 (GLOBALS) RAS4_MAX (DETCI) raw_compute_properties() psi4.core.CubeProperties method, [1], [2] raw_plot() psi4.core.FISAPT method, [1], [2] read() psi4.core.CIVector method, [1], [2] read_globals() psi4.core.Options method, [1], [2] READ_SCF_3INDEX (DFOCC) ReadAndKeep psi4.core.IntegralTransform.HalfTrans attribute, [1] ReadAndNuke psi4.core.IntegralTransform.HalfTrans attribute, [1] Real psi4.core.FragmentType attribute, [1], [2] REFERENCE (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCRESPONSE) (CCTRANSORT) (CCTRIPLES) (DCFT) (DETCI) (MCSCF) (SCF) REFERENCE_SYM (DETCI) reference_wavefunction() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] refresh() psi4.core.BlockOPoints method, [1], [2] REG_PARAM (DFOCC) REGULARIZATION (DFOCC) rehash() psi4.core.IO method, [1], [2] reinterpret_coordentry() psi4.core.Molecule method, [1], [2] relativistic RELATIVISTIC (GLOBALS) RELAX_GUESS_ORBITALS (DCFT) RELAX_TAU (DCFT) RELAXED (OCC) remove() psi4.core.BSVec method, [1], [2] psi4.core.VectorMatrix method, [1], [2] remove_symmetry() psi4.core.Matrix method, [1], [2] reopen_outfile() in module psi4.core, [1] REPL_OTF (DETCI) reset_occ_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1]

reset_occupation() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] reset_point_group() psi4.core.Molecule method, [1], [2] reset_so_int() psi4.core.IntegralTransform method, [1], [2] reset_subspace() psi4.core.DIISManager method, [1], [2] RESPONSE_ALGORITHM (DCFT) restart RESTART (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) RESTART_EOM_CC3 (CCEOM) Restricted psi4.core.IntegralTransform.TransformationType attribute, [1] RESTRICTED_DOCC (GLOBALS) RESTRICTED_UOCC (GLOBALS) revoke_global_option_changed() in module psi4.core, [1] revoke_local_option_changed() in module psi4.core, [1] RFO_FOLLOW_ROOT (OPTKING) RFO_NORMALIZATION_MAX (OPTKING) RFO_ROOT (OPTKING) RGC10 module, [1] RHF class in psi4.core, [1] rhf_energy() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] RHF_TRIPLETS (CCEOM) RKSFunctions class in psi4.core, [1] rms() psi4.core.Matrix method, [1], [2] RMS_DISP_G_CONVERGENCE (OPTKING) RMS_FORCE_G_CONVERGENCE (OPTKING) RMS_MOGRAD_CONVERGENCE (DFOCC) (OCC) ROHF class in psi4.core, [1] ROOTS_PER_IRREP (ADC) (CCDENSITY) (CCEOM) (CCLAMBDA) rotate_columns() psi4.core.Matrix method, [1], [2] rotate_mcscf_integrals() psi4.core.CIWavefunction method, [1], [2] ROTATE_MO_ANGLE (MCSCF) ROTATE_MO_IRREP (MCSCF) ROTATE_MO_P (MCSCF) ROTATE_MO_Q (MCSCF) rotate_n() psi4.core.SymmetryOperation method, [1], [2] rotate_orbitals() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] rotate_theta() psi4.core.SymmetryOperation method, [1], [2] rotational_constants() psi4.core.Molecule method, [1], [2] ROTATIONAL_SYMMETRY_NUMBER (THERMO) rotational_symmetry_number() psi4.core.Molecule method, [1], [2] rotor_type() psi4.core.Molecule method, [1], [2] rowdim() psi4.core.Matrix method, [1], [2] rows() psi4.core.Matrix method, [1], [2] RSE42 module, [1] RSRFO_ALPHA_MAX (OPTKING) RUN_CCSD (FNOCC) RUN_CCTRANSORT (CCTRANSORT) RUN_CEPA (FNOCC) run_dftd3() psi4.core.Molecule method, [1], [2] run_gcp() in module qcdb.interface_gcp psi4.core.Molecule method, [1], [2] run_gdma() in module psi4.core, [1] RUN_MP2 (FNOCC) RUN_MP3 (FNOCC) RUN_MP4 (FNOCC)

S

S (DETCI) s psi4.core.AOShellCombinationsIterator attribute, [1], [2] S() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] S22 module, [1] S22by5 module, [1] s6() psi4.core.Dispersion method, [1], [2] S66 module, [1] S66by8 module, [1] s8() psi4.core.Dispersion method, [1], [2] S_ORTHOGONALIZATION (SCF) S_TOLERANCE (SCF) sad_ psi4.core.CUHF attribute, [1] psi4.core.HF attribute, [1], [2] psi4.core.RHF attribute, [1] psi4.core.ROHF attribute, [1] psi4.core.UHF attribute, [1] SAD_CHOL_TOLERANCE (SCF) SAD_D_CONVERGENCE (SCF) SAD_E_CONVERGENCE (SCF) SAD_FRAC_OCC (SCF) SAD_MAXITER (SCF) SAD_PRINT (SCF) SAD_SCF_TYPE (SCF) SAD_SPIN_AVERAGE (SCF) SADGuess class in psi4.core, [1] salc_name() psi4.core.CdSalcList method, [1], [2] SalcComponent class in psi4.core, [1] same_a_b_dens() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] same_a_b_orbs() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] sanitize_name() in module psi4.driver SAPT SAPT0 charge-transfer higher-order output theory SAPT (SCF) sapt() in module psi4.core, [1] SAPT0_E10 (SAPT) SAPT0_E20DISP (SAPT) SAPT0_E20IND (SAPT) SAPT0TOTALENERGY SAPT2+(3)(CCD)DMP2TOTALENERGY SAPT2+(3)(CCD)TOTALENERGY SAPT2+(3)DMP2TOTALENERGY SAPT2+(3)TOTALENERGY SAPT2+(CCD)DMP2TOTALENERGY SAPT2+(CCD)TOTALENERGY SAPT2+3(CCD)DMP2TOTALENERGY SAPT2+3(CCD)TOTALENERGY SAPT2+3DMP2TOTALENERGY SAPT2+3TOTALENERGY SAPT2+DMP2TOTALENERGY SAPT2+TOTALENERGY SAPT2TOTALENERGY SAPT_DFT_DO_DHF (SAPT) SAPT_DFT_FUNCTIONAL (SAPT) SAPT_DFT_GRAC_DETERMINATION (SAPT) SAPT_DFT_GRAC_SHIFT_A (SAPT) SAPT_DFT_GRAC_SHIFT_B (SAPT) SAPT_DFT_MP2_DISP_ALG (SAPT) SAPT_FDDS_DISP_LEG_LAMBDA (SAPT) SAPT_FDDS_DISP_NUM_POINTS (SAPT) SAPT_FDDS_V2_RHO_CUTOFF (SAPT) SAPT_LEVEL (SAPT) SAPT_MEM_CHECK (SAPT) SAPT_MEM_FACTOR (SAPT) SAPT_MEM_SAFETY (SAPT) SAPT_QUIET (SAPT) SAPTDISPENERGY SAPTELSTENERGY SAPTEXCHENERGY SAPTINDENERGY SAPTTOTALENERGY save() psi4.core.Matrix method, [1], [2] psi4.driver.Table method, [1] save_density_and_energy() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] SAVE_JK (SCF) save_string_xyz() psi4.core.Molecule method, [1], [2] save_string_xyz_file() psi4.core.Molecule method, [1], [2] SAVE_UHF_NOS (SCF) save_xyz_file() psi4.core.Molecule method, [1], [2] SaveType class in psi4.core, [1] scalar_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] scalar_variables() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] scalars() psi4.core.FISAPT method, [1], [2] scale() psi4.core.CIVector method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] psi4.driver.Table method, [1] scale_column() psi4.core.Matrix method, [1], [2] scale_row() psi4.core.Matrix method, [1], [2] scatter() in module psi4.core, [1] SCF theory scf() psi4.core.FISAPT method, [1], [2] scf_helper() in module psi4.driver SCF_MEM_SAFETY_FACTOR (SCF) SCF_PROPERTIES (SCF) SCF_TYPE (CPHF) (GLOBALS) scf_wavefunction_factory() in module psi4.driver scf_xtpl_helgaker_2() in module psi4.driver.driver_cbs scf_xtpl_helgaker_3() in module psi4.driver.driver_cbs scf_xtpl_karton_2() in module psi4.driver.driver_cbs scf_xtpl_truhlar_2() in module psi4.driver.driver_cbs SCFConvergenceError SCFDIPOLEX SCFDIPOLEY SCFDIPOLEZ scfgrad() in module psi4.core, [1] scfhess() in module psi4.core, [1] SCFQUADRUPOLEXX SCFQUADRUPOLEXY SCFQUADRUPOLEXZ SCFQUADRUPOLEYY SCFQUADRUPOLEYZ SCFQUADRUPOLEZZ SCFTOTALENERGY schmidt() psi4.core.Matrix method, [1], [2] SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM) schoenflies_symbol() psi4.core.Molecule method, [1], [2] scramble() psi4.core.Molecule method, [1], [2] scratch files SCS_CCSD (CCENERGY) (FNOCC) SCS_CEPA (FNOCC) SCS_MP2 (CCENERGY) (FNOCC) SCS_TYPE (DFOCC) (OCC) SCSN_MP2 (CCENERGY) SEKINO (CCLAMBDA) (CCRESPONSE) SEM_MAXITER (ADC) SEMICANONICAL (CCENERGY) (CCEOM) (CCTRANSORT) (CCTRIPLES) SemiCanonical psi4.core.IntegralTransform.TransformationType attribute, [1] semicanonical_orbs() psi4.core.CIWavefunction method, [1], [2] semicanonicalize() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] set() psi4.core.IntVector method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] set_aa_int_name() psi4.core.IntegralTransform method, [1], [2] set_ab_int_name() psi4.core.IntegralTransform method, [1], [2] set_active_fragment() psi4.core.Molecule method, [1], [2] set_active_fragments() psi4.core.Molecule method, [1], [2] set_active_molecule() in module psi4.core, [1] set_alpha() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_ansatz() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] set_AO_core() psi4.core.DFHelper method, [1], [2] set_array() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.Options method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_array_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_atomic_fit_bases() psi4.core.SADGuess method, [1], [2] set_basis_all_atoms() psi4.core.Molecule method, [1], [2] set_basis_by_label() psi4.core.Molecule method, [1], [2] set_basis_by_symbol() psi4.core.Molecule method, [1], [2] set_basisset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_bb_int_name() psi4.core.IntegralTransform method, [1], [2] set_bibtex() psi4.core.Dispersion method, [1], [2] set_block() psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] set_bool() psi4.core.Options method, [1], [2] set_c_alpha() psi4.core.SuperFunctional method, [1], [2] set_c_omega() psi4.core.SuperFunctional method, [1], [2] set_c_os_alpha() psi4.core.SuperFunctional method, [1], [2] set_c_ss_alpha() psi4.core.SuperFunctional method, [1], [2] set_ci_guess() psi4.core.CIWavefunction method, [1], [2] set_citation() psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] set_comment() psi4.core.Molecule method, [1], [2] set_connectivity() psi4.core.Molecule method, [1], [2] set_current_module() psi4.core.Options method, [1], [2] set_cutoff() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_D() psi4.core.VBase method, [1], [2] set_Da_ao() psi4.core.OEProp method, [1], [2] set_Da_mo() psi4.core.OEProp method, [1], [2] set_Da_so() psi4.core.OEProp method, [1], [2] set_datadir() in module psi4.core, [1] set_Db_ao() psi4.core.OEProp method, [1], [2] set_Db_mo() psi4.core.OEProp method, [1], [2] set_Db_so() psi4.core.OEProp method, [1], [2] set_debug() psi4.core.SADGuess method, [1], [2] psi4.core.VBase method, [1], [2] set_default_namespace() psi4.core.IO method, [1], [2] set_default_path() psi4.core.IOManager method, [1], [2] set_delta() psi4.core.BasisExtents method, [1], [2] set_deriv() psi4.core.BasisFunctions method, [1], [2] psi4.core.PointFunctions method, [1] psi4.core.RKSFunctions method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UKSFunctions method, [1] set_deriv_density_backtransformed() psi4.core.Deriv method, [1], [2] set_description() psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] psi4.core.SuperFunctional method, [1], [2] set_do_J() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_do_K() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_do_vv10() psi4.core.SuperFunctional method, [1], [2] set_do_wK() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_double() psi4.core.Options method, [1], [2] set_dpd_id() psi4.core.IntegralTransform method, [1], [2] set_dpd_int_file() psi4.core.IntegralTransform method, [1], [2] set_energies() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] set_energy() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_external_potential() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_frequencies() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_full_geometry() psi4.core.Molecule method, [1], [2] set_geometry() psi4.core.Molecule method, [1], [2] set_gga() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_ghost_fragment() psi4.core.Molecule method, [1], [2] set_ghost_fragments() psi4.core.Molecule method, [1], [2] set_global_option() in module psi4.core, [1] set_grac_alpha() psi4.core.SuperFunctional method, [1], [2] set_grac_beta() psi4.core.SuperFunctional method, [1], [2] set_grac_shift() psi4.core.SuperFunctional method, [1], [2] set_gradient() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2]

set_hessian() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_ignore_reference() psi4.core.Deriv method, [1], [2] set_input_units_to_au() psi4.core.Molecule method, [1], [2] set_int() psi4.core.Options method, [1], [2] set_jk() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] set_keep_dpd_so_ints() psi4.core.IntegralTransform method, [1], [2] set_keep_ht_ints() psi4.core.IntegralTransform method, [1], [2] set_keep_iwl_so_ints() psi4.core.IntegralTransform method, [1], [2] set_legacy_frequencies() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_legacy_gradient() in module psi4.core, [1] set_legacy_molecule() in module psi4.core, [1] set_legacy_wavefunction() in module psi4.core, [1] set_local_option() in module psi4.core, [1] set_local_option_python() in module psi4.core, [1] set_lock() psi4.core.SuperFunctional method, [1], [2] set_lsda_cutoff() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_mass() psi4.core.Molecule method, [1], [2] set_max_points() psi4.core.SuperFunctional method, [1], [2] set_memory() in module psi4.driver psi4.core.DFHelper method, [1], [2] psi4.core.IntegralTransform method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_memory_bytes() in module psi4.core, [1] set_meta() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_meta_cutoff() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_method() psi4.core.DFHelper method, [1], [2] set_MO_core() psi4.core.DFHelper method, [1], [2] set_module_options() in module psi4.driver set_molecular_charge() psi4.core.Molecule method, [1], [2] set_multiplicity() psi4.core.Molecule method, [1], [2] set_name() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] psi4.core.Functional method, [1], [2] psi4.core.HF method, [1] psi4.core.LibXCFunctional method, [1] psi4.core.Molecule method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SuperFunctional method, [1], [2] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_nthreads() psi4.core.DFHelper method, [1], [2] set_nuclear_charge() psi4.core.Molecule method, [1], [2] set_num_threads() in module psi4.core, [1] set_nvec() psi4.core.CIVector method, [1], [2] set_omega() psi4.core.Functional method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.LibXCFunctional method, [1], [2] psi4.core.MemDFJK method, [1] set_omp_nthread() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] set_options() in module psi4.driver set_orbitals() psi4.core.CIWavefunction method, [1], [2] psi4.core.IntegralTransform method, [1], [2] set_output_file() in module psi4.core, [1] set_parameter() psi4.core.Functional method, [1], [2] psi4.core.LibXCFunctional method, [1] set_params() psi4.core.CorrelationFactor method, [1], [2] psi4.core.FittedSlaterCorrelationFactor method, [1] set_parent_symmetry() in module psi4.core, [1] set_pid() psi4.core.IO method, [1], [2] set_point_group() psi4.core.Molecule method, [1], [2] set_pointers() psi4.core.PointFunctions method, [1], [2] psi4.core.RKSFunctions method, [1] psi4.core.UKSFunctions method, [1] set_print() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.IntegralTransform method, [1], [2] psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] psi4.core.MintsHelper method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.SADGuess method, [1], [2] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] psi4.core.Wavefunction method, [1], [2] set_provenance() psi4.core.Molecule method, [1], [2] set_psi_file_prefix() in module psi4.core, [1] set_psio() psi4.core.IntegralTransform method, [1], [2] set_read_globals() psi4.core.Options method, [1], [2] set_reference_wavefunction() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_rel_basisset() psi4.core.MintsHelper method, [1], [2] set_sad_basissets() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] set_sad_fitting_basissets() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] set_scalar_variable() in module psi4.core, [1] psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_schwarz_cutoff() psi4.core.DFHelper method, [1], [2] set_so_tei_file() psi4.core.IntegralTransform method, [1], [2] set_specific_path() psi4.core.IOManager method, [1], [2] set_specific_retention() psi4.core.IOManager method, [1], [2] set_str() psi4.core.Options method, [1], [2] set_str_i() psi4.core.Options method, [1], [2] set_tei_already_presorted() psi4.core.IntegralTransform method, [1], [2] set_title() psi4.core.OEProp method, [1] psi4.core.TaskListComputer method, [1], [2] set_tpdm_already_presorted() psi4.core.IntegralTransform method, [1], [2] set_tpdm_presorted() psi4.core.Deriv method, [1], [2] set_tweak() psi4.core.LibXCFunctional method, [1], [2] set_units() psi4.core.Molecule method, [1], [2] set_variable() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.Molecule method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] set_vv10_b() psi4.core.SuperFunctional method, [1], [2] set_vv10_c() psi4.core.SuperFunctional method, [1], [2] set_write_dpd_so_tpdm() psi4.core.IntegralTransform method, [1], [2] set_x_alpha() psi4.core.SuperFunctional method, [1], [2] set_x_beta() psi4.core.SuperFunctional method, [1], [2] set_x_omega() psi4.core.SuperFunctional method, [1], [2] setName() psi4.core.ExternalPotential method, [1], [2] setting keywords anharmonicity() keywords cbs() keywords cp keywords database() keywords energy() keywords frequency() keywords general keywords molecule keywords optimize() keywords properties() keywords vmfc SF_RESTRICT (DETCI) shallow_copy() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] shape psi4.core.Matrix attribute, [1], [2] psi4.core.Vector attribute, [1], [2] shared_object() psi4.core.IO method, [1], [2] psi4.core.IOManager method, [1], [2] shell() psi4.core.BasisSet method, [1], [2] shell_extents() psi4.core.BasisExtents method, [1], [2] shell_to_ao_function() psi4.core.BasisSet method, [1], [2] shell_to_basis_function() psi4.core.BasisSet method, [1], [2] shell_to_center() psi4.core.BasisSet method, [1], [2] ShellInfo class in psi4.core, [1] shells_iterator() psi4.core.IntegralFactory method, [1], [2] shells_local_to_global() psi4.core.BlockOPoints method, [1], [2] sherrill_gold_standard() in module psi4.driver.aliases shift() psi4.core.CIVector method, [1], [2] sigma() psi4.core.CIWavefunction method, [1], [2] SIGMA_OVERLAP (DETCI) sigma_xy() psi4.core.SymmetryOperation method, [1], [2] sigma_xz() psi4.core.SymmetryOperation method, [1], [2] sigma_yz() psi4.core.SymmetryOperation method, [1], [2] SIMINT single-point SINGLES_PRINT (CCEOM) Slice class in psi4.core, [1] SMALL_CUTOFF (PSIMRCC) SNS-MP2 so_angular_momentum() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_dipole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_dkh() psi4.core.MintsHelper method, [1], [2] so_ecp() psi4.core.MintsHelper method, [1], [2] so_kinetic() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_multipoles() psi4.core.IntegralFactory method, [1], [2] so_nabla() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_overlap() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_potential() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_pseudospectral() psi4.core.IntegralFactory method, [1], [2] so_quadrupole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] so_traceless_quadrupole() psi4.core.IntegralFactory method, [1], [2] psi4.core.MintsHelper method, [1], [2] SOBasisSet class in psi4.core, [1] sobasisset() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.MintsHelper method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] SOCC (GLOBALS) (MCSCF) soccpi() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] solve() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] SOLVER_CONVERGENCE (CPHF) SOLVER_EXACT_DIAGONAL (CPHF) SOLVER_MAX_SUBSPACE (CPHF) SOLVER_MAXITER (CPHF) SOLVER_MIN_SUBSPACE (CPHF) SOLVER_N_GUESS (CPHF) SOLVER_N_ROOT (CPHF) SOLVER_NORM (CPHF) SOLVER_PRECONDITION (CPHF) SOLVER_PRECONDITION_MAXITER (CPHF) SOLVER_PRECONDITION_STEPS (CPHF) SOLVER_QUANTITY (CPHF) SOLVER_TYPE (CPHF) SOMCSCF class in psi4.core, [1] SOS_TYPE (DFOCC) (OCC) SOSCF (SCF) SOSCF_CONV (SCF) SOSCF_MAX_ITER (SCF) SOSCF_MIN_ITER (SCF) SOSCF_PRINT (SCF) SOSCF_START_CONVERGENCE (SCF) soscf_update() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] sotoao() psi4.core.PetiteList method, [1], [2] SPINADAPT_ENERGIES (CCENERGY) sr6() psi4.core.Dispersion method, [1], [2] SS_E_CONVERGENCE (CCEOM) SS_R_CONVERGENCE (CCEOM) SS_SKIP_DIAG (CCEOM) SS_VECS_PER_ROOT (CCEOM) SSAPT0_SCALE (FISAPT) SSAPT0TOTALENERGY SSI module, [1] STABILITY_ADD_VECTORS (DCFT) STABILITY_ANALYSIS (SCF) stability_analysis() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] STABILITY_AUGMENT_SPACE_TOL (DCFT) STABILITY_CHECK (DCFT) STABILITY_CONVERGENCE (DCFT) STABILITY_MAX_SPACE_SIZE (DCFT) STABILITY_N_EIGENVALUES (DCFT) STABILITY_N_GUESS_VECTORS (DCFT) state() psi4.core.IO method, [1], [2] STEP_TYPE (OPTKING) SubBlocks psi4.core.SaveType attribute, [1], [2] subdegen() psi4.core.CorrelationTable method, [1], [2] subgroup() psi4.core.CorrelationTable method, [1], [2] subn() psi4.core.CorrelationTable method, [1], [2] subtract() psi4.core.Matrix method, [1], [2] Success psi4.core.PsiReturnType attribute, [1], [2] success() in module psi4.driver sum() psi4.core.Dimension method, [1], [2] sum_of_squares() psi4.core.Matrix method, [1], [2] SuperFunctional class in psi4.core, [1] symbol() psi4.core.IrreducibleRepresentation method, [1], [2] psi4.core.Molecule method, [1], [2] psi4.core.PointGroup method, [1], [2] symm_operation() psi4.core.CharacterTable method, [1], [2] SYMM_TOL (OPTKING) SYMMETRIZE (OCC) symmetrize() psi4.core.Molecule method, [1], [2] symmetrize_gradient() psi4.core.Matrix method, [1], [2] symmetry molecule symmetry() psi4.core.Matrix method, [1], [2] symmetry_from_input() psi4.core.Molecule method, [1], [2] SymmetryOperation class in psi4.core, [1] symnormalize() psi4.core.CIVector method, [1], [2]

T

T (THERMO) T2_COUPLED (CCENERGY) T3_WS_INCORE (CCENERGY) (CCEOM) T_AMPS (CCHBAR) Table class in psi4.driver TaskListComputer class in psi4.core, [1] TDM (DETCI) temp_circular_import_blocker() in module psi4.driver TEST_B (OPTKING) TEST_DERIVATIVE_B (OPTKING) test_functional() psi4.core.SuperFunctional method, [1], [2] TestComparisonError theory ADC CC CI DCFT DF-MP2 DFT FISAPT OEProp OLCCD OMP2 OMP3 Orbital-Optimized Methods SAPT SCF cbs(), [1] THETA_POINTS (SCF) THICKNESS (SCF) threading, [1] THREE_PARTICLE (DCFT) ThreeCenterOverlapInt class in psi4.core, [1] TIKHONOW_MAX (PSIMRCC) TIKHONOW_OMEGA (DCFT) (PSIMRCC) TIKHONOW_TRIPLES (PSIMRCC) TILE_SZ (SCF) timer_off() in module psi4.core, [1] timer_on() in module psi4.core, [1] to_array() psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] to_arrays() psi4.core.Molecule method, [1], [2] to_dict() psi4.core.Molecule method, [1], [2] to_file() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2]

to_schema() psi4.core.Molecule method, [1], [2] to_serial() psi4.core.Matrix method, [1], [2] psi4.core.Vector method, [1], [2] to_string() psi4.core.Molecule method, [1], [2] to_tuple() psi4.core.Dimension method, [1], [2] tocclean() psi4.core.IO method, [1], [2] tocentry_exists() psi4.core.IO method, [1], [2] tocprint() psi4.core.IO method, [1], [2] tocscan() psi4.core.IO method, [1], [2] tocwrite() psi4.core.IO method, [1], [2] TPDM (DETCI) tpdm() psi4.core.CIWavefunction method, [1], [2] TPDM_ABCD_TYPE (OCC) trace() psi4.core.Matrix method, [1], [2] psi4.core.SymmetryOperation method, [1], [2] TracelessQuadrupoleInt class in psi4.core, [1] transform() psi4.core.DFHelper method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.SymmetryOperation method, [1], [2] transform_ci_integrals() psi4.core.CIWavefunction method, [1], [2] transform_mcscf_integrals() psi4.core.CIWavefunction method, [1], [2] transform_oei() psi4.core.IntegralTransform method, [1], [2] transform_tei() psi4.core.IntegralTransform method, [1], [2] transform_tei_first_half() psi4.core.IntegralTransform method, [1], [2] transform_tei_second_half() psi4.core.IntegralTransform method, [1], [2] transition state geometry optimization translate() psi4.core.Molecule method, [1], [2] TRANSLATE_PSI4 (CFOUR) transpose() psi4.core.DFHelper method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.SymmetryOperation method, [1], [2] transpose_this() psi4.core.Matrix method, [1], [2] TRIPLES_ALGORITHM (PSIMRCC) TRIPLES_DIIS (PSIMRCC) TRIPLES_IABC_TYPE (DFOCC) TRIPLES_LOW_MEMORY (FNOCC) triplet() in module psi4.core, [1] psi4.core.Matrix static method, [1], [2] true_atomic_number() psi4.core.Molecule method, [1], [2] tstart() in module psi4.core, [1] tstop() in module psi4.core, [1] TURN_ON_ACTV (MCSCF) TWO-ELECTRONENERGY TwoBodyAOInt class in psi4.core, [1] twoel_Hx() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] TwoElectronInt class in psi4.core, [1]

U

U psi4.core.BoysLocalizer attribute, [1] psi4.core.Localizer attribute, [1], [2] psi4.core.PMLocalizer attribute, [1] UHF class in psi4.core, [1] UHF_NOONS (SCF) UKSFunctions class in psi4.core, [1] UNCP-CORRECTED2-BODYINTERACTIONENERGY unify() psi4.core.FISAPT method, [1], [2] unit() psi4.core.SymmetryOperation method, [1], [2] units molecule

units() psi4.core.Molecule method, [1], [2] Unnormalized psi4.core.PrimitiveType attribute, [1], [2] Unrestricted psi4.core.IntegralTransform.TransformationType attribute, [1] UPDATE (DETCI) update() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] update_geometry() psi4.core.Molecule method, [1], [2] update_orbitals() psi4.core.IntegralTransform method, [1], [2] USE_DF_INTS (FNOCC) USE_SPIN_SYM (PSIMRCC) USE_SPIN_SYMMETRY (PSIMRCC)

V

V_potential() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] Va() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] VAL_EX_LEVEL (DETCI) valid_methods psi4.core.OEProp attribute, [1], [2] validate_options() psi4.core.Options method, [1], [2] ValidationError value() psi4.core.SuperFunctional method, [1], [2] values() psi4.core.SuperFunctional method, [1], [2] variable() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2] variables() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2]

Vb() psi4.core.CUHF method, [1] psi4.core.HF method, [1], [2] psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] VBase class in psi4.core, [1] vdot() psi4.core.CIVector method, [1], [2] VECS_CC3 (CCEOM) VECS_PER_ROOT (CCEOM) Vector class in psi4.core, [1] Vector3 class in psi4.core, [1] vector_dot() psi4.core.Matrix method, [1], [2] vector_multiply() psi4.core.CIVector method, [1], [2] VectorMatrix class in psi4.core, [1] vectors() psi4.core.FISAPT method, [1], [2] version() in module psi4.core, [1] vibanal_wfn() in module psi4.driver vibrational analysis function call output vir() psi4.core.MOSpace method, [1], [2] VirOnly psi4.core.IntegralTransform.FrozenOrbitals attribute, [1] visualization, [1] VMDPATH vmfc setting keywords vv10_b() psi4.core.SuperFunctional method, [1], [2] vv10_c() psi4.core.SuperFunctional method, [1], [2] Vvals() psi4.core.OEProp method, [1], [2]

W

w() psi4.core.BlockOPoints method, [1], [2] WABEI_LOWDISK (CCHBAR) Wavefunction class in psi4.core, [1] WebMO WFN (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCTRANSORT) (CCTRIPLES) (DETCI) (GLOBALS) (SCF) WFN_SYM (MCSCF) (PSIMRCC) WFN_TYPE (DFOCC) (OCC) with_traceback() psi4.driver.ConvergenceError method psi4.driver.CSXError method psi4.driver.Dftd3Error method psi4.driver.ManagedMethodError method psi4.driver.OptimizationConvergenceError method psi4.driver.ParsingError method psi4.driver.PastureRequiredError method psi4.driver.PsiException method psi4.driver.PsiImportError method psi4.driver.SCFConvergenceError method psi4.driver.TestComparisonError method psi4.driver.ValidationError method

wK() psi4.core.JK method, [1], [2] psi4.core.MemDFJK method, [1] write() psi4.core.CIVector method, [1], [2] psi4.core.FCHKWriter method, [1], [2] psi4.core.MOWriter method, [1], [2] psi4.core.MoldenWriter method, [1], [2] psi4.core.NBOWriter method, [1], [2] write_eigenvalues() in module psi4.driver WRITE_NOS (CCDENSITY) write_scratch_file() psi4.core.IOManager method, [1], [2] WRITER_FILE_LABEL (GLOBALS)

X

x() psi4.core.BlockOPoints method, [1], [2] X() psi4.core.CCWavefunction method, [1] psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] x() psi4.core.Molecule method, [1], [2] X() psi4.core.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.Wavefunction method, [1], [2]

x_alpha() psi4.core.SuperFunctional method, [1], [2] x_beta() psi4.core.SuperFunctional method, [1], [2] x_functional() psi4.core.SuperFunctional method, [1], [2] x_functionals() psi4.core.SuperFunctional method, [1], [2] x_omega() psi4.core.SuperFunctional method, [1], [2] XC_build() psi4.core.SuperFunctional method, [1], [2] XI (CCDENSITY) XI_CONNECT (CCDENSITY) xml2dict() in module psi4.driver xtpl_highest_1() in module psi4.driver.driver_cbs xyz psi4.core.SalcComponent attribute, [1], [2] xyz() psi4.core.Molecule method, [1], [2]

Y

y() psi4.core.BlockOPoints method, [1], [2] psi4.core.Molecule method, [1], [2]

Z

z() psi4.core.BlockOPoints method, [1], [2] Z() psi4.core.Molecule method, [1], [2] z() psi4.core.Molecule method, [1], [2] ZAPTnCORRELATIONENERGY ZAPTnTOTALENERGY zero() psi4.core.CIVector method, [1], [2] psi4.core.Dimension method, [1], [2] psi4.core.Matrix method, [1], [2] psi4.core.SymmetryOperation method, [1], [2]

zero_ao_basis_set() psi4.core.BasisSet method, [1], [2] zero_diagonal() psi4.core.Matrix method, [1], [2] ZERO_INTERNAL_AMPS (PSIMRCC) zero_lower() psi4.core.Matrix method, [1], [2] zero_redundant() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] zero_upper() psi4.core.Matrix method, [1], [2] ZETA (CCDENSITY) (CCLAMBDA)