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

_

_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.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.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.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 arrays() 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_at_position() psi4.core.Molecule method, [1], [2] atomic_displacements() in module psi4.core, [1] atomic_point_charges() 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] 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.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.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.HF method, [1] psi4.core.JK method, [1], [2] 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.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] 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.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.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_JK() psi4.core.JK method, [1], [2] 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.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] c_alpha() psi4.core.SuperFunctional method, [1], [2] C_clear() psi4.core.JK method, [1], [2] 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] 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] c_ss_alpha() psi4.core.SuperFunctional method, [1], [2] Ca() 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.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.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.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] 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] charge molecule charge() psi4.core.Molecule method, [1], [2] check_iwl_file_from_scf_type() in module psi4.driver 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_AD_STATES (CPHF) CIS_AMPLITUDE_CUTOFF (CPHF) CIS_DOPDM_STATES (CPHF) CIS_MEM_SAFETY_FACTOR (CPHF) CIS_NO_STATES (CPHF) CIS_OPDM_STATES (CPHF) CIS_TOPDM_STATES (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_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.GaussianShell method, [1], [2] coldim() psi4.core.Matrix method, [1], [2] COLLAPSE_SIZE (DETCI) COLLAPSE_WITH_LAST (CCEOM) collocation cols() psi4.core.Matrix method, [1], [2] com_fixed() 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 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.EFP method, [1], [2] psi4.core.JK method, [1], [2] 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_energy() psi4.core.CIWavefunction method, [1] psi4.core.CUHF method, [1] psi4.core.DFEP2Wavefunction method, [1] psi4.core.Dispersion method, [1], [2] 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] psi4.driver.EmpericalDispersion method, [1] 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.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.EmpericalDispersion method, [1] compute_guess() psi4.core.SADGuess method, [1], [2] compute_hessain() psi4.core.VBase method, [1], [2] compute_hessian() 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.EmpericalDispersion method, [1] compute_Hk() psi4.core.DFSOMCSCF method, [1] psi4.core.DiskSOMCSCF method, [1] psi4.core.SOMCSCF method, [1], [2] COMPUTE_MP4_TRIPLES (FNOCC) 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_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] 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 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_molecule_from_string() psi4.core.Molecule 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_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] D_CONVERGENCE (FISAPT) (MCSCF) (SAPT) (SCF) D_vector() psi4.core.CIWavefunction method, [1], [2] Da() 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.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) Dao() psi4.core.VBase method, [1], [2] 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.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.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 (CPHF) (GLOBALS) deep_copy() 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] 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 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.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] 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] 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_FREQ (DETCI) DIIS_MAX_VECS (DCFT) (DETCI) (FNOCC) (MCSCF) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCFT) (DETCI) (SCF) DIIS_START (PSIMRCC) (SCF) DIIS_START_CONVERGENCE (DCFT) DIIS_START_ITER (DETCI) 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] DIPMOM (DETCI) (FNOCC) DipoleInt class in psi4.core, [1] DiskSOMCSCF class in psi4.core, [1] disp() psi4.core.FISAPT method, [1], [2] DISP_SIZE (FINDIF) Dispersion class in psi4.core, [1] DISPERSIONCORRECTIONENERGY displace_atom() in module psi4.core, [1] 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_QQR_SIEVE (CPHF) DO_SCS (DFOCC) (OCC) DO_SINGLETS (CPHF) DO_SOS (DFOCC) (OCC) DO_THIRD_ORDER (SAPT) DO_TRIPLETS (CPHF) DOCC (GLOBALS) (MCSCF) doccpi() 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() psi4.core.Matrix 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 class in psi4.core, [1] 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_init() in module psi4.core, [1] EFP_QM_ELST (EFP) EFP_QM_IND (EFP) efp_set_options() in module psi4.core, [1] 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] EmpericalDispersion class in psi4.driver end() psi4.core.Slice method, [1], [2] EndLoop psi4.core.PsiReturnType attribute, [1], [2] energy() setting keywords energy() in module psi4 in module psi4.driver 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) 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], [35], [36], [37], [38] 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], [21], [22], [23], [24] 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.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.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.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.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.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] evals() psi4.core.OrbitalSpace method, [1], [2] EX_ALLOW (DETCI) EX_LEVEL (DETCI) EXCH_SCALE_ALPHA (SAPT) EXCITATION_RANGE (CCEOM) 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.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.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] 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 fd_1_0() in module psi4.core, [1] fd_freq_0() in module psi4.core, [1] fd_freq_1() in module psi4.core, [1] fd_geoms_1_0() in module psi4.core, [1] fd_geoms_freq_0() in module psi4.core, [1] fd_geoms_freq_1() in module psi4.core, [1] FD_PROJECT (FINDIF) FDDS_Dispersion class in psi4.core, [1] fill() psi4.core.Dimension method, [1], [2] filter_comments() in module psi4.driver 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.JK method, [1], [2] psi4.core.VBase method, [1], [2] finalize_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] find_approximate_string_matches() in module psi4.driver 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] FITTING_ALGORITHM (CPHF) FITTING_CONDITION (CPHF) 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) FLEXIBLE_G_CONVERGENCE (OPTKING) flush_outfile() in module psi4.core, [1] 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.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.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_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_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_values() psi4.driver.Table method, [1] FRAC_DIIS (SCF) FRAC_LOAD (SCF) FRAC_OCC (SCF) FRAC_RENORMALIZE (SCF) FRAC_START (SCF) FRAC_VAL (SCF) FRAG_MODE (OPTKING) FRAG_REF_ATOMS (OPTKING) FragmentType class in psi4.core, [1] FREEZE_CORE (GLOBALS) (SAPT) FREEZE_INTERFRAG (OPTKING) FREEZE_INTRAFRAG (OPTKING) freq() see frequency(); freq() in module psi4.driver frequencies() see frequency(); frequencies() in module psi4.driver 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_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.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.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] Full psi4.core.SaveType attribute, [1], [2] FULL_HESS_EVERY (OPTKING) FULL_MATRIX (CCEOM) 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) 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_efp() in module psi4.core, [1] get_active_molecule() in module psi4.core, [1] get_algorithm() psi4.core.FittingMetric 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.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_array_variable() in module psi4.core, [1] get_array_variables() in module psi4.core, [1] get_atomic_point_charges() in module psi4.core, [1] get_basisset() 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.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_efp_torque() in module psi4.core, [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_frequencies() in module psi4.core, [1] get_frozen_core_energy() psi4.core.IntegralTransform method, [1], [2] get_full_point_group() psi4.core.Molecule method, [1], [2] get_global_option() in module psi4.core, [1] get_global_option_list() in module psi4.core, [1] get_gradient() 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_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.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_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() in module psi4.core, [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_variables() in module psi4.core, [1] 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.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_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.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_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_variable() in module psi4.core, [1] 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] 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.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] INDEPENDENT_J_TYPE (CPHF) 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.RHF method, [1] psi4.core.ROHF method, [1] psi4.core.UHF method, [1] psi4.core.VBase method, [1], [2] 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) 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) 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] 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] 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_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_wavefunction() in module psi4.core, [1] LEVEL_SHIFT (DFOCC) (MCSCF) (OCC) levenshtein() in module psi4.driver LIBEFP libfock() in module psi4.core, [1] 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.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 Matrix class in psi4.core, [1] matrix() psi4.core.CdSalcList 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_DIIS_ERROR_TYPE (DETCI) MCSCF_DIIS_FREQ (DETCI) MCSCF_DIIS_MAX_VECS (DETCI) MCSCF_DIIS_START (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) memory MEMORY (ADC) 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.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.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] 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_OCC (SCF) 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.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.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.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.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.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.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.EFP method, [1], [2] psi4.core.Molecule method, [1], [2] nfrzc() 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.CIWavefunction method, [1] psi4.core.CUHF method, [1] 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.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.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.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.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.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_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_N_THREAD (CPHF) 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] 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_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] 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], [34], [35], [36], [37] PBS queueing system PCG_BETA_TYPE (DFOCC) (OCC) PCG_CONVERGENCE (DFOCC) (OCC) PCG_MAXITER (DFOCC) (OCC) PCM Using PCM PCM (GLOBALS) PCM_CC_TYPE (GLOBALS) pcm_helper() in module psi4.driver PCM_SCF_TYPE (GLOBALS) PCMSolver PCMSOLVER_PARSED_FNAME (GLOBALS) 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_energy() psi4.core.Dispersion method, [1], [2] print_global_options() in module psi4.core, [1] print_gradient() psi4.core.Dispersion method, [1], [2]

print_header() psi4.core.DFHelper method, [1], [2] psi4.core.JK method, [1], [2] 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_MOS (SCF) PRINT_OPT_PARAMS (OPTKING) print_options() in module psi4.core, [1] print_out() in module psi4.core, [1] psi4.core.BasisSet method, [1], [2] psi4.core.BlockOPoints method, [1], [2] psi4.core.CdSalcList method, [1], [2] psi4.core.Dimension method, [1], [2] psi4.core.Dispersion method, [1], [2] psi4.core.EFP 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.EmpericalDispersion 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_stderr() in module psi4.driver print_stdout() in module psi4.driver 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 process_pubchem_command() 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) 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], [20], [21], [22], [23] psirc PsiReturnType class in psi4.core, [1] PT_ENERGY (PSIMRCC) PubChem Pure psi4.core.GaussianType attribute, [1], [2] PUREAM (GLOBALS) 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) 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.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 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] 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_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() in module qcdb.interface_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.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_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) SADGuess class in psi4.core, [1] salc_name() psi4.core.CdSalcList method, [1], [2] same_a_b_dens() 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.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_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] 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_helper() in module psi4.driver SCF_MEM_SAFETY_FACTOR (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 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] SCHWARZ_CUTOFF (CPHF) 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.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] 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.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_current_module() psi4.core.Options method, [1], [2] set_cutoff() psi4.core.JK method, [1], [2] 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] set_do_K() psi4.core.JK method, [1], [2] set_do_wK() psi4.core.JK method, [1], [2] 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_efp_torque() in module psi4.core, [1] set_external_potential() 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() in module psi4.core, [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_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() in module psi4.core, [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.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_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] 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.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] set_omp_nthread() psi4.core.JK method, [1], [2] 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.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.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_psi_file_prefix() in module psi4.core, [1] set_psio() psi4.core.IntegralTransform method, [1], [2] set_qm_atoms() psi4.core.EFP method, [1], [2] set_read_globals() psi4.core.Options method, [1], [2] set_reference_wavefunction() 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_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.Prop 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() in module psi4.core, [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.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.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.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) 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_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.Molecule method, [1], [2] psi4.core.PointGroup 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 TDHF_MEM_SAFETY_FACTOR (CPHF) TDM (DETCI) 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) 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_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] 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() psi4.core.Matrix 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 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] variables() 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] 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.TestComparisonError method psi4.driver.ValidationError method wK() psi4.core.JK method, [1], [2] 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_scratch_file() psi4.core.IOManager method, [1], [2] WRITER_FILE_LABEL (GLOBALS)

X

x() psi4.core.BlockOPoints method, [1], [2] X() 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

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)