Index

Symbols

(AT) CORRECTION ENERGY (T) CORRECTION ENERGY --append psi4 command line option --help psi4 command line option --inplace psi4 command line option --input psi4 command line option --loglevel psi4 command line option --memory psi4 command line option --messy psi4 command line option --module psi4 command line option --nthread psi4 command line option --output psi4 command line option --psiapi-path psi4 command line option --psidatadir psi4 command line option --qcschema psi4 command line option --schema psi4 command line option --scratch psi4 command line option --skip-preprocessor psi4 command line option

--test psi4 command line option --verbose psi4 command line option --version psi4 command line option -a psi4 command line option -h psi4 command line option -i psi4 command line option -k psi4 command line option -l psi4 command line option -m psi4 command line option -n psi4 command line option -o psi4 command line option -s psi4 command line option -t psi4 command line option -V psi4 command line option -v psi4 command line option 2-BODY PAIRWISE DISPERSION CORRECTION ANALYSIS [T] CORRECTION ENERGY

_

_get_default_xtpl() (in module psi4.driver.driver_cbs)

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

A

A-(T) CORRECTION ENERGY A-CCSD(T) CORRELATION ENERGY A-CCSD(T) TOTAL ENERGY a1() (psi4.core.Dispersion method) a2() (psi4.core.Dispersion method) A_RAS3_MAX (DETCI) AAA (T) CORRECTION ENERGY AAB (T) CORRECTION ENERGY Ab initio Polarization Propagator ABB (T) CORRECTION ENERGY ABCD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) Absent (psi4.core.FragmentType attribute) absmax() (psi4.core.Matrix method) accumulate_product() (psi4.core.Matrix method) ACPF CORRELATION ENERGY ACPF DIPOLE ACPF DOUBLES ENERGY ACPF OPPOSITE-SPIN CORRELATION ENERGY ACPF QUADRUPOLE ACPF SAME-SPIN CORRELATION ENERGY ACPF SINGLES ENERGY ACPF TOTAL ENERGY activate() (in module psi4.driver) activate_all_fragments() (psi4.core.Molecule method) ACTIVE (GLOBALS) ACTIVE_NAT_ORBS (FNOCC) ADC, [1] theory ADC ITERATIONS ADC ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN) ADC ROOT 0 (h) -> ROOT n (i) EXCITATION ENERGY ADC ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN) (VEL) ADC ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (VEL) ADC ROOT 0 (IN h) -> ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN) ADC ROOT 0 (IN h) -> ROOT n (IN i) EXCITATION ENERGY ADC ROOT 0 (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (LEN) (VEL) ADC ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (VEL) ADC ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) (LEN) ADC ROOT 0 -> ROOT n EXCITATION ENERGY ADC ROOT 0 -> ROOT n EXCITATION ENERGY - h TRANSITION ADC ROOT 0 -> ROOT n OSCILLATOR STRENGTH (LEN) (LEN) (VEL), [1] ADC ROOT 0 -> ROOT n ROTATORY STRENGTH (VEL) (VEL) adcc add() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.OEProp method) (psi4.core.Vector method) (psi4.driver.p4util.DIIS method) add_and_orthogonalize_row() (psi4.core.Matrix method) add_array() (psi4.core.Options method) add_atom() (psi4.core.Molecule method) ADD_AUXILIARY_BONDS (OPTKING) add_bool() (psi4.core.Options method) add_c_functional() (psi4.core.SuperFunctional method) add_int() (psi4.core.Options method) add_option() (psi4.driver.p4util.OptionsState method) add_space() (psi4.core.DFHelper method) add_str() (psi4.core.Options method) add_str_i() (psi4.core.Options method) add_transformation() (psi4.core.DFHelper method) add_x_functional() (psi4.core.SuperFunctional method) addBasis() (psi4.core.ExternalPotential method) addCharge() (psi4.core.ExternalPotential method) addChargeAngstrom() (psi4.driver.QMMMbohr method) addChargeBohr() (psi4.driver.QMMMbohr method) addDiffuse() (psi4.driver.QMMMbohr method) adding new basis set database() EFP method alias aIndex() (psi4.core.MOSpace method) AIO_CPHF (SAPT) AIO_DF_INTS (SAPT) ALGORITHM (DCT) all() (psi4.core.MOSpace static method) all_casings() (in module psi4.driver.p4util) allen_focal_point() (in module psi4.driver.aliases) allocate() (psi4.core.SuperFunctional method) alpha() (psi4.core.Functional method) alpha_corr_to_pitzer() (psi4.core.IntegralTransform method) alpha_orbital_space() (psi4.core.Wavefunction method) am (psi4.core.GaussianShell attribute) AMCHAR (psi4.core.GaussianShell attribute) amchar (psi4.core.GaussianShell attribute) ANALYZE (CCENERGY) (CCRESPONSE) Angstrom (psi4.core.GeometryUnits attribute) AngularMomentumInt (class in psi4.core) anharmonicity() setting keywords

anharmonicity() (in module psi4.driver.diatomic) ansatz() (psi4.core.PointFunctions method) (psi4.core.SuperFunctional method) ao_3center_deriv1() (psi4.core.MintsHelper method) ao_3coverlap() (psi4.core.MintsHelper method) ao_angular_momentum() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) AO_BASIS (CCDENSITY) (CCENERGY) (CCLAMBDA) (CCTRANSORT) (DCT) ao_dipole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_dkh() (psi4.core.MintsHelper method) ao_efp_multipole_potential() (psi4.core.MintsHelper method) ao_elec_dip_deriv1() (psi4.core.MintsHelper method) ao_erf_eri() (psi4.core.MintsHelper method) ao_eri() (psi4.core.MintsHelper method) ao_eri_shell() (psi4.core.MintsHelper method) ao_f12() (psi4.core.MintsHelper method) ao_f12_double_commutator() (psi4.core.MintsHelper method) ao_f12_squared() (psi4.core.MintsHelper method) ao_f12g12() (psi4.core.MintsHelper method) ao_kinetic() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_metric_deriv1() (psi4.core.MintsHelper method) ao_multipole_potential() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_multipoles() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_nabla() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_oei_deriv1() (psi4.core.MintsHelper method) ao_oei_deriv2() (psi4.core.MintsHelper method) ao_overlap() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_overlap_half_deriv1() (psi4.core.MintsHelper method) ao_potential() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_potential_erf() (psi4.core.MintsHelper method) ao_potential_erf_complement() (psi4.core.MintsHelper method) ao_pvp() (psi4.core.MintsHelper method) ao_quadrupole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) ao_tei_deriv1() (psi4.core.MintsHelper method) ao_tei_deriv2() (psi4.core.MintsHelper method) ao_to_shell() (psi4.core.BasisSet method) ao_traceless_quadrupole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) aOrbs() (psi4.core.MOSpace method) AOShellCombinationsIterator (class in psi4.core) aotoso() (psi4.core.PetiteList method) (psi4.core.Wavefunction method) append() (psi4.core.BSVec method) appendCharges() (psi4.core.ExternalPotential method) apply_denominator() (psi4.core.Matrix method) approx_solve() (psi4.core.SOMCSCF method) AQCC CORRELATION ENERGY AQCC DIPOLE AQCC DOUBLES ENERGY AQCC OPPOSITE-SPIN CORRELATION ENERGY AQCC QUADRUPOLE AQCC SAME-SPIN CORRELATION ENERGY AQCC SINGLES ENERGY AQCC TOTAL ENERGY arbitrary-order coupled-cluster theory CI arbitrary-order perturbation theory CI architectures array_interface() (psi4.core.Matrix method) (psi4.core.Vector method) array_to_matrix() (in module psi4.driver.p4util) (in module psi4.driver.p4util.numpy_helper) array_variable() (in module psi4.core) (psi4.core.Wavefunction method) array_variables() (in module psi4.core) (psi4.core.Wavefunction method) arrays() (psi4.core.Wavefunction method) Ascending (psi4.core.DiagonalizeOrder attribute) atom (psi4.core.SalcComponent attribute) atom_at_position() (psi4.core.Molecule method) atomic_blocks() (psi4.core.MolecularGrid method) atomic_point_charges() (psi4.core.Wavefunction method) atoms (psi4.driver.p4util.InPsight attribute) attempt_number_ (psi4.core.HF attribute) auto_fragments() (in module psi4.driver.wrapper_autofrag) aux_overlap() (psi4.core.FDDS_Dispersion method) AUXILIARY_BOND_FACTOR (OPTKING) AVG_STATES (DETCI) AVG_WEIGHTS (DETCI) axpby() (psi4.core.Vector method) axpy() (psi4.core.CIVector method) (psi4.core.Matrix method) (psi4.core.Vector method) axpy_matrix() (psi4.core.dpdbuf4 method) (psi4.core.dpdfile2 method) azimuth (psi4.driver.p4util.InPsight attribute)

B

B787() (psi4.core.Molecule method) B_RAS3_MAX (DETCI) back_transform() (psi4.core.Matrix method) backtransform_density() (psi4.core.IntegralTransform method) backtransform_tpdm_restricted() (psi4.core.IntegralTransform method) backtransform_tpdm_unrestricted() (psi4.core.IntegralTransform method) banner() (in module psi4.driver) (in module psi4.driver.p4util) BASIS (DFMP2) (MINTS) basis (psi4.core.OneBodyAOInt attribute) (psi4.core.OneBodySOInt attribute) (psi4.driver.AtomicComputer attribute) (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) 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) (psi4.core.VBase method) basis1 (psi4.core.OneBodyAOInt attribute) (psi4.core.OneBodySOInt attribute) basis2 (psi4.core.OneBodyAOInt attribute) (psi4.core.OneBodySOInt attribute) BASIS_GUESS (SCF) basis_helper() (in module psi4.driver) (in module psi4.driver.p4util) basis_on_atom() (psi4.core.Molecule method) basis_projection() (psi4.core.Wavefunction method) BASIS_RELATIVISTIC (GLOBALS) basis_values() (psi4.core.BasisFunctions method) BasisExtents (class in psi4.core) BasisFunctions (class in psi4.core) BasisSet (class in psi4.core) basisset() (psi4.core.CubeProperties method) (psi4.core.JK method) (psi4.core.MintsHelper method) (psi4.core.OrbitalSpace method) (psi4.core.Wavefunction method) BBB (T) CORRECTION ENERGY BCCD_MAXITER (CCENERGY) be_quiet() (in module psi4.core) begin() (psi4.core.Slice method) BENCH (GLOBALS) benchmark_blas1() (in module psi4.core) benchmark_blas2() (in module psi4.core) benchmark_blas3() (in module psi4.core) benchmark_disk() (in module psi4.core)

benchmark_integrals() (in module psi4.core) benchmark_math() (in module psi4.core) BENDAZZOLI (DETCI) beta_corr_to_pitzer() (psi4.core.IntegralTransform method) beta_orbital_space() (psi4.core.Wavefunction method) BFS() (psi4.core.Molecule method) bibtex() (psi4.core.Dispersion method) bIndex() (psi4.core.MOSpace method) bits() (psi4.core.PointGroup method) blank() (psi4.core.SuperFunctional static method) blend() (psi4.core.BasisSet method) block_diagonal_array() (in module psi4.driver.p4util) BlockOPoints (class in psi4.core) blocks() (psi4.core.MolecularGrid method) Bohr (psi4.core.GeometryUnits attribute) bohr_per_ang (psi4.driver.p4util.InPsight attribute) bond_width (psi4.driver.p4util.InPsight attribute) bonding_alpha (psi4.driver.p4util.InPsight attribute) bonds (psi4.driver.p4util.InPsight attribute) bOrbs() (psi4.core.MOSpace method) BORDER (PE) BORDER_N_REDIST (PE) BORDER_REDIST_ORDER (PE) BORDER_REDIST_POL (PE) BORDER_RMIN (PE) BORDER_RMIN_UNIT (PE) BORDER_TYPE (PE) BoysLocalizer (class in psi4.core) BrianQC BRIANQC_ENABLE (GLOBALS) BRIANQC_INSTALL_PATH, [1] BRIANQC_SDK_INSTALL BRUECKNER CONVERGED BRUECKNER_MAXITER (FNOCC) BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) BSSE bsse_type (psi4.driver.driver_nbody.ManyBodyComputer attribute) BsseEnum (class in psi4.driver.driver_nbody) BSVec (class in psi4.core) bugs build() (psi4.core.BasisSet static method) (psi4.core.DFTGrid static method) (psi4.core.Dispersion static method) (psi4.core.JK static method) (psi4.core.Localizer static method) (psi4.core.VBase static method) (psi4.core.Wavefunction static method) build_base() (psi4.core.Functional static method) build_cabs_space() (psi4.core.OrbitalSpace static method) build_collocation_cache() (psi4.core.VBase method) build_JK() (psi4.core.JK static method) build_ri_space() (psi4.core.OrbitalSpace static method) build_SAD() (psi4.core.SADGuess static method) build_tasks() (psi4.driver.driver_cbs.CompositeComputer method) (psi4.driver.driver_findif.FiniteDifferenceComputer method) (psi4.driver.driver_nbody.ManyBodyComputer method)

C

C() (psi4.core.OrbitalSpace method) c1_deep_copy() (psi4.core.CUHF method) (psi4.core.RHF method) (psi4.core.ROHF method) (psi4.core.UHF method) (psi4.core.Wavefunction method) c2_x() (psi4.core.SymmetryOperation method) c2_y() (psi4.core.SymmetryOperation method) c2_z() (psi4.core.SymmetryOperation method) C_add() (psi4.core.JK method) c_alpha() (psi4.core.SuperFunctional method) C_clear() (psi4.core.JK method) c_functional() (psi4.core.SuperFunctional method) c_functionals() (psi4.core.SuperFunctional method) C_left_add() (psi4.core.JK method) c_omega() (psi4.core.SuperFunctional method) c_os_alpha() (psi4.core.SuperFunctional method) C_right_add() (psi4.core.JK method) c_ss_alpha() (psi4.core.SuperFunctional method) Ca() (psi4.core.SADGuess method) (psi4.core.Wavefunction method) Ca_subset() (psi4.core.Wavefunction method) CACHELEVEL (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCTRANSORT) (DCT) (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) CARTESIAN_SYM_TOLERANCE (OPTKING) Cb() (psi4.core.SADGuess method) (psi4.core.Wavefunction method) Cb_subset() (psi4.core.Wavefunction method) CBS CORRELATION ENERGY CBS NUMBER CBS REFERENCE ENERGY CBS TOTAL ENERGY cbs() extrapolation schemes output setting keywords theory, [1], [2] cbs() (in module psi4.driver) cbsrec (psi4.driver.driver_cbs.CompositeComputer attribute) CC theory CC (DETCI) CC ALPHA-ALPHA PAIR ENERGIES CC ALPHA-BETA PAIR ENERGIES CC CORRELATION ENERGY CC CORRELATION KINETIC ENERGY CC CORRELATION POTENTIAL ENERGY CC CORRELATION VIRIAL RATIO CC D1 DIAGNOSTIC CC D2 DIAGNOSTIC CC DIPOLE CC NEW D1 DIAGNOSTIC CC SINGLET PAIR ENERGIES CC T1 DIAGNOSTIC CC TOTAL ENERGY CC TRIPLET PAIR ENERGIES CC VIRIAL RATIO CC(n-1)(n) CORRELATION ENERGY CC(n-1)(n) TOTAL ENERGY CC(n-1)(n)_L CORRELATION ENERGY CC(n-1)(n)_L TOTAL ENERGY CC, coupled cluster CC2 ALPHA-ALPHA PAIR ENERGIES CC2 ALPHA-BETA PAIR ENERGIES CC2 CORRELATION ENERGY CC2 DIPOLE POLARIZABILITY @ xNM CC2 DIPOLE POLARIZABILITY TENSOR @ xNM CC2 QUADRUPOLE POLARIZABILITY @ xNM CC2 QUADRUPOLE POLARIZABILITY TENSOR @ xNM CC2 ROTATION (LEN) ORIGIN-DEPENDENCE @ xNM CC2 SINGLET PAIR ENERGIES CC2 SPECIFIC ROTATION (LEN) @ xNM (MVG) (VEL) CC2 TOTAL ENERGY CC2 TRIPLET PAIR ENERGIES CC3 ALPHA-ALPHA PAIR ENERGIES CC3 ALPHA-BETA PAIR ENERGIES CC3 CORRELATION ENERGY CC3 SINGLET PAIR ENERGIES CC3 TOTAL ENERGY CC3 TRIPLET PAIR ENERGIES CC3_FOLLOW_ROOT (CCEOM) CC4 CORRELATION ENERGY CC4 TOTAL ENERGY CC_A_RAS3_MAX (DETCI) CC_B_RAS3_MAX (DETCI) CC_DIIS_MAX_VECS (DFOCC) CC_DIIS_MIN_VECS (DFOCC) 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) CCD CORRELATION ENERGY CCD DOUBLES ENERGY CCD OPPOSITE-SPIN CORRELATION ENERGY CCD SAME-SPIN CORRELATION ENERGY CCD SINGLES ENERGY CCD TOTAL ENERGY CCD_E_CONVERGENCE (SAPT) CCD_MAXITER (SAPT) CCD_T_CONVERGENCE (SAPT) ccdensity() (in module psi4.core) ccenergy() (in module psi4.core) cceom() (in module psi4.core) cchbar() (in module psi4.core) CCL_ENERGY (OCC) cclambda() (in module psi4.core) CCn CORRELATION ENERGY CCn TOTAL ENERGY CCn-1a CORRELATION ENERGY CCn-1a TOTAL ENERGY CCn-1b CORRELATION ENERGY CCn-1b TOTAL ENERGY CCn-3 CORRELATION ENERGY CCn-3 TOTAL ENERGY CCname ROOT m (h) -> ROOT n (i) EINSTEIN A (LEN) CCname ROOT m (h) -> ROOT n (i) EINSTEIN B (LEN) CCname ROOT m (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN) CCname ROOT m (h) -> ROOT n (i) ROTATORY STRENGTH (LEN) (VEL) CCname ROOT m (IN h) -> ROOT n (IN i) EINSTEIN A (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) EINSTEIN B (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (LEN) CCname ROOT m (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (LEN) (VEL) CCname ROOT m -> ROOT n EINSTEIN A (LEN) (LEN) CCname ROOT m -> ROOT n EINSTEIN B (LEN) (LEN) CCname ROOT m -> ROOT n OSCILLATOR STRENGTH (LEN) (LEN) CCname ROOT m -> ROOT n ROTATORY STRENGTH (LEN) (LEN) (VEL), [1] CCname ROOT n (h) CORRELATION ENERGY (h), [1], [2] (IN h), [1], [2], [3] CCname ROOT n CORRELATION ENERGY CCname ROOT n CORRELATION ENERGY - h TRANSITION CCname ROOT n DIPOLE CCname ROOT n DIPOLE - h TRANSITION CCname ROOT n QUADRUPOLE CCname ROOT n QUADRUPOLE - h TRANSITION CCname ROOT n TOTAL ENERGY CCname ROOT n TOTAL ENERGY - h TRANSITION CCnn CORRELATION ENERGY CCnn TOTAL ENERGY ccresponse() (in module psi4.core) CCSD ALPHA-ALPHA PAIR ENERGIES CCSD ALPHA-BETA PAIR ENERGIES CCSD CORRELATION ENERGY CCSD DIPOLE POLARIZABILITY @ xNM CCSD DIPOLE POLARIZABILITY TENSOR @ xNM CCSD DOUBLES ENERGY CCSD ITERATIONS CCSD OPPOSITE-SPIN CORRELATION ENERGY CCSD QUADRUPOLE POLARIZABILITY @ xNM CCSD QUADRUPOLE POLARIZABILITY TENSOR @ xNM CCSD ROTATION (LEN) ORIGIN-DEPENDENCE @ xNM CCSD SAME-SPIN CORRELATION ENERGY CCSD SINGLES ENERGY CCSD SINGLET PAIR ENERGIES CCSD SPECIFIC ROTATION (LEN) @ xNM (MVG) (VEL) CCSD TOTAL ENERGY CCSD TRIPLET PAIR ENERGIES CCSD(AT) CORRELATION ENERGY CCSD(AT) TOTAL ENERGY CCSD(T) density-fitting CCSD(T) CORRELATION ENERGY CCSD(T) TOTAL ENERGY CCSD(T)_L CORRELATION ENERGY CCSD(T)_L TOTAL ENERGY CCSDT CORRELATION ENERGY CCSDT TOTAL ENERGY CCSDT(Q) CORRELATION ENERGY CCSDT(Q) TOTAL ENERGY CCSDT(Q)/A CORRELATION ENERGY CCSDT(Q)/A TOTAL ENERGY CCSDT(Q)/B CORRELATION ENERGY CCSDT(Q)/B TOTAL ENERGY CCSDT(Q)_L CORRELATION ENERGY CCSDT(Q)_L TOTAL ENERGY CCSDT-1a CORRELATION ENERGY CCSDT-1a TOTAL ENERGY CCSDT-1b CORRELATION ENERGY CCSDT-1b TOTAL ENERGY CCSDT-3 CORRELATION ENERGY CCSDT-3 TOTAL ENERGY CCSDTQ CORRELATION ENERGY CCSDTQ TOTAL ENERGY CCSDTQ-1a CORRELATION ENERGY CCSDTQ-1a TOTAL ENERGY CCSDTQ-1b CORRELATION ENERGY CCSDTQ-1b TOTAL ENERGY CCSDTQ-3 CORRELATION ENERGY CCSDTQ-3 TOTAL ENERGY cctransort() (in module psi4.core) cctriples() (in module psi4.core) CCWavefunction (class in psi4.core) CdSalc (class in psi4.core) CdSalcList (class in psi4.core) cdsalcs() (psi4.core.MintsHelper method) center_of_mass() (psi4.core.Molecule method) CEPA CEPA(0) CORRELATION ENERGY CEPA(0) DIPOLE CEPA(0) DOUBLES ENERGY CEPA(0) OPPOSITE-SPIN CORRELATION ENERGY CEPA(0) QUADRUPOLE CEPA(0) SAME-SPIN CORRELATION ENERGY CEPA(0) SINGLES ENERGY CEPA(0) TOTAL ENERGY CEPA(1) CORRELATION ENERGY CEPA(1) DOUBLES ENERGY CEPA(1) OPPOSITE-SPIN CORRELATION ENERGY CEPA(1) SAME-SPIN CORRELATION ENERGY CEPA(1) SINGLES ENERGY CEPA(1) TOTAL ENERGY CEPA(2) CORRELATION ENERGY CEPA(2) DOUBLES ENERGY CEPA(2) OPPOSITE-SPIN CORRELATION ENERGY CEPA(2) SAME-SPIN CORRELATION ENERGY CEPA(2) SINGLES ENERGY CEPA(2) TOTAL ENERGY CEPA(3) CORRELATION ENERGY CEPA(3) DOUBLES ENERGY CEPA(3) OPPOSITE-SPIN CORRELATION ENERGY CEPA(3) SAME-SPIN CORRELATION ENERGY CEPA(3) SINGLES ENERGY CEPA(3) TOTAL ENERGY CEPA_LEVEL (FNOCC) CEPA_NO_SINGLES (FNOCC) CEPA_OS_SCALE (OCC) CEPA_SOS_SCALE (OCC) CEPA_SS_SCALE (OCC) CEPA_TYPE (OCC) Cfour CFOUR ERROR CODE 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) cg_solver() (in module psi4.driver.p4util) chain_dot() (psi4.core.Matrix method) change_file_namespace() (psi4.core.IO static method) char_table() (psi4.core.PointGroup method) character() (psi4.core.IrreducibleRepresentation method) CharacterTable (class in psi4.core) charge molecule charge() (psi4.core.Molecule method) check_phases() (psi4.core.HF method) CheMPS2 CHOLESKY (DFOCC) cholesky_factorize() (psi4.core.Matrix method) CHOLESKY_TOLERANCE (DFOCC) (FNOCC) (SCF) CI arbitrary-order coupled-cluster theory arbitrary-order perturbation theory basic-keywords multi-configurational self-consistent-field spin multiplicities of higher roots theory CI CORRELATION ENERGY CI DIPOLE CI QUADRUPOLE CI ROOT n -> ROOT m DIPOLE CI ROOT n -> ROOT m QUADRUPOLE CI ROOT n CORRELATION ENERGY CI ROOT n DIPOLE CI ROOT n QUADRUPOLE CI ROOT n TOTAL ENERGY CI STATE-AVERAGED CORRELATION ENERGY CI STATE-AVERAGED TOTAL ENERGY CI TOTAL ENERGY CI_DIIS (MCSCF) CI_FILE_START (DETCI) CI_MAXITER (DETCI) ci_nat_orbs() (psi4.core.CIWavefunction method) CI_NUM_THREADS (DETCI) CI_TYPE (GLOBALS) CIBLKS_PRINT (DETCI) CIn CORRELATION ENERGY CIn TOTAL ENERGY CISD CORRELATION ENERGY CISD DIPOLE CISD DOUBLES ENERGY CISD OPPOSITE-SPIN CORRELATION ENERGY CISD QUADRUPOLE CISD SAME-SPIN CORRELATION ENERGY CISD SINGLES ENERGY CISD TOTAL ENERGY CISDT CORRELATION ENERGY CISDT TOTAL ENERGY CISDTQ CORRELATION ENERGY CISDTQ TOTAL ENERGY citation() (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.SuperFunctional method) CIVector (class in psi4.core) CIWavefunction (class in psi4.core) Ck() (psi4.core.SOMCSCF method) clean() (in module psi4.core) clean_options() (in module psi4.core) clean_timers() (in module psi4.core) clean_variables() (in module psi4.core) cleanup_ci() (psi4.core.CIWavefunction method) cleanup_dpd() (psi4.core.CIWavefunction method) clear() (psi4.core.BSVec method) (psi4.core.ExternalPotential method) (psi4.core.OEProp method) clear_all() (psi4.core.DFHelper method) clear_collocation_cache() (psi4.core.VBase method) clear_D_prev() (psi4.core.CompositeJK method) clear_external_cpscf_perturbations() (psi4.core.HF method) clear_external_potentials() (psi4.core.HF method) clear_spaces() (psi4.core.DFHelper method) clone() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.Molecule method) (psi4.core.Vector method) close() (psi4.core.IO method) close_io_files() (psi4.core.CIVector method) close_outfile() (in module psi4.core) coef (psi4.core.SalcComponent attribute) coef() (psi4.core.GaussianShell method) coldim() (psi4.core.dpdbuf4 method) (psi4.core.dpdfile2 method) (psi4.core.Matrix method) COLLAPSE_SIZE (DETCI) COLLAPSE_WITH_LAST (CCEOM) COLLAPSE_WITH_LAST_CC3 (CCEOM) collocation collocation_size() (psi4.core.MolecularGrid method) colors (psi4.driver.p4util.InPsight attribute) cols() (psi4.core.Matrix method) com_fixed() (psi4.core.Molecule method) comment() (psi4.core.Molecule method) compare() (in module psi4) compare_cubes() (in module psi4) compare_fchkfiles() (in module psi4) (in module psi4.driver) (in module psi4.driver.p4util) compare_fcidumps() (in module psi4) (in module psi4.driver) (in module psi4.driver.p4util) compare_integers() (in module psi4) compare_matrices() (in module psi4) compare_moldenfiles() (in module psi4) (in module psi4.driver) (in module psi4.driver.p4util) compare_molrecs() (in module psi4) compare_recursive() (in module psi4) compare_values() (in module psi4) compare_vectors() (in module psi4) compare_vibinfos() (in module psi4.driver.qcdb.vib) (in module qcdb) compare_wavefunctions() (in module psi4) compilers compiling complete_basis_set() see cbs() COMPLEX_TOLERANCE (CCEOM) CompositeJK (class in psi4.core) COMPUT_S2 (DFOCC) compute() (psi4.core.Deriv method) (psi4.core.DFEP2Wavefunction method) (psi4.core.JK method) (psi4.core.OEProp method) (psi4.core.OneBodyAOInt method) (psi4.driver.AtomicComputer method) (psi4.driver.driver_cbs.CompositeComputer method) (psi4.driver.driver_findif.FiniteDifferenceComputer method) (psi4.driver.driver_nbody.ManyBodyComputer method) (psi4.driver.task_base.BaseComputer method) compute_AFock() (psi4.core.SOMCSCF method) compute_density() (psi4.core.CubeProperties method) compute_df() (psi4.core.Deriv method) compute_E() (psi4.core.HF method) compute_energy() (psi4.core.Dispersion method) (psi4.core.HF method) (psi4.core.Wavefunction method) (psi4.driver.EmpiricalDispersion method) compute_esp_over_grid_in_memory() (psi4.core.ESPPropCalc method) compute_field_over_grid_in_memory() (psi4.core.ESPPropCalc method) compute_fock_like_matrices() (psi4.core.IntegralTransform method) compute_functional() (psi4.core.Functional method) (psi4.core.SuperFunctional method) compute_functions() (psi4.core.BasisFunctions method) compute_fvpi() (psi4.core.HF method) compute_gradient() (psi4.core.Dispersion method) (psi4.core.VBase method) (psi4.core.Wavefunction method) (psi4.driver.EmpiricalDispersion method) compute_guess() (psi4.core.SADGuess method) compute_hessain() (psi4.core.VBase method) compute_hessian() (psi4.core.Dispersion method) (psi4.core.Wavefunction method) (psi4.driver.EmpiricalDispersion method) compute_Hk() (psi4.core.SOMCSCF method) compute_initial_E() (psi4.core.HF method) compute_list (psi4.driver.driver_cbs.CompositeComputer attribute) COMPUTE_MP4_TRIPLES (FNOCC) compute_orbital_gradient() (psi4.core.CUHF method) (psi4.core.HF method) (psi4.core.RHF method) (psi4.core.ROHF method) (psi4.core.UHF method) compute_orbitals() (psi4.core.CubeProperties method) compute_phi() (psi4.core.BasisSet method) compute_points() (psi4.core.PointFunctions method) compute_products() (psi4.driver.p4util.SolverEngine method) compute_properties() (psi4.core.CubeProperties method) compute_Q() (psi4.core.SOMCSCF method) compute_Qk() (psi4.core.SOMCSCF method) compute_shell() (psi4.core.OneBodyAOInt method) (psi4.core.ThreeCenterOverlapInt method) (psi4.core.TwoBodyAOInt method) (psi4.core.TwoElectronInt method) compute_spin_contamination() (psi4.core.HF method) compute_state_transfer() (psi4.core.CIWavefunction method) compute_thc_factorization() (psi4.core.LS_THC_Computer method) COMPUTE_TRIPLES (FNOCC) compute_V() (psi4.core.VBase method) compute_Vx() (psi4.core.VBase method) computed (psi4.driver.AtomicComputer attribute) computed_shells_per_iter() (psi4.core.JK method) computeExternExternInteraction() (psi4.core.ExternalPotential method) computeNuclearEnergy() (psi4.core.ExternalPotential method) computePotentialMatrix() (psi4.core.ExternalPotential method) computer (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) CONDA_PREFIX, [1] connectivity() (psi4.core.Molecule method) CONSECUTIVE_BACKSTEPS (OPTKING) construct_from_pydict() (psi4.core.BasisSet static method) contact continuum solvation, [1] converged (psi4.core.Localizer attribute) convergence criteria geometry optimization ConvergenceError coord() (psi4.core.GaussianShell method) copy() (psi4.core.CIVector method) (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.Vector method) copy_file_from_scratch() (in module psi4.driver) (in module psi4.driver.p4util) copy_file_to_scratch() (in module psi4.driver) (in module psi4.driver.p4util) copy_lower_to_upper() (psi4.core.Matrix method) copy_upper_to_lower() (psi4.core.Matrix method) core_hamiltonian_grad() (psi4.core.MintsHelper method) corl_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper) CORR_ANSATZ (PSIMRCC) CORR_CCSD_T (PSIMRCC) CORR_CHARGE (PSIMRCC) CORR_MULTP (PSIMRCC) CORR_WFN (PSIMRCC) Correlated (psi4.core.DerivCalcType attribute) CorrelationFactor (class in psi4.core) CorrelationTable (class in psi4.core) COSMO COSX_BASIS_TOLERANCE (SCF) COSX_DENSITY_TOLERANCE (SCF) COSX_INTS_TOLERANCE (SCF) COSX_MAXITER_FINAL (SCF) COSX_OVERLAP_FITTING (SCF) COSX_PRUNING_SCHEME (SCF) COSX_RADIAL_POINTS_FINAL (SCF) COSX_RADIAL_POINTS_INITIAL (SCF) COSX_SPHERICAL_POINTS_FINAL (SCF) COSX_SPHERICAL_POINTS_INITIAL (SCF) Cotton-ordering coulomb() (psi4.core.FISAPT method) count() (psi4.core.BSVec method) counterpoise correction COUPLED_INDUCTION (SAPT) COUPLING (PSIMRCC) COUPLING_TERMS (PSIMRCC) COVALENT_CONNECT (OPTKING) cp setting keywords cp (psi4.driver.driver_nbody.BsseEnum attribute) CP-CORRECTED 2-BODY INTERACTION ENERGY cphf_converged() (psi4.core.HF method) cphf_Hx() (psi4.core.HF method) CPHF_MEM_SAFETY_FACTOR (CPHF) CPHF_R_CONVERGENCE (FISAPT) (SAPT) cphf_solve() (psi4.core.HF method) CPHF_TASKS (CPHF) CPPE crashclean() (psi4.core.IOManager method) create_matrices() (psi4.core.CdSalcList method) (psi4.core.MultipoleSymmetry method) create_matrix() (psi4.core.MatrixFactory method) create_plugin() (in module psi4.driver) create_psi4_string_from_molecule() (psi4.core.Molecule method) cross() (psi4.core.Vector3 method) Ct() (psi4.core.ROHF method) Cube cubeprop cubeprop() (in module psi4.driver) (in module psi4.driver.p4util) CUBEPROP_BASIS_FUNCTIONS (GLOBALS) CUBEPROP_FILEPATH (GLOBALS) CUBEPROP_ISOCONTOUR_THRESHOLD (GLOBALS) CUBEPROP_ORBITALS (GLOBALS) CUBEPROP_TASKS (GLOBALS) CubeProperties (class in psi4.core) 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) CURRENT CORRELATION ENERGY CURRENT DIPOLE CURRENT DIPOLE GRADIENT CURRENT ENERGY CURRENT GRADIENT CURRENT HESSIAN CURRENT REFERENCE ENERGY current_AFock() (psi4.core.SOMCSCF method) current_ci_energy() (psi4.core.SOMCSCF method) current_docc_energy() (psi4.core.SOMCSCF method) current_IFock() (psi4.core.SOMCSCF method) current_total_energy() (psi4.core.SOMCSCF method) CUSTOM SCS-LCCD CORRELATION ENERGY CUSTOM SCS-LCCD TOTAL ENERGY CUSTOM SCS-MP2 CORRELATION ENERGY CUSTOM SCS-MP2 TOTAL ENERGY CUSTOM SCS-MP2.5 CORRELATION ENERGY CUSTOM SCS-MP2.5 TOTAL ENERGY CUSTOM SCS-MP3 CORRELATION ENERGY CUSTOM SCS-MP3 TOTAL ENERGY CUSTOM SCS-OLCCD CORRELATION ENERGY CUSTOM SCS-OLCCD TOTAL ENERGY CUSTOM SCS-OMP2 CORRELATION ENERGY CUSTOM SCS-OMP2 TOTAL ENERGY CUSTOM SCS-OMP2.5 CORRELATION ENERGY CUSTOM SCS-OMP2.5 TOTAL ENERGY CUSTOM SCS-OMP3 CORRELATION ENERGY CUSTOM SCS-OMP3 TOTAL ENERGY CUSTOM SCS-OREMP2 CORRELATION ENERGY CUSTOM SCS-OREMP2 TOTAL ENERGY CUSTOM SCS-REMP2 CORRELATION ENERGY CUSTOM SCS-REMP2 TOTAL ENERGY CUSTOM_COORDS (OPTKING) CUTOFF (DFOCC) (OCC) CUTOFF_AMPS_PRINT (ADC)

D

d() (psi4.core.Dispersion method) D() (psi4.core.JK method) d_conv (psi4.driver.SCFConvergenceError attribute) D_CONVERGENCE (MCSCF) (SCF) D_vector() (psi4.core.CIWavefunction method) Da() (psi4.core.SADGuess method) (psi4.core.Wavefunction method) Da_subset() (psi4.core.Wavefunction method) DAMP_INDUCED (PE) DAMP_MULTIPOLE (PE) damping DAMPING_CONVERGENCE (SCF) DAMPING_FACTOR_INDUCED (PE) DAMPING_FACTOR_MULTIPOLE (PE) DAMPING_PERCENTAGE (DCT) (PSIMRCC) (SCF) damping_update() (psi4.core.HF method) Dao() (psi4.core.VBase method) dashcoeff_supplement (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) dashlevel (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) dashlevel_citation (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) dashparams (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) dashparams_citation (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) DASUM() (in module psi4.core) database() adding new available output setting keywords database() (in module psi4.driver.wrapper_database) davidson_solver() (in module psi4.driver.p4util) DAXPY() (in module psi4.core) db() see database() Db() (psi4.core.SADGuess method) (psi4.core.Wavefunction method) db_name DATABASE MEAN ABSOLUTE DEVIATION db_name DATABASE MEAN SIGNED DEVIATION db_name DATABASE ROOT-MEAN-SQUARE DEVIATION Db_subset() (psi4.core.Wavefunction method) dcalc() (psi4.core.CIVector method) DCOPY() (in module psi4.core) DCT theory DCT LAMBDA ENERGY DCT SCF ENERGY DCT THREE-PARTICLE ENERGY DCT TOTAL ENERGY dct() (in module psi4.core) DCT_FUNCTIONAL (DCT) DCT_GUESS (DCT) DCT_TYPE (DCT) DD SOLVATION ENERGY dd_density_integral() (psi4.core.NumIntHelper method) DDOT() (in module psi4.core) ddx DDX (GLOBALS) DDX_DIIS_MAX_VECS (DDX) DDX_ETA (DDX) DDX_FMM (DDX) DDX_FMM_LOCAL_LMAX (DDX) DDX_FMM_MULTIPOLE_LMAX (DDX) DDX_INCORE (DDX) DDX_LMAX (DDX) DDX_LOGFILE (DDX) DDX_MAXITER (DDX) DDX_MODEL (DDX) DDX_N_LEBEDEV (DDX) DDX_RADII (DDX) DDX_RADII_SCALING (DDX) DDX_RADII_SET (DDX) DDX_SHIFT (DDX) DDX_SOLUTE_RADIAL_POINTS (DDX) DDX_SOLUTE_SPHERICAL_POINTS (DDX) DDX_SOLVATION_CONVERGENCE (DDX) DDX_SOLVENT (DDX) DDX_SOLVENT_EPSILON (DDX) DDX_SOLVENT_EPSILON_OPTICAL (DDX) DDX_SOLVENT_KAPPA (DDX) deactivate_all_fragments() (psi4.core.Molecule method) DEBUG (CCDENSITY) (CPHF) (GLOBALS) deep_copy() (psi4.core.Wavefunction method) Default (psi4.core.DerivCalcType attribute) defines (psi4.driver.p4util.InPsight attribute) degen() (psi4.core.CorrelationTable method) del_array_variable() (in module psi4.core) (psi4.core.Wavefunction method) del_potential_variable() (psi4.core.Wavefunction method) del_scalar_variable() (in module psi4.core) (psi4.core.Wavefunction method) del_variable() (in module psi4.core) (psi4.core.Wavefunction method) DELETE_TEI (CCTRANSORT) delta() (psi4.core.BasisExtents method) DENOMINATOR_ALGORITHM (SAPT) DENOMINATOR_DELTA (SAPT) denominator_occ() (psi4.core.LaplaceDenominator method) (psi4.core.TLaplaceDenominator method) denominator_vir() (psi4.core.LaplaceDenominator method) (psi4.core.TLaplaceDenominator method) density-fitting CCSD(T) MP2 density_cutoff() (psi4.core.Functional method) (psi4.core.LibXCFunctional method) density_integral() (psi4.core.NumIntHelper method) density_tolerance() (psi4.core.SuperFunctional method) Deriv (class in psi4.core) deriv() (psi4.core.BasisFunctions method) (psi4.core.SuperFunctional method) DerivCalcType (class in psi4.core) DERTYPE (EFP) (GLOBALS) Descending (psi4.core.DiagonalizeOrder attribute) description (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) description() (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.SuperFunctional method) DETCI AVG DVEC NORM detci() (in module psi4.core) DETCI_FREEZE_CORE (DETCI) DF-CCSD(T) DF-MP2 theory DF_BASIS_CC (FNOCC) (GLOBALS) DF_BASIS_DCT (DCT) DF_BASIS_ELST (SAPT) DF_BASIS_EP2 (DFEP2) DF_BASIS_GUESS (SCF) DF_BASIS_MCSCF (DETCI) DF_BASIS_MP2 (DFMP2) (DLPNO) 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) dfh() (psi4.core.MemDFJK method) DFHelper (class in psi4.core) dfmp2() (in module psi4.core) DFMP2_MEM_FACTOR (DFMP2) DFMP2_P2_TOLERANCE (DFMP2) DFMP2_P_TOLERANCE (DFMP2) dfocc() (in module psi4.core) DFSOMCSCF (class in psi4.core) DFT, [1] available functionals theory DFT DIPOLE GRADIENT DFT FUNCTIONAL TOTAL ENERGY DFT TOTAL ENERGY DFT TOTAL GRADIENT DFT TOTAL HESSIAN DFT VV10 ENERGY DFT XC ENERGY 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_DENSITY_TOLERANCE (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_REMOVE_DISTANT_POINTS (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) DFT_WEIGHTS_TOLERANCE (SCF) DFTD3 DFTD4 DFTensor (class in psi4.core) DFTGrid (class in psi4.core) DFTNL DGBMV() (in module psi4.core) DGEEV() (in module psi4.core) DGEMM() (in module psi4.core) DGEMV() (in module psi4.core) DGER() (in module psi4.core) DGETRF() (in module psi4.core) DGETRI() (in module psi4.core) DGETRS() (in module psi4.core) dHF() (psi4.core.FISAPT method) diag_h() (psi4.core.CIWavefunction method) DIAG_METHOD (DETCI) DIAGONAL_CCSD_T (PSIMRCC) diagonalize() (psi4.core.Matrix method) DIAGONALIZE_HEFF (PSIMRCC) DiagonalizeOrder (class in psi4.core) DIE_IF_NOT_CONVERGED (GLOBALS) DIIS (CCENERGY) (CCLAMBDA) (CCRESPONSE) (class in psi4.driver.p4util) (DETCI) (MCSCF) (SCF) diis() (psi4.core.CUHF method) (psi4.core.HF method) (psi4.core.RHF method) (psi4.core.ROHF method) (psi4.core.UHF method) diis_enabled_ (psi4.core.HF attribute) DIIS_FREQ (DETCI) diis_manager_ (psi4.core.HF attribute) DIIS_MAX_VECS (DCT) (DETCI) (FNOCC) (MCSCF) (OCC) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCT) (DETCI) (OCC) (SCF) DIIS_RMS_ERROR (SCF) DIIS_START (PSIMRCC) (SCF) diis_start_ (psi4.core.HF attribute) DIIS_START_CONVERGENCE (DCT) DIIS_START_ITER (DETCI) dim() (psi4.core.IntVector method) (psi4.core.OrbitalSpace method) (psi4.core.Vector method) Dimension (class in psi4.core) dimpi() (psi4.core.IntVector method) (psi4.core.Vector method) DIPMOM (DETCI) (FNOCC) dipole_grad() (psi4.core.MintsHelper method) DipoleInt (class in psi4.core) DirectJK (class in psi4.core) DiskSOMCSCF (class in psi4.core) disp (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) disp() (psi4.core.FISAPT method) DISP_SIZE (FINDIF) Dispersion (class in psi4.core) DISPERSION CORRECTION ENERGY distance() (psi4.core.Vector3 method) distance_matrix() (psi4.core.Molecule method) Distributed Multipole Analysis DISTRIBUTED_MATRIX (SCF) divide() (psi4.core.CIVector method) DKH DKH_ORDER (GLOBALS) dlpno() (in module psi4.core) DLPNO-MP2 theory DLPNO_ALGORITHM (DLPNO) DLPNO_LOCAL_ORBITALS (DLPNO) DLPNO_MAXITER (DLPNO) DMA DMA DISTRIBUTED MULTIPOLES DMA TOTAL MULTIPOLES dmrg() (in module psi4.core) DMRG-CASPT2 TOTAL ENERGY DMRG-SCF TOTAL ENERGY 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) DO_CCD_DISP (SAPT) do_cubes() (psi4.core.FISAPT method) DO_DIIS (DFOCC) (OCC) DO_DISP_EXCH_SINF (SAPT) do_incfock_iter() (psi4.core.CompositeJK method) (psi4.core.DirectJK method) DO_IND30_EXCH_SINF (SAPT) DO_IND_EXCH_SINF (SAPT) DO_LEVEL_SHIFT (DFOCC) (OCC) DO_MBPT_DISP (SAPT) DO_SCS (DFOCC) (OCC) DO_SOS (DFOCC) (OCC) DO_THIRD_ORDER (SAPT) DOCC (GLOBALS) (MCSCF) doccpi() (psi4.core.Wavefunction method) docs_table_link() (in module psi4.driver) (in module psi4.driver.p4util) DOI_BASIS_TOLERANCE (DLPNO) DOI_PRUNING_SCHEME (DLPNO) DOI_RADIAL_POINTS (DLPNO) DOI_SPHERICAL_POINTS (DLPNO) domain (psi4.driver.p4util.Lineshape attribute) dot() (psi4.core.Vector3 method) DOUBLE-HYBRID CORRECTION ENERGY doublet() (in module psi4.core) (psi4.core.Matrix static method) DPD_ID() (psi4.core.IntegralTransform method) dpdbuf4 (class in psi4.core) dpdfile2 (class in psi4.core) DPOTRF() (in module psi4.core) DPOTRI() (in module psi4.core) DPOTRS() (in module psi4.core) driver (psi4.driver.AtomicComputer attribute) (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) drop_duplicates() (in module psi4.driver.p4util) DROT() (in module psi4.core) DSBMV() (in module psi4.core) DSCAL() (in module psi4.core) DSWAP() (in module psi4.core) DSYEV() (in module psi4.core) DSYMM() (in module psi4.core) DSYMV() (in module psi4.core) DSYR() (in module psi4.core) DSYR2() (in module psi4.core) DSYR2K() (in module psi4.core) DSYRK() (in module psi4.core) DSYSV() (in module psi4.core) DTBMV() (in module psi4.core) DTBSV() (in module psi4.core) DTRMM() (in module psi4.core) DTRMV() (in module psi4.core) DTRSM() (in module psi4.core) DTRSV() (in module psi4.core) dum() (psi4.core.MOSpace static method) dummy_einsums() (in module psi4.core) dummy_integratorxx() (in module psi4.core) DYNAMIC_LEVEL (OPTKING) dynamic_variable_bind() (in module psi4.driver)

E

E() (psi4.core.SymmetryOperation method) E3_SCALE (DFOCC) (OCC) e_conv (psi4.driver.SCFConvergenceError attribute) E_CONVERGENCE (CCENERGY) (CCEOM) (DCT) (DETCI) (DFOCC) (DLPNO) (FNOCC) (MCSCF) (MRCC) (OCC) (PSIMRCC) (SCF) EA_POLES (OCC) ecp_shell() (psi4.core.BasisSet method) ecp_shell_on_center() (psi4.core.BasisSet method) ecpint EFP adding new library fragments, [1] molecule specification EFP DISP ENERGY EFP ELST ENERGY EFP EXCH ENERGY EFP IND ENERGY EFP TORQUE EFP TOTAL ENERGY EFP_DISP (EFP) EFP_DISP_DAMPING (EFP) EFP_ELST (EFP) EFP_ELST_DAMPING (EFP) EFP_EXCH (EFP) EFP_IND (EFP) EFP_IND_DAMPING (EFP) EFP_QM_ELST (EFP) EFP_QM_IND (EFP) efzc() (psi4.core.Wavefunction method) EKT_EA (OCC) EKT_IP (DFOCC) (OCC) electric_field() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) electric_field_value() (psi4.core.MintsHelper method) ElectricFieldInt (class in psi4.core) electrostatic() (psi4.core.IntegralFactory method) electrostatic_potential_value() (psi4.core.MintsHelper method) ElectrostaticInt (class in psi4.core) elevation (psi4.driver.p4util.InPsight attribute) elst() (psi4.core.FISAPT method) embedding_charges (psi4.driver.driver_nbody.ManyBodyComputer attribute) EmpiricalDispersion (class in psi4.driver) (class in psi4.driver.procrouting.empirical_dispersion) end() (psi4.core.Slice method) energies_from_fcidump() (in module psi4.driver) (in module psi4.driver.p4util) energy() setting keywords energy() (in module psi4.driver) (psi4.core.Wavefunction method) ENERGY_LEVEL_SHIFT (DCT) engine (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) ENSURE_BT_CONVERGENCE (OPTKING) ENTHALPY ENTHALPY CORRECTION environment variable BRIANQC_ENABLE, [1] BRIANQC_INSTALL_PATH, [1], [2] BRIANQC_SDK_INSTALL, [1] CONDA_PREFIX, [1], [2] CRAY_ADD_RPATH CRAYPE_LINK_TYPE HOST, [1], [2] MATH_ROOT MKL_NUM_THREADS, [1] MKL_ROOT MONTAGE, [1] 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] PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12] PSIDATADIR, [1], [2], [3], [4], [5], [6], [7], [8], [9] PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18] PYTHONPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12] VMDPATH, [1]

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.Wavefunction method) epsilon_a_subset() (psi4.core.Wavefunction method) epsilon_b() (psi4.core.Wavefunction method) epsilon_b_subset() (psi4.core.Wavefunction method) erd_coef() (psi4.core.GaussianShell method) erf_complement_eri() (psi4.core.IntegralFactory method) erf_eri() (psi4.core.IntegralFactory method) ERI (class in psi4.core) eri() (psi4.core.IntegralFactory method) ESP AT CENTER n esp_at_nuclei() (psi4.core.Wavefunction method) ESPPropCalc (class in psi4.core) evals() (psi4.core.OrbitalSpace method) EX_ALLOW (DETCI) EX_LEVEL (DETCI) exch() (psi4.core.FISAPT method) EXCH_SCALE_ALPHA (SAPT) EXCITATION_RANGE (CCEOM) exists() (psi4.core.IO method) exp() (psi4.core.GaussianShell method) expand_cbs_methods() (in module psi4.driver.task_planner) expand_psivars() (in module psi4.driver.p4util) EXPLICIT_HAMILTONIAN (CPHF) exponent() (psi4.core.FittedSlaterCorrelationFactor method) EXT_FORCE_BEND (OPTKING) EXT_FORCE_CARTESIAN (OPTKING) EXT_FORCE_DIHEDRAL (OPTKING) EXT_FORCE_DISTANCE (OPTKING) EXT_FORCE_OOFP (OPTKING) extend() (psi4.core.BSVec method) EXTERN (SCF) external_pot() (psi4.core.Wavefunction method) EXTERNAL_POTENTIAL_SYMMETRY (GLOBALS) ExternalPotential (class in psi4.core) extract_subsets() (psi4.core.Molecule method) extrapolate() (psi4.driver.p4util.DIIS method) extrapolation schemes Exvals() (psi4.core.OEProp method) Eyvals() (psi4.core.OEProp method) Ezvals() (psi4.core.OEProp method)

F

f12() (psi4.core.IntegralFactory method) f12_cgtg() (psi4.core.MintsHelper method) f12_double_commutator() (psi4.core.IntegralFactory method) f12_squared() (psi4.core.IntegralFactory method) f12g12() (psi4.core.IntegralFactory method) F_CUT (DLPNO) Fa() (psi4.core.Wavefunction method) Fa_subset() (psi4.core.Wavefunction method) factory() (psi4.core.MintsHelper method) FAIL_ON_MAXITER (SCF) Failure (psi4.core.PsiReturnType attribute) FAVG (MCSCF) FAVG_CCSD_T (PSIMRCC) FAVG_START (MCSCF) Fb() (psi4.core.Wavefunction method) Fb_subset() (psi4.core.Wavefunction method) fcharge() (psi4.core.Molecule method) FCHK fchk() (in module psi4.driver) FCHKWriter (class in psi4.core) FCI (DETCI) FCI CORRELATION ENERGY FCI TOTAL ENERGY FCI_STRINGS (DETCI) fcidump() (in module psi4.driver) (in module psi4.driver.p4util) fcidump_from_file() (in module psi4.driver) (in module psi4.driver.p4util) fcidump_tei_helper() (in module psi4.core) fctl DISPERSION CORRECTION ENERGY fctldash (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) FD_PROJECT (FINDIF) FDDS_Dispersion (class in psi4.core) fdisp() (psi4.core.FISAPT method) felst() (psi4.core.FISAPT method) fexch() (psi4.core.FISAPT method) fill() (psi4.core.Dimension method) FILTER_GUESS (DETCI) FILTER_GUESS_DET1 (DETCI) FILTER_GUESS_DET2 (DETCI) FILTER_GUESS_SIGN (DETCI) filter_nonvib() (in module psi4.driver.qcdb.vib) filter_omega_to_real() (in module psi4.driver.qcdb.vib) FILTER_ZERO_DET (DETCI) finalize() (in module psi4.core) (psi4.core.HF method) (psi4.core.JK method) (psi4.core.VBase method) finalize_energy() (psi4.core.HF method) find() (psi4.core.FISAPT method) find_approximate_string_matches() (in module psi4.driver) (in module psi4.driver.p4util) find_highest_point_group() (psi4.core.Molecule method) find_occupation() (psi4.core.HF method) find_point_group() (psi4.core.Molecule method) FINDIF NUMBER findifrec (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) first() (psi4.core.AOShellCombinationsIterator method) FISAPT theory FISAPT (class in psi4.core) FISAPT_CHARGE_COMPLETENESS (FISAPT) FISAPT_CUBE_DENSMAT (FISAPT) FISAPT_CUBE_LINKIBOS (FISAPT) FISAPT_CUBE_LINKIHOS (FISAPT) FISAPT_DO_FSAPT (FISAPT) FISAPT_DO_FSAPT_DISP (FISAPT) FISAPT_DO_PLOT (FISAPT) FISAPT_EXCH_PARPERP (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_ORTHO (FISAPT) FISAPT_LINK_SELECTION (FISAPT) FISAPT_MANUAL_LINKS (FISAPT) FISAPT_MEM_SAFETY_FACTOR (FISAPT) FISAPT_PLOT_FILEPATH (FISAPT) FittedSlaterCorrelationFactor (class in psi4.core) FittingMetric (class in psi4.core) fix_com() (psi4.core.Molecule method) fix_orientation() (psi4.core.Molecule method) flabel() (psi4.core.Molecule method) FLEXIBLE_G_CONVERGENCE (OPTKING) flocalize() (psi4.core.FISAPT method) flush_outfile() (in module psi4.core) fmass() (psi4.core.Molecule method) FNO-CC FNO-CCSD(T) FNO-MP4 FNO-QCISD(T) FNOCC advanced-keywords basic-keywords fnocc() (in module psi4.core) FOLLOW_ROOT (DETCI) (MCSCF) (PSIMRCC) FOLLOW_STEP_INCREMENT (SCF) FOLLOW_STEP_SCALE (SCF) FOLLOW_VECTOR (DETCI) force_occpi() (psi4.core.Wavefunction method) FORCE_RESTART (CCENERGY)

FORCE_TWOCON (MCSCF) form_aux_matrices() (psi4.core.FDDS_Dispersion method) form_C() (psi4.core.HF method) form_cholesky_inverse() (psi4.core.FittingMetric method) form_D() (psi4.core.HF method) form_eig_inverse() (psi4.core.FittingMetric method) form_F() (psi4.core.HF method) form_FDSmSDF() (psi4.core.HF method) form_fitting_metric() (psi4.core.FittingMetric method) form_full_inverse() (psi4.core.FittingMetric method) form_G() (psi4.core.HF method) form_H() (psi4.core.HF method) form_initial_C() (psi4.core.HF method) form_initial_F() (psi4.core.HF method) form_opdm() (psi4.core.CIWavefunction method) form_QR_inverse() (psi4.core.FittingMetric method) form_rotation_matrix() (psi4.core.SOMCSCF method) form_Shalf() (psi4.core.HF method) form_symmetry_information() (psi4.core.Molecule method) form_tpdm() (psi4.core.CIWavefunction method) form_unc_amplitude() (psi4.core.FDDS_Dispersion method) form_V() (psi4.core.HF method) format_molecule_for_input() (in module psi4.driver.p4util) format_molecule_for_mol() (psi4.core.Molecule method) format_options_for_input() (in module psi4.driver.p4util) FRAC_DIIS (SCF) FRAC_LOAD (SCF) frac_nuke() (in module psi4.driver.frac) FRAC_OCC (SCF) frac_performed_ (psi4.core.HF attribute) FRAC_RENORMALIZE (SCF) frac_renormalize() (psi4.core.HF method) FRAC_START (SCF) frac_traverse() (in module psi4.driver.frac) FRAC_VAL (SCF) FRAG_MODE (OPTKING) FRAG_REF_ATOMS (OPTKING) FragmentType (class in psi4.core) free_atom_volumes() (in module psi4.driver.p4util) FREEZE_ALL_DIHEDRALS (OPTKING) FREEZE_CORE (GLOBALS) (SAPT) freeze_core() (psi4.core.FISAPT method) FREEZE_CORE_POLICY (GLOBALS) FREEZE_INTERFRAG (OPTKING) FREEZE_INTRAFRAG (OPTKING) freq() see frequency(); freq() (in module psi4.driver) frequencies() see frequency(); frequencies() (in module psi4.driver) (psi4.core.Wavefunction method) frequency() setting keywords frequency() (in module psi4.driver) from_array() (psi4.core.Matrix class method) (psi4.core.Vector class method) from_arrays() (psi4.core.Molecule class method) from_dict() (psi4.core.Molecule static method) from_file() (psi4.core.Wavefunction static method) from_list() (psi4.core.Dimension class method) (psi4.core.Matrix class method) (psi4.core.Vector class method) from_schema() (psi4.core.Molecule class method) from_serial() (psi4.core.Matrix class method) (psi4.core.Vector class method) from_string() (psi4.core.Molecule class method) Frozen natural orbital coupled cluster Frozen Natural Orbitals FROZEN_BEND (OPTKING) FROZEN_CARTESIAN (OPTKING) FROZEN_DIHEDRAL (OPTKING) FROZEN_DISTANCE (OPTKING) FROZEN_DOCC (GLOBALS) FROZEN_OOFP (OPTKING) FROZEN_UOCC (GLOBALS) frzcpi() (psi4.core.Wavefunction method) frzvpi() (psi4.core.Wavefunction method) fsymbol() (psi4.core.Molecule method) ftrue_atomic_number() (psi4.core.Molecule method) Full (psi4.core.SaveType attribute) full_geometry() (psi4.core.Molecule method) FULL_HESS_EVERY (OPTKING) FULL_MATRIX (CCEOM) full_name() (psi4.core.PointGroup method) full_pg_n() (psi4.core.Molecule method) function call geometry optimization gradient hessian vibrational analysis function_index (psi4.core.GaussianShell attribute) function_to_center() (psi4.core.BasisSet method) function_to_shell() (psi4.core.BasisSet method) Functional (class in psi4.core) functional() (psi4.core.HF method) (psi4.core.VBase method) functionals functions_local_to_global() (psi4.core.BlockOPoints method) fx() (psi4.core.Molecule method) fy() (psi4.core.Molecule method) fZ() (psi4.core.Molecule method) fz() (psi4.core.Molecule method) fzc() (psi4.core.MOSpace static method) fzv() (psi4.core.MOSpace static method)

G

G_CONVERGENCE (OPTKING) gamma (psi4.driver.p4util.Lineshape attribute) gamma() (psi4.core.CharacterTable method) gau2grid GAUGE (ADC) (CCDENSITY) (CCRESPONSE) Gaussian (class in psi4.driver.p4util) Gaussian Formatted Checkpoint GaussianShell (class in psi4.core) GaussianType (class in psi4.core) gCP GDMA gdma() (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) genbas() (psi4.core.BasisSet method) general setting keywords general_invert() (psi4.core.Matrix method) GEOM_MAXITER (OPTKING) geometry optimization constrained convergence criteria function call IRC minima output transition state geometry optimization, optimization geometry() (in module psi4.driver) (psi4.core.Molecule method) GeometryUnits (class in psi4.core) get() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.Vector method) get_active_molecule() (in module psi4.core) get_algorithm() (psi4.core.FittingMetric method) get_amplitudes() (psi4.core.CCWavefunction method) get_AO_core() (psi4.core.DFHelper method) get_AO_size() (psi4.core.DFHelper method) get_array() (psi4.core.Wavefunction method) get_array_variable() (in module psi4.core) get_array_variables() (in module psi4.core) get_basisset() (psi4.core.Wavefunction method) get_block() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.VBase method) (psi4.core.Vector method) get_bool() (psi4.core.Options method) get_COSX_grid() (psi4.core.CompositeJK method) get_current_module() (psi4.core.Options method) get_datadir() (in module psi4.core) get_default_namespace() (psi4.core.IO static method) get_default_path() (psi4.core.IOManager method) get_density() (psi4.core.Wavefunction method) get_dimension() (psi4.core.CIWavefunction method) get_dipole_field_strength() (psi4.core.Wavefunction method) get_double() (psi4.core.Options method) get_dpd_id() (psi4.core.IntegralTransform method) get_energies() (psi4.core.HF method) get_file_path() (psi4.core.IOManager method) get_fragment_charges() (psi4.core.Molecule method) get_fragment_multiplicities() (psi4.core.Molecule method) get_fragment_types() (psi4.core.Molecule method) get_fragments() (psi4.core.Molecule method) get_frozen_core_energy() (psi4.core.IntegralTransform method) get_full_point_group() (psi4.core.Molecule method) get_full_point_group_with_n() (psi4.core.Molecule method) get_global_option() (in module psi4.core) get_global_option_list() (in module psi4.core) get_int() (psi4.core.Options method) get_int_vector() (psi4.core.Options method) get_keep_dpd_so_ints() (psi4.core.IntegralTransform method) get_keep_ht_ints() (psi4.core.IntegralTransform method) get_keep_iwl_so_ints() (psi4.core.IntegralTransform method) get_local_option() (in module psi4.core) get_memory() (in module psi4.core) (in module psi4.driver) (in module psi4.driver.p4util) (psi4.core.DFHelper method) (psi4.core.IntegralTransform method)

get_method() (psi4.core.DFHelper method) get_metric() (psi4.core.FittingMetric method) get_mix_data() (psi4.core.LibXCFunctional method) get_MO_core() (psi4.core.DFHelper method) get_np_xyzw() (psi4.core.VBase method) get_num_threads() (in module psi4.core) get_omega() (psi4.core.JK method) get_omega_alpha() (psi4.core.JK method) get_omega_beta() (psi4.core.JK method) get_opdm() (psi4.core.CIWavefunction method) get_option() (in module psi4.core) get_options() (in module psi4.core) get_orbitals() (psi4.core.CIWavefunction method) get_output_file() (in module psi4.core) get_pivots() (psi4.core.FittingMetric method) get_print() (psi4.core.IntegralTransform method) (psi4.core.Wavefunction method) get_psi_results() (psi4.driver.driver_cbs.CompositeComputer method) (psi4.driver.driver_findif.FiniteDifferenceComputer method) (psi4.driver.driver_nbody.ManyBodyComputer method) get_psifile() (in module psi4.driver.p4util) get_psio() (psi4.core.IntegralTransform method) get_results() (psi4.driver.AtomicComputer method) (psi4.driver.driver_cbs.CompositeComputer method) (psi4.driver.driver_findif.FiniteDifferenceComputer method) (psi4.driver.driver_nbody.ManyBodyComputer method) get_reverse_pivots() (psi4.core.FittingMetric method) get_schwarz_cutoff() (psi4.core.DFHelper method) get_scratch_filename() (psi4.core.Wavefunction method) get_snLinK_max_am() (psi4.core.CompositeJK method) get_space_size() (psi4.core.DFHelper method) get_str() (psi4.core.Options method) get_tei_already_presorted() (psi4.core.IntegralTransform method) get_tensor() (psi4.core.DFHelper method) get_tensor_pqQ() (psi4.core.FDDS_Dispersion method) get_tensor_shape() (psi4.core.DFHelper method) get_tensor_size() (psi4.core.DFHelper method) get_tpdm() (psi4.core.CIWavefunction method) get_variable() (in module psi4.core) (psi4.core.Molecule method) (psi4.core.Wavefunction method) get_variables() (in module psi4.core) get_wcombine() (psi4.core.JK method) get_writer_file_prefix() (in module psi4.core) get_x1() (psi4.core.LS_THC_Computer method) get_x2() (psi4.core.LS_THC_Computer method) get_x3() (psi4.core.LS_THC_Computer method) get_x4() (psi4.core.LS_THC_Computer method) get_Z() (psi4.core.LS_THC_Computer method) getattr_ignorecase() (in module psi4.driver.p4util) getCharges() (psi4.core.ExternalPotential method) getpid() (psi4.core.IO method) Ghost (psi4.core.FragmentType attribute) Ghost Atoms GIBBS FREE ENERGY GIBBS FREE ENERGY CORRECTION git_version() (in module psi4.core) grac_alpha() (psi4.core.SuperFunctional method) grac_beta() (psi4.core.SuperFunctional method) grac_shift() (psi4.core.SuperFunctional method) gradient function call gradient() (in module psi4.driver) (psi4.core.SOMCSCF method) (psi4.core.Wavefunction method) gradient_on_charges() (psi4.core.ExternalPotential method) gradient_rms() (psi4.core.SOMCSCF method) GRADIENT_WRITE (FINDIF) GRID ELECTRONS ALPHA GRID ELECTRONS BETA GRID ELECTRONS TOTAL grid() (psi4.core.VBase method) group() (psi4.core.CorrelationTable method) GUESS (SCF) guess() (psi4.core.HF method) guess_Ca() (psi4.core.HF method) guess_Cb() (psi4.core.HF method) GUESS_MIX (SCF) GUESS_PERSIST (SCF) GUESS_R_CONVERGENCE (DCT) GUESS_VECTOR (DETCI)

H

H() (psi4.core.Wavefunction method) H0_BLOCK_COUPLING (DETCI) H0_BLOCK_COUPLING_SIZE (DETCI) H0_BLOCKSIZE (DETCI) H0_GUESS_SIZE (DETCI) H_approx_diag() (psi4.core.SOMCSCF method) H_BOND_CONNECT (OPTKING) H_GUESS_EVERY (OPTKING) H_UPDATE_DEN_TOL (OPTKING) hamiltonian() (psi4.core.CIWavefunction method) hamiltonian_solver() (in module psi4.driver.p4util) harmonic vibrational analysis, vibrational analysis, thermochemical analysis harmonic_analysis() (in module psi4.driver.qcdb.vib) Hartree--Fock has_array_variable() (in module psi4.core) (psi4.core.Wavefunction method) has_ECP() (psi4.core.BasisSet method) has_global_option_changed() (in module psi4.core) has_local_option_changed() (in module psi4.core) has_option_changed() (in module psi4.core) has_potential_variable() (psi4.core.Wavefunction method) has_puream() (psi4.core.BasisSet method) has_scalar_variable() (in module psi4.core) (psi4.core.Wavefunction method) has_variable() (in module psi4.core) (psi4.core.Wavefunction method) has_zmatrix() (psi4.core.Molecule method) HD_AVG (DETCI) HD_OTF (DETCI)

Hd_vector() (psi4.core.CIWavefunction method) HEFF4 (PSIMRCC) HEFF_PRINT (PSIMRCC) height (psi4.driver.p4util.InPsight attribute) hermitivitize() (psi4.core.Matrix method) hermitize() (psi4.core.Matrix method) 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.driver) (psi4.core.Wavefunction method) hessian_symmetrize() (in module psi4.driver.qcdb.vib) HESSIAN_WRITE (FINDIF) HF (class in psi4.core) HF DIPOLE GRADIENT HF KINETIC ENERGY HF POTENTIAL ENERGY HF TOTAL ENERGY HF TOTAL GRADIENT HF TOTAL HESSIAN HF VIRIAL RATIO hold_met() (psi4.core.DFHelper method) hold_options_state() (in module psi4.driver.p4util) HOST, [1]

I

i() (psi4.core.SymmetryOperation method) ICORE (DETCI) id() (psi4.core.OrbitalSpace method) IDAMAX() (in module psi4.core) identity() (psi4.core.Matrix method) Idfmo() (psi4.core.DFTensor method) Imo() (psi4.core.DFTensor method) import_ignorecase() (in module psi4.driver.p4util) INCFOCK (SCF) INCFOCK_CONVERGENCE (SCF) INCFOCK_FULL_FOCK_EVERY (SCF) ind() (psi4.core.FISAPT method) INDUCED_CONVERGENCE (PE) induction_operator() (psi4.core.MintsHelper method) inertia_tensor() (psi4.core.Molecule method) init() (psi4.core.Dimension method) (psi4.core.IntVector method) (psi4.core.Vector method) init_io_files() (psi4.core.CIVector method) initialize() (in module psi4.core) (psi4.core.DFHelper method) (psi4.core.HF method) (psi4.core.IntegralTransform method) (psi4.core.JK method) (psi4.core.VBase method) initialize_gtfock_jk() (psi4.core.HF method) initialize_jk() (psi4.core.HF method) initialized_diis_manager_ (psi4.core.HF attribute) InPsight (class in psi4.driver.p4util) input_units_to_au() (psi4.core.Molecule method) insert() (psi4.core.BSVec method) installing INTCOS_GENERATE_EXIT (OPTKING) integral() (psi4.core.MintsHelper method) (psi4.core.OrbitalSpace method) INTEGRAL_CUTOFF (DFOCC) INTEGRAL_PACKAGE (GLOBALS) IntegralFactory (class in psi4.core) integrals, [1] integrals() (psi4.core.MintsHelper method) integrals_erf() (psi4.core.MintsHelper method) integrals_erfc() (psi4.core.MintsHelper method) IntegralTransform (class in psi4.core) INTERFRAG_COLLINEAR_TOL (OPTKING) INTERFRAG_COORDS (OPTKING) 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) (DCT) (DFMP2) (FISAPT) (MRCC) (SAPT) (SCF) IntVector (class in psi4.core) invert() (psi4.core.Matrix method) IO (class in psi4.core) IOManager (class in psi4.core) iota() (psi4.core.IntVector static method) ip_fitting() (in module psi4.driver.frac) IP_POLES (OCC) ipi_broker() (in module psi4.driver) IPIBroker (class in psi4.driver.ipi_broker) IRC geometry optimization IRC_DIRECTION (OPTKING) IRC_POINTS (OPTKING) IRC_STEP_SIZE (OPTKING) IrreducibleRepresentation (class in psi4.core) irrep() (psi4.core.CdSalc method) irrep_index() (psi4.core.CdSalc method) irrep_labels() (psi4.core.Molecule method) is_c_hybrid() (psi4.core.SuperFunctional method) is_c_lrc() (psi4.core.SuperFunctional method) is_c_scs_hybrid() (psi4.core.SuperFunctional method) is_cartesian() (psi4.core.GaussianShell method) is_done() (psi4.core.AOShellCombinationsIterator method) is_gga() (psi4.core.Functional method) (psi4.core.SuperFunctional method) is_inverted() (psi4.core.FittingMetric method) is_libxc_func() (psi4.core.SuperFunctional method) is_lrc() (psi4.core.Functional method) is_meta() (psi4.core.Functional method) (psi4.core.SuperFunctional method) is_poisson() (psi4.core.FittingMetric method) is_pure() (psi4.core.GaussianShell method) is_variable() (psi4.core.Molecule method) is_x_hybrid() (psi4.core.SuperFunctional method) is_x_lrc() (psi4.core.SuperFunctional method) ISA MBIS Isotopes ISOTROPIC_POL (PE) ISTOP (DETCI) iteration (psi4.driver.ConvergenceError attribute) (psi4.driver.OptimizationConvergenceError attribute) (psi4.driver.SCFConvergenceError attribute) (psi4.driver.TDSCFConvergenceError attribute) iteration_ (psi4.core.HF attribute) iteration_energies (psi4.core.HF attribute) iterations() (psi4.core.HF method)

J

J() (psi4.core.JK method) JK (class in psi4.core)

jk() (psi4.core.HF method) JOBTYPE (CCLAMBDA)

K

K() (psi4.core.JK method) keywords anharmonicity(), setting cbs(), setting cp, setting database(), setting energy(), setting frequency(), setting general, setting molecule, setting optimize(), setting properties(), setting vmfc, setting

keywords (psi4.driver.AtomicComputer attribute) (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) KIND (ADC) kinetic() (psi4.core.FISAPT method) kinetic_grad() (psi4.core.MintsHelper method) KineticInt (class in psi4.core) kwargs_lower() (in module psi4.driver.p4util)

L

L (psi4.core.Localizer attribute) label() (psi4.core.Molecule method) (psi4.core.MOSpace method) lagrangian() (psi4.core.Wavefunction method) LaplaceDenominator (class in psi4.core) LCC2 (+LMP2) TOTAL ENERGY LCCD CORRELATION ENERGY LCCD DOUBLES ENERGY LCCD OPPOSITE-SPIN CORRELATION ENERGY LCCD SAME-SPIN CORRELATION ENERGY LCCD SINGLES ENERGY LCCD TOTAL ENERGY LCCSD (+LMP2) LCCSD CORRELATION ENERGY LCCSD DOUBLES ENERGY LCCSD OPPOSITE-SPIN CORRELATION ENERGY LCCSD SAME-SPIN CORRELATION ENERGY LCCSD SINGLES ENERGY LCCSD TOTAL ENERGY LEFT-RIGHT CC2 EIGENVECTOR OVERLAP LEFT-RIGHT CC3 EIGENVECTOR OVERLAP LEFT-RIGHT CCSD EIGENVECTOR OVERLAP LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP LEVEL_SHIFT (DFOCC) (MCSCF) (OCC) (SCF) LEVEL_SHIFT_CUTOFF (SCF) levenshtein() (in module psi4.driver) (in module psi4.driver.p4util) LibECPInt LIBEFP Libint libint2_configuration() (in module psi4.driver) (in module psi4.driver.p4util) libint2_print_out() (in module psi4.driver) (in module psi4.driver.p4util) libint2_solid_harmonics_ordering() (in module psi4.core) Libxc LibXCFunctional (class in psi4.core) license light (psi4.driver.p4util.InPsight attribute) light_color (psi4.driver.p4util.InPsight attribute) LINEAR (CCRESPONSE) LINEQ_SOLVER (DFOCC) Lineshape (class in psi4.driver.p4util) lineshape() (psi4.driver.p4util.Gaussian method) (psi4.driver.p4util.Lineshape method) (psi4.driver.p4util.Lorentzian method) LINK_INTS_TOLERANCE (SCF) LITERAL_CFOUR (GLOBALS) load() (psi4.core.Matrix method) (psi4.core.Vector method) load_mpqc() (psi4.core.Matrix method) LOCAL (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE)

LOCAL_CONVERGENCE (DLPNO) (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_IBO_CONDITION (FISAPT) LOCAL_IBO_POWER (FISAPT) LOCAL_IBO_STARS (FISAPT) LOCAL_IBO_STARS_COMPLETENESS (FISAPT) LOCAL_IBO_USE_STARS (FISAPT) LOCAL_MAXITER (DLPNO) (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.FISAPT method) (psi4.core.Localizer method) Localizer (class in psi4.core) location (psi4.driver.p4util.InPsight attribute) LOCK_SINGLET (PSIMRCC) look_at (psi4.driver.p4util.InPsight attribute) Lorentzian (class in psi4.driver.p4util) LOWDIN CHARGES LowerTriangle (psi4.core.SaveType attribute) LS_THC_BASIS_TOLERANCE (GLOBALS) LS_THC_Computer (class in psi4.core) LS_THC_DF (GLOBALS) LS_THC_PRUNING_SCHEME (GLOBALS) LS_THC_RADIAL_POINTS (GLOBALS) LS_THC_S_EPSILON (GLOBALS) LS_THC_SPHERICAL_POINTS (GLOBALS) LS_THC_WEIGHTS_TOLERANCE (GLOBALS) lsda_cutoff() (psi4.core.Functional method) LSE (DETCI) LSE_COLLAPSE (DETCI) LSE_TOLERANCE (DETCI)

M

MADMP2_SLEEP (DFMP2) make_filename() (psi4.core.BasisSet static method) ManagedMethodError mark_file_for_retention() (psi4.core.IOManager method) mass() (psi4.core.Molecule method) mass_number() (psi4.core.Molecule method) mat2arr() (in module psi4.driver.p4util) MAT_NUM_COLUMN_PRINT (GLOBALS) matrices() (psi4.core.FISAPT method) Matrix (class in psi4.core) matrix() (psi4.core.CdSalcList method) (psi4.core.SymmetryOperation method) matrix_irrep() (psi4.core.CdSalcList method) MatrixFactory (class in psi4.core) max() (psi4.core.Dimension method) max_am() (psi4.core.BasisSet method) 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) max_functions() (psi4.core.BasisFunctions method) (psi4.core.MolecularGrid method) MAX_MEM_BUF (SCF) MAX_MOGRAD_CONVERGENCE (DFOCC) (OCC) max_nbody (psi4.driver.driver_nbody.ManyBodyComputer attribute) max_nprimitive() (psi4.core.BasisSet method) MAX_NUM_VECS (ADC) (DETCI) max_points() (psi4.core.BasisFunctions method) (psi4.core.MolecularGrid method) (psi4.core.SuperFunctional method) MAX_RADIAL_MOMENT (GLOBALS) maximum() (psi4.driver.p4util.Gaussian method) (psi4.driver.p4util.Lineshape method) (psi4.driver.p4util.Lorentzian method) MAXITER (ADC) (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCT) (FISAPT) (FNOCC) (MCSCF) (PE) (PSIMRCC) (SAPT) (SCF) maxR() (psi4.core.BasisExtents method) MAYER INDICES MBIS CHARGES MBIS DIPOLES MBIS FREE ATOM n VOLUME MBIS OCTUPOLES MBIS QUADRUPOLES MBIS RADIAL MOMENTS <R^3> MBIS VALENCE CHARGES MBIS VALENCE WIDTHS MBIS VOLUME RATIOS MBIS_D_CONVERGENCE (GLOBALS) MBIS_MAXITER (GLOBALS) MBIS_PRUNING_SCHEME (GLOBALS) MBIS_RADIAL_POINTS (GLOBALS) MBIS_SPHERICAL_POINTS (GLOBALS) MCSCF theory MCSCF TOTAL ENERGY mcscf() (in module psi4.core) MCSCF_ALGORITHM (DETCI) MCSCF_CI_CLEANUP (DETCI) MCSCF_DIIS_ERROR_TYPE (DETCI) MCSCF_DIIS_FREQ (DETCI) MCSCF_DIIS_MAX_VECS (DETCI) MCSCF_DIIS_START (DETCI) MCSCF_DPD_CLEANUP (DETCI) MCSCF_E_CONVERGENCE (DETCI) MCSCF_GUESS (DETCI) MCSCF_MAX_ROT (DETCI) MCSCF_MAXITER (DETCI) mcscf_object() (psi4.core.CIWavefunction method) MCSCF_R_CONVERGENCE (DETCI) MCSCF_ROTATE (DETCI) MCSCF_SO_START_E (DETCI) MCSCF_SO_START_GRAD (DETCI) MCSCF_TYPE (DETCI) mdi_run() (in module psi4.driver) MemDFJK (class in psi4.core) memory memory_estimate() (psi4.core.JK method) message (psi4.driver.ConvergenceError attribute) (psi4.driver.ManagedMethodError attribute) (psi4.driver.MissingMethodError attribute) (psi4.driver.OptimizationConvergenceError attribute) (psi4.driver.SCFConvergenceError attribute) (psi4.driver.TDSCFConvergenceError attribute) (psi4.driver.TestComparisonError attribute) (psi4.driver.ValidationError attribute) message_box() (in module psi4.driver) (in module psi4.driver.p4util) meta_cutoff() (psi4.core.Functional method) metadata (psi4.driver.driver_cbs.CompositeComputer attribute) metameta (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) method (psi4.driver.AtomicComputer attribute) (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) method alias adding new metric() (psi4.core.FDDS_Dispersion method) metric_inv() (psi4.core.FDDS_Dispersion method) MIN_CCD_DIISVECS (SAPT) MINAO_BASIS (FISAPT) MintsHelper (class in psi4.core) mintshelper() (psi4.core.CUHF method) (psi4.core.RHF method) (psi4.core.ROHF method) (psi4.core.UHF method) (psi4.core.Wavefunction method) MissingMethodError MIXED (DETCI) MIXED4 (DETCI) Mk-MRCC MKL_NUM_THREADS MO_DIIS_NUM_VECS (DFOCC) mo_elec_dip_deriv1() (psi4.core.MintsHelper method) mo_erf_eri() (psi4.core.MintsHelper method) mo_eri() (psi4.core.MintsHelper method) mo_extents() (psi4.core.Wavefunction method) mo_f12() (psi4.core.MintsHelper method) mo_f12_double_commutator() (psi4.core.MintsHelper method) mo_f12_squared() (psi4.core.MintsHelper method) mo_f12g12() (psi4.core.MintsHelper method) MO_MAXITER (DFOCC) (OCC) mo_oei_deriv1() (psi4.core.MintsHelper method) mo_oei_deriv2() (psi4.core.MintsHelper method) mo_overlap_half_deriv1() (psi4.core.MintsHelper method) MO_READ (MCSCF) (OCC) mo_spin_eri() (psi4.core.MintsHelper method) MO_STEP_MAX (DFOCC) (OCC) mo_tei_deriv1() (psi4.core.MintsHelper method) mo_tei_deriv2() (psi4.core.MintsHelper method)

mo_transform() (psi4.core.MintsHelper method) MO_WRITE (OCC) module psi4.core psi4.driver psi4.driver.p4util psi4.driver.qcdb.vib MODULE (CPHF) module() (psi4.core.Wavefunction method) moFa() (psi4.core.ROHF method) moFb() (psi4.core.ROHF method) moFeff() (psi4.core.ROHF method) MOGRAD_DAMPING (OCC) Molden molden() (in module psi4.driver) MOLDEN_WITH_VIRTUAL (GLOBALS) MOLDEN_WRITE (DFOCC) (SCF) MoldenWriter (class in psi4.core) molecular_charge() (psi4.core.Molecule method) MolecularGrid (class in psi4.core) molecule charge EFP ghost isotope multiple fragments multiple in input file multiplicity no_reorient PubChem setting keywords specification symmetry units Molecule (class in psi4.core) (class in psi4.driver.qcdb) molecule (psi4.driver.AtomicComputer attribute) (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) molecule() (psi4.core.BasisSet method) (psi4.core.FISAPT method) (psi4.core.Wavefunction method) molecule_get_attr() (in module psi4.driver) molecule_set_attr() (in module psi4.driver) MOM MOM_excited_ (psi4.core.HF attribute) MOM_OCC (SCF) MOM_performed_ (psi4.core.HF attribute) MOM_START (SCF) MOM_VIR (SCF) MONTAGE MOSpace (class in psi4.core) move_atom() (psi4.core.BasisSet method) move_to_com() (psi4.core.Molecule method) MOWriter (class in psi4.core) MP2 density-fitting MP2 ALPHA-ALPHA PAIR ENERGIES MP2 ALPHA-BETA PAIR ENERGIES MP2 CORRELATION ENERGY MP2 DIPOLE GRADIENT MP2 DOUBLES ENERGY MP2 OPPOSITE-SPIN CORRELATION ENERGY MP2 SAME-SPIN CORRELATION ENERGY MP2 SINGLES ENERGY MP2 SINGLET PAIR ENERGIES MP2 TOTAL ENERGY MP2 TOTAL GRADIENT MP2 TOTAL HESSIAN MP2 TRIPLET PAIR ENERGIES MP2-CCSD TOTAL ENERGY MP2.5 CORRELATION ENERGY MP2.5 DOUBLES ENERGY MP2.5 OPPOSITE-SPIN CORRELATION ENERGY MP2.5 SAME-SPIN CORRELATION ENERGY MP2.5 SINGLES ENERGY MP2.5 TOTAL ENERGY 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) MP3 CORRELATION ENERGY MP3 DOUBLES ENERGY MP3 OPPOSITE-SPIN CORRELATION ENERGY MP3 SAME-SPIN CORRELATION ENERGY MP3 SINGLES ENERGY MP3 TOTAL ENERGY MP4 MP4 CORRELATION ENERGY MP4 TOTAL ENERGY MP4(SDQ) CORRELATION ENERGY MP4(SDQ) TOTAL ENERGY MP4(SDTQ) CORRELATION ENERGY MP4(SDTQ) TOTAL ENERGY MP4(T) CORRECTION ENERGY MP_TYPE (GLOBALS) MPN (DETCI) MPn CORRELATION ENERGY MPn TOTAL ENERGY MPN_ORDER_SAVE (DETCI) MPN_SCHMIDT (DETCI) MPN_WIGNER (DETCI) MRCC MRCC TOTAL ENERGY mrcc_generate_input() (in module psi4.core) MRCC_LEVEL (MRCC) mrcc_load_densities() (in module psi4.core) 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) MRPT TOTAL ENERGY MS0 (DETCI) mtd 128-POLE mtd 32-POLE mtd 64-POLE mtd DIPOLE mtd HEXADECAPOLE mtd OCTUPOLE mtd QUADRUPOLE MULLIKEN CHARGES multi-configurational self-consistent-field CI multiplicity molecule multiplicity() (psi4.core.Molecule method) multipole_grad() (psi4.core.MintsHelper method) MultipoleInt (class in psi4.core) MultipoleSymmetry (class in psi4.core) multireference

N

n() (psi4.core.CorrelationTable method) (psi4.core.Dimension method) n_ecp_core() (psi4.core.BasisSet method) n_ecp_shell_on_center() (psi4.core.BasisSet method) n_frozen_core() (psi4.core.BasisSet method) NablaInt (class in psi4.core) nallatom() (psi4.core.Molecule method) nalpha() (psi4.core.Wavefunction method) nalphapi() (psi4.core.Wavefunction method) name (psi4.core.DerivCalcType attribute) (psi4.core.DiagonalizeOrder attribute) (psi4.core.Dimension attribute) (psi4.core.FragmentType attribute) (psi4.core.GaussianType attribute) (psi4.core.GeometryUnits attribute) (psi4.core.IntVector attribute) (psi4.core.Matrix attribute) (psi4.core.PrimitiveType attribute) (psi4.core.PsiReturnType attribute) (psi4.core.SaveType attribute) (psi4.core.Vector attribute) name() (psi4.core.BasisSet method) (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.JK method) (psi4.core.Molecule method) (psi4.core.OrbitalSpace method) (psi4.core.SuperFunctional method) (psi4.core.Wavefunction method) nao() (psi4.core.BasisSet method) NAT_ORBS (DETCI) (DFOCC) (FNOCC) (OCC) NAT_ORBS_T2 (SAPT) NAT_ORBS_T3 (SAPT) NAT_ORBS_V4 (SAPT) natom() (psi4.core.Molecule method) NAUX (CC) (SCF) nbeta() (psi4.core.Wavefunction method) nbetapi() (psi4.core.Wavefunction method) nbf() (psi4.core.BasisSet method) (psi4.core.MintsHelper method) nblocks() (psi4.core.VBase method) nbodies_per_mc_level (psi4.driver.driver_nbody.ManyBodyComputer attribute) NBODY (i, j, ..., k)@(a, b, ..., c) TOTAL ENERGY NBODY NUMBER nbody() (in module psi4.driver.driver_nbody) ncartesian (psi4.core.GaussianShell attribute) ncd() (psi4.core.CdSalcList method) ncenter (psi4.core.GaussianShell attribute) ndet() (psi4.core.CIWavefunction method) needs_grac() (psi4.core.SuperFunctional method) needs_vv10() (psi4.core.SuperFunctional method) needs_xc() (psi4.core.SuperFunctional method) new_civector() (psi4.core.CIWavefunction method) NEW_TRIPLES (CCENERGY) (CCEOM) new_vector() (psi4.driver.p4util.SolverEngine method) next() (psi4.core.AOShellCombinationsIterator method) nfragments (psi4.driver.driver_nbody.ManyBodyComputer attribute) nfragments() (psi4.core.Molecule method)

nfrzc() (psi4.core.Wavefunction method) nfunction (psi4.core.GaussianShell attribute) ngamma() (psi4.core.CorrelationTable method) nil() (psi4.core.MOSpace static method) nirrep() (psi4.core.CdSalcList method) (psi4.core.IntegralTransform method) (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.OrbitalSpace method) (psi4.core.Vector method) (psi4.core.Wavefunction method) NL_DISPERSION_PARAMETERS (SCF) nmo() (psi4.core.Wavefunction method) nmopi() (psi4.core.Wavefunction method) NO_DFILE (DETCI) no_occupations() (psi4.core.Wavefunction method) no_reorient molecule NO_SINGLES (PSIMRCC) nocp (psi4.driver.driver_nbody.BsseEnum attribute) norm() (psi4.core.CIVector method) (psi4.core.Vector3 method) NORMAL_MODES_WRITE (FINDIF) normalize() (psi4.core.Vector3 method) Normalized (psi4.core.PrimitiveType attribute) np (psi4.core.CIVector attribute) (psi4.core.Matrix attribute) (psi4.core.Vector attribute) np_read() (psi4.core.Matrix class method) (psi4.core.Vector class method) np_write() (psi4.core.Matrix method) (psi4.core.Vector method) nph (psi4.core.Matrix attribute) (psi4.core.Vector attribute) npoints() (psi4.core.BlockOPoints method) (psi4.core.MolecularGrid method) nprimitive (psi4.core.GaussianShell attribute) nprimitive() (psi4.core.BasisSet method) nshell() (psi4.core.BasisSet method) nshell_on_center() (psi4.core.BasisSet method) nso() (psi4.core.Wavefunction method) nsopi() (psi4.core.Wavefunction method) NUCLEAR REPULSION ENERGY nuclear() (psi4.core.FISAPT method) nuclear_dipole() (psi4.core.Molecule method) nuclear_repulsion_energy() (psi4.core.Molecule method) nuclear_repulsion_energy_deriv1() (psi4.core.Molecule method) nuclear_repulsion_energy_deriv2() (psi4.core.Molecule method) NUM_AMPS_PRINT (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DETCI) NUM_CORE_ORBITALS (ADC) NUM_DETS_PRINT (DETCI) NUM_FROZEN_DOCC (GLOBALS) NUM_FROZEN_UOCC (GLOBALS) NUM_GUESSES (ADC) NUM_INIT_VECS (DETCI) NUM_ROOTS (DETCI) numint_grid() (psi4.core.NumIntHelper method) NumIntHelper (class in psi4.core) NumPy

O

occ() (in module psi4.core) (psi4.core.MOSpace static method) OCC_ORBS_PRINT (DFOCC) (OCC) OCC_PERCENTAGE (FNOCC) OCC_TOLERANCE (FNOCC) (SAPT) occupation_a() (psi4.core.HF method) occupation_b() (psi4.core.HF method) OCEPA(0) CORRELATION ENERGY OCEPA(0) TOTAL ENERGY ODC_GUESS (DCT) OEProp theory OEProp (class in psi4.core) OEPROP (DFOCC) (OCC) oeprop() (in module psi4.driver) (in module psi4.driver.p4util) OFFDIAGONAL_CCSD_T (PSIMRCC) OLCCD setting keywords theory OLCCD CORRELATION ENERGY OLCCD DOUBLES ENERGY OLCCD OPPOSITE-SPIN CORRELATION ENERGY OLCCD REFERENCE CORRECTION ENERGY OLCCD SAME-SPIN CORRELATION ENERGY OLCCD SINGLES ENERGY OLCCD TOTAL ENERGY OMEGA (CCRESPONSE) omega() (psi4.core.Functional method) OMEGA_ERF (MINTS) OMP2 setting keywords theory OMP2 CORRELATION ENERGY OMP2 DOUBLES ENERGY OMP2 OPPOSITE-SPIN CORRELATION ENERGY OMP2 REFERENCE CORRECTION ENERGY OMP2 SAME-SPIN CORRELATION ENERGY OMP2 TOTAL ENERGY OMP2.5 setting keywords OMP2.5 CORRELATION ENERGY OMP2.5 DOUBLES ENERGY OMP2.5 OPPOSITE-SPIN CORRELATION ENERGY OMP2.5 REFERENCE CORRECTION ENERGY OMP2.5 SAME-SPIN CORRELATION ENERGY OMP2.5 TOTAL ENERGY OMP3 setting keywords theory OMP3 CORRELATION ENERGY OMP3 DOUBLES ENERGY OMP3 OPPOSITE-SPIN CORRELATION ENERGY OMP3 REFERENCE CORRECTION ENERGY OMP3 SAME-SPIN CORRELATION ENERGY OMP3 TOTAL ENERGY OMP_NESTED, [1] OMP_NUM_THREADS, [1], [2], [3], [4], [5], [6], [7], [8] ONE-ELECTRON ENERGY one_electron_integrals() (psi4.core.MintsHelper method) OneBodyAOInt (class in psi4.core) OneBodySOInt (class in psi4.core) onel_Hx() (psi4.core.HF method) ONEPDM (DFMP2) ONEPOT_GRID_READ (SCF) OO_SCALE (DFOCC) OPDM (DCT) (DETCI) opdm() (psi4.core.CIWavefunction method) OPDM_ONLY (CCDENSITY)

OPDM_RELAX (CCDENSITY) (DFMP2) open() (psi4.core.IO method) open_check() (psi4.core.IO method) operate() (psi4.core.SymmetryOperation method) opt() see optimize() opt() (in module psi4.driver) OPT_COORDINATES (OPTKING) OPT_METHOD (DFOCC) (OCC) OPT_RESTART (OPTKING) OPT_TYPE (OPTKING) OPTIMIZATION ITERATIONS OptimizationConvergenceError optimize() setting keywords optimize() (in module psi4.driver) optimize_geometric() (in module psi4.driver) option_exists_in_module() (in module psi4.core) Options (class in psi4.core) options() (psi4.core.Wavefunction method) options_to_python() (in module psi4.core) OptionsState (class in psi4.driver.p4util) OptionsStateCM() (in module psi4.driver.p4util) OptionState (class in psi4.driver.p4util) 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 (DCT) orbital_values() (psi4.core.PointFunctions method) ORBITALS_WRITE (SCF) OrbitalSpace (class in psi4.core) order() (psi4.core.CharacterTable method) (psi4.core.PointGroup method) ordered_params (psi4.driver.EmpiricalDispersion attribute) (psi4.driver.procrouting.empirical_dispersion.EmpiricalDispersion attribute) OREMP setting keywords OREMP2 CORRELATION ENERGY OREMP2 DOUBLES ENERGY OREMP2 OPPOSITE-SPIN CORRELATION ENERGY OREMP2 REFERENCE CORRECTION ENERGY OREMP2 SAME-SPIN CORRELATION ENERGY OREMP2 SINGLES ENERGY OREMP2 TOTAL ENERGY orientation() (psi4.core.MolecularGrid method) orientation_fixed() (psi4.core.Molecule method) origin (psi4.core.OneBodyAOInt attribute) original_coef() (psi4.core.GaussianShell method) ORTH_TYPE (DFOCC) (OCC) OS_SCALE (OCC) outfile_name() (in module psi4.core) output cbs() database() geometry optimization SAPT vibrational analysis overlap() (psi4.core.FISAPT method) overlap_3c() (psi4.core.IntegralFactory method) OVERLAP_CHECK (CCEOM) overlap_grad() (psi4.core.MintsHelper method) OverlapInt (class in psi4.core) owner_group (psi4.driver.AtomicComputer attribute)

P

p (psi4.core.AOShellCombinationsIterator attribute) P (THERMO) PAIR_ENERGIES_PRINT (CCENERGY) PARALLEL (SCF) parallel operation parent_atom() (psi4.core.BlockOPoints method) PARENT_SYMMETRY (GLOBALS) ParsingError partial_cholesky_factorize() (psi4.core.Matrix method) partition() (psi4.core.FISAPT method) 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] PBS queueing system PCG_BETA_TYPE (DFOCC) (OCC) PCG_CONVERGENCE (DFOCC) (OCC) PCG_MAXITER (DFOCC) (OCC) PCM, [1] Using PCM PCM (GLOBALS) PCM POLARIZATION ENERGY PCM_CC_TYPE (PCM) PCM_enabled() (psi4.core.Wavefunction method) pcm_helper() (in module psi4.driver) (in module psi4.driver.p4util) PCM_SCF_TYPE (PCM) PCMSolver PCMSOLVER_PARSED_FNAME (PCM) PE Using PE PE (GLOBALS) PE ENERGY PE_ECP (PE) PEP1 PERTURB_CBS (PSIMRCC) PERTURB_CBS_COUPLING (PSIMRCC) PERTURB_DIPOLE (SCF) perturb_grad() (psi4.core.MintsHelper method) PERTURB_H (SCF) PERTURB_MAGNITUDE (DETCI) (SCF) PERTURB_WITH (SCF) petite_list() (psi4.core.MintsHelper method) (psi4.core.SOBasisSet method) petite_list1() (psi4.core.MintsHelper method) PetiteList (class in psi4.core) PHI_POINTS (SCF) physconst physical constants pitzer_to_ci_order_onel() (psi4.core.CIWavefunction method) pitzer_to_ci_order_twoel() (psi4.core.CIWavefunction method) PK_ALL_NONSYM (SCF) PK_MAX_BUCKETS (SCF) plan() (psi4.driver.AtomicComputer method) (psi4.driver.driver_cbs.CompositeComputer method) (psi4.driver.driver_findif.FiniteDifferenceComputer method) (psi4.driver.driver_nbody.ManyBodyComputer method) (psi4.driver.task_base.BaseComputer method) play() (psi4.core.MintsHelper method) plugin v2rdm_casscf plugin() (in module psi4.core) plugin_close() (in module psi4.core) plugin_close_all() (in module psi4.core) plugin_load() (in module psi4.core) plump_qcvar() (in module psi4.driver.p4util) PMLocalizer (class in psi4.core) PNO_CONVERGENCE (DLPNO) point_group() (psi4.core.Molecule method) point_values() (psi4.core.PointFunctions method) PointFunctions (class in psi4.core) PointGroup (class in psi4.core) POINTS (FINDIF) pop() (psi4.core.BSVec method) populateExtern() (psi4.driver.QMMMbohr method) position_camera() (psi4.driver.p4util.InPsight method) potential_grad() (psi4.core.MintsHelper method) potential_integral() (psi4.core.NumIntHelper method) potential_variable() (psi4.core.Wavefunction method) potential_variables() (psi4.core.Wavefunction method) PotentialInt (class in psi4.core) POTFILE (PE) power() (psi4.core.Matrix method) PPL_TYPE (DFOCC) precondition() (psi4.driver.p4util.SolverEngine method) PRECONDITIONER (DETCI) prefactor_ecd() (in module psi4.driver.p4util) prefactor_opa() (in module psi4.driver.p4util) prepare_options_for_module() (in module psi4.core) prepare_options_for_modules() (in module psi4.driver.p4util) prepare_options_for_set_options() (in module psi4.driver.p4util) prepare_results() (psi4.driver.driver_nbody.ManyBodyComputer method) prerequisites presort_so_tei() (psi4.core.IntegralTransform method) PrimitiveType (class in psi4.core) PRINT (CPHF) (EFP) (GLOBALS) (SAPT) print() (psi4.core.MolecularGrid method) (psi4.core.PetiteList method) print_atom_vector() (psi4.core.Matrix method) PRINT_BASIS (SCF) print_bond_angles() (psi4.core.Molecule method) print_cluster() (psi4.core.Molecule method) print_density_threshold() (psi4.core.SuperFunctional method) print_detail() (psi4.core.Functional method) (psi4.core.SuperFunctional method) print_detail_out() (psi4.core.BasisSet method) print_distances() (psi4.core.Molecule method) print_dpd_lookup() (psi4.core.IntegralTransform method) print_energies() (psi4.core.HF method) print_energy() (psi4.core.Dispersion method) print_global_options() (in module psi4.core) (psi4.core.Options method) print_gradient() (psi4.core.Dispersion method) print_header() (psi4.core.DFHelper method) (psi4.core.FISAPT method) (psi4.core.HF method) (psi4.core.JK method) (psi4.core.VBase method) print_hessian() (psi4.core.Dispersion method) print_in_input_format() (psi4.core.Molecule method) print_module_options() (psi4.core.Options method)

print_molden_vibs() (in module psi4.driver.qcdb.vib) PRINT_MOS (SCF) PRINT_NOONS (GLOBALS) PRINT_OPT_PARAMS (OPTKING) print_options() (in module psi4.core) print_orbitals() (psi4.core.HF method) print_out() (in module psi4.core) (psi4.core.BasisSet method) (psi4.core.BlockOPoints method) (psi4.core.CdSalc method) (psi4.core.CdSalcList method) (psi4.core.Dimension method) (psi4.core.Dispersion method) (psi4.core.ExternalPotential method) (psi4.core.Functional method) (psi4.core.IntVector method) (psi4.core.IOManager method) (psi4.core.Matrix method) (psi4.core.Molecule method) (psi4.core.OrbitalSpace method) (psi4.core.PointFunctions method) (psi4.core.SuperFunctional method) (psi4.core.Vector method) (psi4.driver.EmpiricalDispersion method) print_out_in_angstrom() (psi4.core.Molecule method) print_out_in_bohr() (psi4.core.Molecule method) print_out_of_planes() (psi4.core.Molecule method) print_preiterations() (psi4.core.HF method) print_rotational_constants() (psi4.core.Molecule method) print_stability_analysis() (psi4.core.HF method) print_tensor_pqQ() (psi4.core.FDDS_Dispersion method) print_trailer() (psi4.core.FISAPT method) PRINT_TRAJECTORY_XYZ_FILE (OPTKING) print_variables() (in module psi4.core) print_vector() (psi4.core.CIWavefunction method) print_vibs() (in module psi4.driver.qcdb.vib) priority (psi4.driver.AtomicComputer attribute) PROCESS_GRID (SCF) process_input() (in module psi4.driver) (in module psi4.driver.inputparser) project_densities() (psi4.core.FDDS_Dispersion method) Prop (class in psi4.core) 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.driver) (psi4.core.VBase method) PROPERTIES_ORIGIN (GLOBALS) PROPERTY (CCENERGY) (CCRESPONSE) protocols (psi4.driver.AtomicComputer attribute) ProtoIntVector (class in psi4.core) ProtoVector (class in psi4.core) provenance() (psi4.core.Molecule method) provenance_stamp() (in module psi4.driver.p4util) pseudoinverse() (psi4.core.Matrix method) psi4 command line option --append --help --inplace --input --loglevel --memory --messy --module --nthread --output --psiapi-path --psidatadir --qcschema --schema --scratch --skip-preprocessor --test --verbose --version -a -h -i -k -l -m -n -o -s -t -v -V psi4.core module psi4.driver module psi4.driver.p4util module psi4.driver.qcdb.vib module PSI4FOCKCI psi4rc PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11] psi_top_srcdir() (in module psi4.core) psiclean() (psi4.core.IOManager method) PSIDATADIR, [1], [2], [3], [4], [5], [6], [7], [8] PsiException psimrcc() (in module psi4.core) psio_entry (class in psi4.core) psioh PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17] psirc PsiReturnType (class in psi4.core) PT_ENERGY (PSIMRCC) PubChem Pure (psi4.core.GaussianType attribute) PUREAM (GLOBALS) push_back_external_potential() (psi4.core.HF method) PYTHONPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11]

Q

q (psi4.core.AOShellCombinationsIterator attribute) QC_COUPLING (DCT) QC_MODULE (GLOBALS) QC_TYPE (DCT) QCHF (DFOCC) (SCF) QCISD CORRELATION ENERGY QCISD DOUBLES ENERGY QCISD OPPOSITE-SPIN CORRELATION ENERGY QCISD SAME-SPIN CORRELATION ENERGY QCISD SINGLES ENERGY QCISD TOTAL ENERGY QCISD(T) QCISD(T) CORRECTION ENERGY

QCISD(T) CORRELATION ENERGY QCISD(T) TOTAL ENERGY QMEFP (EFP) QMMM (class in psi4.driver) QMMMbohr (class in psi4.driver) Qmo() (psi4.core.DFTensor method) Qoo() (psi4.core.DFTensor method) Qov() (psi4.core.DFTensor method) Qso() (psi4.core.DFTensor method) quadrature_values() (psi4.core.VBase method) QuadrupoleInt (class in psi4.core) query_libxc() (psi4.core.LibXCFunctional method) quiet (psi4.driver.driver_nbody.ManyBodyComputer attribute) Qvv() (psi4.core.DFTensor method)

R

r (psi4.core.AOShellCombinationsIterator attribute) R4S (DETCI) R_A() (psi4.core.FDDS_Dispersion method) R_B() (psi4.core.FDDS_Dispersion method) R_CONVERGENCE (ADC) (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCT) (DETCI) (DFOCC) (DLPNO) (FNOCC) (OCC) (PSIMRCC) R_POINTS (SCF) radial_scale (psi4.driver.p4util.InPsight attribute) radii (psi4.driver.p4util.InPsight attribute) RADIUS (SCF) random phase approximation RANGED_BEND (OPTKING) RANGED_DIHEDRAL (OPTKING) RANGED_DISTANCE (OPTKING) RANGED_OOFP (OPTKING) RAS1 (GLOBALS) RAS2 (GLOBALS) RAS3 (GLOBALS) RAS34_MAX (DETCI) RAS3_MAX (DETCI) RAS4 (GLOBALS) RAS4_MAX (DETCI) raw_compute_properties() (psi4.core.CubeProperties method) raw_plot() (psi4.core.FISAPT method) read() (psi4.core.CIVector method) read_globals() (psi4.core.Options method) READ_SCF_3INDEX (DFOCC) Real (psi4.core.FragmentType attribute) REFERENCE (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCRESPONSE) (CCTRANSORT) (CCTRIPLES) (DCT) (DETCI) (MCSCF) (SCF) REFERENCE_SYM (DETCI) reference_wavefunction() (psi4.core.Wavefunction method) refresh() (psi4.core.BlockOPoints method) REG_PARAM (DFOCC) register_composite_function() (in module psi4.driver.driver_cbs_helper) register_xtpl_function() (in module psi4.driver.driver_cbs_helper) REGULARIZATION (DFOCC) rehash() (psi4.core.IO method) reinterpret_coordentry() (psi4.core.Molecule method) relativistic RELATIVISTIC (GLOBALS) RELAX_GUESS_ORBITALS (DCT) RELAXED (OCC) remove() (psi4.core.BSVec method) remove_symmetry() (psi4.core.Matrix method) REMP2 CORRELATION ENERGY REMP2 DOUBLES ENERGY REMP2 OPPOSITE-SPIN CORRELATION ENERGY REMP2 SAME-SPIN CORRELATION ENERGY REMP2 SINGLES ENERGY REMP2 TOTAL ENERGY REMP_A (DFOCC) (OCC) reopen_outfile() (in module psi4.core)

REPL_OTF (DETCI) reset_ci_H0block() (psi4.core.CIWavefunction method) reset_occ_ (psi4.core.HF attribute) reset_occupation() (psi4.core.HF method) reset_point_group() (psi4.core.Molecule method) reset_so_int() (psi4.core.IntegralTransform method) residue() (psi4.driver.p4util.SolverEngine method) RESPONSE_ALGORITHM (DCT) restart RESTART (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) RESTART_EOM_CC3 (CCEOM) restore() (psi4.driver.p4util.OptionsState method) (psi4.driver.p4util.OptionState method) RESTRICTED_DOCC (GLOBALS) RESTRICTED_UOCC (GLOBALS) result (psi4.driver.AtomicComputer attribute) result_id (psi4.driver.AtomicComputer attribute) results_list (psi4.driver.driver_cbs.CompositeComputer attribute) return_total_data (psi4.driver.driver_nbody.ManyBodyComputer attribute) revoke_global_option_changed() (in module psi4.core) revoke_local_option_changed() (in module psi4.core) RFO_FOLLOW_ROOT (OPTKING) RFO_NORMALIZATION_MAX (OPTKING) RFO_ROOT (OPTKING) RHF (class in psi4.core) rhf_energy() (psi4.core.SOMCSCF method) RHF_TRIPLETS (CCEOM) right (psi4.driver.p4util.InPsight attribute) RKSFunctions (class in psi4.core) rms() (psi4.core.Matrix method) RMS_DISP_G_CONVERGENCE (OPTKING) RMS_FORCE_G_CONVERGENCE (OPTKING) RMS_MOGRAD_CONVERGENCE (DFOCC) (OCC) ROHF (class in psi4.core) ROOTS_PER_IRREP (ADC) (CCDENSITY) (CCEOM) (CCLAMBDA) rotate_columns() (psi4.core.Matrix method) rotate_mcscf_integrals() (psi4.core.CIWavefunction method) ROTATE_MO_ANGLE (MCSCF) ROTATE_MO_IRREP (MCSCF) ROTATE_MO_P (MCSCF) ROTATE_MO_Q (MCSCF) rotate_n() (psi4.core.SymmetryOperation method) rotate_orbitals() (psi4.core.HF method) rotate_theta() (psi4.core.SymmetryOperation method) rotational_constants() (psi4.core.Molecule method) ROTATIONAL_SYMMETRY_NUMBER (THERMO) rotational_symmetry_number() (psi4.core.Molecule method) rotor_type() (psi4.core.Molecule method) rowdim() (psi4.core.dpdbuf4 method) (psi4.core.dpdfile2 method) (psi4.core.Matrix method) rows() (psi4.core.Matrix method) RPA RSRFO_ALPHA_MAX (OPTKING) RUN_CCSD (FNOCC) RUN_CCTRANSORT (CCTRANSORT) RUN_CEPA (FNOCC) run_cfour() (in module psi4.driver.procrouting.interface_cfour) run_dftd3() (in module qcdb.Molecule) (psi4.core.Molecule method) run_dftd4() (in module qcdb.Molecule) (psi4.core.Molecule method) run_gcp() (in module qcdb.Molecule) (psi4.core.Molecule method) RUN_MP2 (FNOCC) RUN_MP3 (FNOCC) RUN_MP4 (FNOCC)

S

S (DETCI) s (psi4.core.AOShellCombinationsIterator attribute) S() (psi4.core.Wavefunction method) s6() (psi4.core.Dispersion method) s8() (psi4.core.Dispersion method) S_CHOLESKY_TOLERANCE (SCF) S_CUT (DLPNO) S_ORTHOGONALIZATION (SCF) S_TOLERANCE (SCF) sad_ (psi4.core.HF attribute) SAD_CHOL_TOLERANCE (SCF) SAD_D_CONVERGENCE (SCF) SAD_E_CONVERGENCE (SCF) SAD_FRAC_OCC (SCF) SAD_MAXITER (SCF) SAD_PRINT (SCF) SAD_SCF_TYPE (SCF) SAD_SPIN_AVERAGE (SCF) SADGuess (class in psi4.core) salc_name() (psi4.core.CdSalcList method) SalcComponent (class in psi4.core) same_a_b_dens() (psi4.core.Wavefunction method) same_a_b_orbs() (psi4.core.Wavefunction method) sanitize_method() (in module psi4.driver) (in module psi4.driver.p4util) sanitize_name() (in module psi4.driver) SAPGAU_BASIS (SCF) SAPT charge-transfer higher-order output SAPT(DFT) SAPT0 theory SAPT (SCF) SAPT ALPHA SAPT CT ENERGY SAPT DISP ENERGY SAPT DISP2(CCD) ENERGY SAPT DISP20 ENERGY SAPT DISP21 ENERGY SAPT DISP22(S)(CCD) ENERGY SAPT DISP22(SDQ) ENERGY SAPT DISP22(T) ENERGY SAPT DISP22(T)(CCD) ENERGY SAPT DISP30 ENERGY SAPT ELST ENERGY SAPT ELST EXTERN-EXTERN ENERGY SAPT ELST10,R ENERGY SAPT ELST12,R ENERGY SAPT ELST13,R ENERGY SAPT ENERGY SAPT EST.DISP22(T) ENERGY SAPT EST.DISP22(T)(CCD) ENERGY SAPT EXCH ENERGY SAPT EXCH-DISP20 ENERGY SAPT EXCH-DISP20(S^INF) ENERGY SAPT EXCH-DISP30 ENERGY SAPT EXCH-IND-DISP30 ENERGY SAPT EXCH-IND20,R ENERGY SAPT EXCH-IND20,U ENERGY SAPT EXCH-IND22 ENERGY SAPT EXCH-IND30(S^INF) ENERGY SAPT EXCH-IND30,R ENERGY SAPT EXCH-IND30,R(S^INF) ENERGY SAPT EXCH10 ENERGY SAPT EXCH10(S^2) ENERGY SAPT EXCH11(S^2) ENERGY SAPT EXCH12(S^2) ENERGY SAPT HF TOTAL ENERGY SAPT HF(2) ENERGY A(0) SAPT HF(2) ENERGY A(HF) SAPT HF(2) ENERGY AB(HF) SAPT HF(2) ENERGY ABC(HF) SAPT HF(2) ENERGY AC(0) SAPT HF(2) ENERGY AC(HF) SAPT HF(2) ENERGY B(0) SAPT HF(2) ENERGY B(HF) SAPT HF(2) ENERGY BC(0) SAPT HF(2) ENERGY BC(HF) SAPT HF(2) ENERGY C SAPT HF(2) ENERGY HF SAPT IND ENERGY SAPT IND-DISP30 ENERGY SAPT IND20,R ENERGY SAPT IND20,U ENERGY SAPT IND22 ENERGY SAPT IND30,R ENERGY SAPT MP2 CORRELATION ENERGY SAPT SAME-SPIN DISP20 ENERGY SAPT SAME-SPIN EXCH-DISP20 ENERGY SAPT TOTAL ENERGY sapt() (in module psi4.core) SAPT0 DISP ENERGY SAPT0 ELST ENERGY SAPT0 EXCH ENERGY SAPT0 IND ENERGY SAPT0 TOTAL ENERGY SAPT0_E10 (SAPT) SAPT0_E20DISP (SAPT) SAPT0_E20IND (SAPT) SAPT2 DISP ENERGY SAPT2 ELST ENERGY SAPT2 EXCH ENERGY SAPT2 IND ENERGY SAPT2 TOTAL ENERGY SAPT2+ DISP ENERGY SAPT2+ ELST ENERGY SAPT2+ EXCH ENERGY SAPT2+ IND ENERGY SAPT2+ TOTAL ENERGY SAPT2+(3) DISP ENERGY SAPT2+(3) ELST ENERGY SAPT2+(3) EXCH ENERGY SAPT2+(3) IND ENERGY SAPT2+(3) TOTAL ENERGY SAPT2+(3)(CCD) DISP ENERGY SAPT2+(3)(CCD) ELST ENERGY SAPT2+(3)(CCD) EXCH ENERGY SAPT2+(3)(CCD) IND ENERGY SAPT2+(3)(CCD) TOTAL ENERGY SAPT2+(3)(CCD)DMP2 DISP ENERGY SAPT2+(3)(CCD)DMP2 ELST ENERGY SAPT2+(3)(CCD)DMP2 EXCH ENERGY SAPT2+(3)(CCD)DMP2 IND ENERGY SAPT2+(3)(CCD)DMP2 TOTAL ENERGY SAPT2+(3)DMP2 DISP ENERGY SAPT2+(3)DMP2 ELST ENERGY SAPT2+(3)DMP2 EXCH ENERGY SAPT2+(3)DMP2 IND ENERGY SAPT2+(3)DMP2 TOTAL ENERGY SAPT2+(CCD) DISP ENERGY SAPT2+(CCD) ELST ENERGY SAPT2+(CCD) EXCH ENERGY SAPT2+(CCD) IND ENERGY SAPT2+(CCD) TOTAL ENERGY SAPT2+(CCD)DMP2 DISP ENERGY SAPT2+(CCD)DMP2 ELST ENERGY SAPT2+(CCD)DMP2 EXCH ENERGY SAPT2+(CCD)DMP2 IND ENERGY SAPT2+(CCD)DMP2 TOTAL ENERGY SAPT2+3 DISP ENERGY SAPT2+3 ELST ENERGY SAPT2+3 EXCH ENERGY SAPT2+3 IND ENERGY SAPT2+3 TOTAL ENERGY SAPT2+3(CCD) DISP ENERGY SAPT2+3(CCD) ELST ENERGY SAPT2+3(CCD) EXCH ENERGY SAPT2+3(CCD) IND ENERGY SAPT2+3(CCD) TOTAL ENERGY SAPT2+3(CCD)DMP2 DISP ENERGY SAPT2+3(CCD)DMP2 ELST ENERGY SAPT2+3(CCD)DMP2 EXCH ENERGY SAPT2+3(CCD)DMP2 IND ENERGY SAPT2+3(CCD)DMP2 TOTAL ENERGY SAPT2+3DMP2 DISP ENERGY SAPT2+3DMP2 ELST ENERGY SAPT2+3DMP2 EXCH ENERGY SAPT2+3DMP2 IND ENERGY SAPT2+3DMP2 TOTAL ENERGY SAPT2+DMP2 DISP ENERGY SAPT2+DMP2 ELST ENERGY SAPT2+DMP2 EXCH ENERGY SAPT2+DMP2 IND ENERGY SAPT2+DMP2 TOTAL ENERGY SAPT_DFT_DO_DHF (SAPT) SAPT_DFT_DO_HYBRID (SAPT) SAPT_DFT_EXCH_DISP_FIXED_SCALE (SAPT) SAPT_DFT_EXCH_DISP_SCALE_SCHEME (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) save() (psi4.core.Matrix method) (psi4.core.Vector method) save_density() (psi4.driver.p4util.InPsight method) save_density_and_energy() (psi4.core.HF method) SAVE_JK (SCF) save_molecule() (psi4.driver.p4util.InPsight method) SAVE_OPTIMIZATION (OPTKING) save_string_xyz() (psi4.core.Molecule method) save_string_xyz_file() (psi4.core.Molecule method) SAVE_UHF_NOS (SCF) save_xyz_file() (psi4.core.Molecule method) SaveType (class in psi4.core) scalar_variable() (in module psi4.core) (psi4.core.Wavefunction method) scalar_variables() (in module psi4.core) (psi4.core.Wavefunction method) scalars() (psi4.core.FISAPT method) scale() (psi4.core.CIVector method) (psi4.core.Matrix method) (psi4.core.Vector method) scale_column() (psi4.core.Matrix method) scale_row() (psi4.core.Matrix method) scatter() (in module psi4.core) SCF theory SCF DIPOLE SCF DIPOLE GRADIENT SCF ITERATIONS SCF QUADRUPOLE SCF STABILITY EIGENVALUES SCF TOTAL ENERGY SCF TOTAL GRADIENT SCF TOTAL HESSIAN scf() (psi4.core.FISAPT method) SCF_Dtot() (psi4.core.FCHKWriter method) scf_helper() (in module psi4.driver) SCF_INITIAL_ACCELERATOR (SCF) SCF_INITIAL_FINISH_DIIS_TRANSITION (SCF) SCF_INITIAL_START_DIIS_TRANSITION (SCF) SCF_MEM_SAFETY_FACTOR (SCF) SCF_PROPERTIES (SCF) SCF_SUBTYPE (SCF) SCF_TYPE (CPHF) (GLOBALS) scf_type() (psi4.core.HF method) scf_wavefunction_factory() (in module psi4.driver) scf_xtpl_helgaker_2() (in module psi4.driver.driver_cbs_helper) scf_xtpl_helgaker_3() (in module psi4.driver.driver_cbs_helper) scf_xtpl_karton_2() (in module psi4.driver.driver_cbs_helper) scf_xtpl_truhlar_2() (in module psi4.driver.driver_cbs_helper) SCFConvergenceError scfgrad() (in module psi4.core) scfhess() (in module psi4.core) schmidt() (psi4.core.Matrix method) SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM) schoenflies_symbol() (psi4.core.Molecule method) scramble() (psi4.core.Molecule method) scratch files SCREENING (GLOBALS) SCS(N)-MP2 CORRELATION ENERGY SCS(N)-MP2 TOTAL ENERGY SCS(N)-OMP2 CORRELATION ENERGY SCS(N)-OMP2 TOTAL ENERGY SCS-CCSD CORRELATION ENERGY SCS-CCSD TOTAL ENERGY SCS-MP2 CORRELATION ENERGY SCS-MP2 TOTAL ENERGY SCS-MP2-VDW CORRELATION ENERGY SCS-MP2-VDW TOTAL ENERGY SCS-MP3 CORRELATION ENERGY SCS-MP3 TOTAL ENERGY SCS-OMP2 CORRELATION ENERGY SCS-OMP2 TOTAL ENERGY SCS-OMP3 CORRELATION ENERGY SCS-OMP3 TOTAL ENERGY SCS_CCSD (CCENERGY) (FNOCC) SCS_CEPA (FNOCC) SCS_MP2 (CCENERGY) (FNOCC) SCS_TYPE (DFOCC) (OCC) SCSN-OMP2 CORRELATION ENERGY SCSN-OMP2 TOTAL ENERGY SCSN_MP2 (CCENERGY) SEKINO (CCLAMBDA) (CCRESPONSE) SEMICANONICAL (CCENERGY) (CCEOM) (CCTRANSORT) (CCTRIPLES) semicanonical_orbs() (psi4.core.CIWavefunction method) semicanonicalize() (psi4.core.HF method) set() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.Vector method) set_aa_int_name() (psi4.core.IntegralTransform method) set_ab_int_name() (psi4.core.IntegralTransform method) set_active_fragment() (psi4.core.Molecule method) set_active_fragments() (psi4.core.Molecule method) set_active_molecule() (in module psi4.core) set_alpha() (psi4.core.Functional method) set_ansatz() (psi4.core.PointFunctions method) set_AO_core() (psi4.core.DFHelper method) set_array() (psi4.core.Options method) (psi4.core.Wavefunction method) set_array_variable() (in module psi4.core) (psi4.core.Wavefunction method) set_atomic_fit_bases() (psi4.core.SADGuess method) set_basis() (psi4.driver.AtomicComputer class method) set_basis_all_atoms() (psi4.core.Molecule method) set_basis_by_label() (psi4.core.Molecule method) set_basis_by_number() (psi4.core.Molecule method) set_basis_by_symbol() (psi4.core.Molecule method) set_basisset() (psi4.core.MintsHelper method) (psi4.core.Wavefunction method) set_bb_int_name() (psi4.core.IntegralTransform method) set_bibtex() (psi4.core.Dispersion method) set_block() (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.Vector method) set_bool() (psi4.core.Options method) set_bsse_type() (psi4.driver.driver_nbody.ManyBodyComputer class method) set_c_alpha() (psi4.core.SuperFunctional method) set_c_omega() (psi4.core.SuperFunctional method) set_c_os_alpha() (psi4.core.SuperFunctional method) set_c_ss_alpha() (psi4.core.SuperFunctional method) set_camera() (psi4.driver.p4util.InPsight method) set_ci_guess() (psi4.core.CIWavefunction method) set_citation() (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.SuperFunctional method) set_color() (psi4.driver.p4util.InPsight method) set_comment() (psi4.core.Molecule method) set_connectivity() (psi4.core.Molecule method) set_COSX_grid() (psi4.core.CompositeJK method) set_current_module() (psi4.core.Options method) set_cutoff() (psi4.core.JK method) set_D() (psi4.core.VBase method) set_Da_ao() (psi4.core.OEProp method) set_Da_mo() (psi4.core.OEProp method) set_Da_so() (psi4.core.OEProp method)

set_datadir() (in module psi4.core) set_Db_ao() (psi4.core.OEProp method) set_Db_mo() (psi4.core.OEProp method) set_Db_so() (psi4.core.OEProp method) set_debug() (psi4.core.SADGuess method) (psi4.core.VBase method) set_default_namespace() (psi4.core.IO static method) set_default_path() (psi4.core.IOManager method) set_define() (psi4.driver.p4util.InPsight method) set_delta() (psi4.core.BasisExtents method) set_density_cutoff() (psi4.core.Functional method) (psi4.core.LibXCFunctional method) set_density_tolerance() (psi4.core.SuperFunctional method) set_deriv() (psi4.core.BasisFunctions method) (psi4.core.SuperFunctional method) set_deriv_density_backtransformed() (psi4.core.Deriv method) set_description() (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.SuperFunctional method) set_do_J() (psi4.core.JK method) set_do_K() (psi4.core.JK method) set_do_vv10() (psi4.core.SuperFunctional method) set_do_wK() (psi4.core.JK method) set_double() (psi4.core.Options method) set_dpd_id() (psi4.core.IntegralTransform method) set_dpd_int_file() (psi4.core.IntegralTransform method) set_driver() (psi4.driver.driver_findif.FiniteDifferenceComputer class method) set_embedding_charges() (psi4.driver.driver_nbody.ManyBodyComputer class method) set_energies() (psi4.core.HF method) set_energy() (psi4.core.Wavefunction method) set_external_cpscf_perturbation() (psi4.core.HF method) set_external_potential() (psi4.core.Wavefunction method) set_full_geometry() (psi4.core.Molecule method) set_geometry() (psi4.core.Molecule method) set_gga() (psi4.core.Functional method) set_ghost_fragment() (psi4.core.Molecule method) set_ghost_fragments() (psi4.core.Molecule method) set_global_option() (in module psi4.core) set_global_option_python() (in module psi4.core) set_grac_alpha() (psi4.core.SuperFunctional method) set_grac_beta() (psi4.core.SuperFunctional method) set_grac_shift() (psi4.core.SuperFunctional method) set_gradient() (psi4.core.Wavefunction method) set_hessian() (psi4.core.Wavefunction method) set_ignore_reference() (psi4.core.Deriv method) set_input_units_to_au() (psi4.core.Molecule method) set_int() (psi4.core.Options method) set_jk() (psi4.core.HF method) set_keep_dpd_so_ints() (psi4.core.IntegralTransform method) set_keep_ht_ints() (psi4.core.IntegralTransform method) set_keep_iwl_so_ints() (psi4.core.IntegralTransform method) set_keywords() (psi4.driver.AtomicComputer class method) set_lagrangian() (psi4.core.Wavefunction method) set_local_option() (in module psi4.core) set_local_option_python() (in module psi4.core) set_lock() (psi4.core.SuperFunctional method) set_lsda_cutoff() (psi4.core.Functional method) set_mass() (psi4.core.Molecule method) set_max_nbody() (psi4.driver.driver_nbody.ManyBodyComputer class method) set_max_points() (psi4.core.SuperFunctional method) set_memory() (in module psi4.driver) (in module psi4.driver.p4util) (psi4.core.DFHelper method) (psi4.core.IntegralTransform method) (psi4.core.JK method) set_memory_bytes() (in module psi4.core) set_meta() (psi4.core.Functional method) set_meta_cutoff() (psi4.core.Functional method) set_method() (psi4.core.DFHelper method) (psi4.driver.AtomicComputer class method) set_MO_core() (psi4.core.DFHelper method) set_module() (psi4.core.Wavefunction method) set_module_options() (in module psi4.driver) (in module psi4.driver.p4util) set_molecular_charge() (psi4.core.Molecule method) set_molecule() (psi4.driver.driver_cbs.CompositeComputer class method) (psi4.driver.driver_findif.FiniteDifferenceComputer class method) (psi4.driver.driver_nbody.ManyBodyComputer class method) set_multiplicity() (psi4.core.Molecule method) set_name() (psi4.core.Dispersion method) (psi4.core.Functional method) (psi4.core.Molecule method) (psi4.core.SuperFunctional method) (psi4.core.Wavefunction method) set_names() (psi4.core.OEProp method) set_nfragments() (psi4.driver.driver_nbody.ManyBodyComputer class method) set_nthreads() (psi4.core.DFHelper method) set_nuclear_charge() (psi4.core.Molecule method) set_num_threads() (in module psi4.core) set_nvec() (psi4.core.CIVector method) set_omega() (psi4.core.Functional method) (psi4.core.JK method) (psi4.core.LibXCFunctional method) set_omega_alpha() (psi4.core.JK method) set_omega_beta() (psi4.core.JK method) set_omp_nthread() (psi4.core.JK method) set_options() (in module psi4.driver) (in module psi4.driver.p4util) set_orbitals() (psi4.core.CIWavefunction method) (psi4.core.IntegralTransform method) set_output_file() (in module psi4) (in module psi4.core) set_parameter() (psi4.core.Functional method) set_params() (psi4.core.CorrelationFactor method) set_pid() (psi4.core.IO method) set_point_group() (psi4.core.Molecule method) set_pointers() (psi4.core.PointFunctions method) set_postscf_density_label() (psi4.core.FCHKWriter method) set_potential_variable() (psi4.core.Wavefunction method) set_print() (psi4.core.IntegralTransform method) (psi4.core.JK method) (psi4.core.MintsHelper method) (psi4.core.SADGuess method) (psi4.core.VBase method) (psi4.core.Wavefunction method) set_provenance() (psi4.core.Molecule method) set_psi_file_prefix() (in module psi4.core) set_psio() (psi4.core.IntegralTransform method) set_radius() (psi4.driver.p4util.InPsight method) set_read_globals() (psi4.core.Options method) set_reference_wavefunction() (psi4.core.Wavefunction method) set_return_total_data() (psi4.driver.driver_nbody.ManyBodyComputer class method) set_sad_basissets() (psi4.core.HF method) set_sad_fitting_basissets() (psi4.core.HF method) set_scalar_variable() (in module psi4.core) (psi4.core.Wavefunction method) set_schwarz_cutoff() (psi4.core.DFHelper method) set_size() (psi4.driver.p4util.InPsight method) set_so_tei_file() (psi4.core.IntegralTransform method) set_specific_path() (psi4.core.IOManager method) set_specific_retention() (psi4.core.IOManager method) set_str() (psi4.core.Options method) set_str_i() (psi4.core.Options method) set_subalgo() (psi4.core.DFHelper method) set_tei_already_presorted() (psi4.core.IntegralTransform method) set_title() (psi4.core.OEProp method) set_tpdm_already_presorted() (psi4.core.IntegralTransform method) set_tpdm_presorted() (psi4.core.Deriv method) set_tweak() (psi4.core.LibXCFunctional method) set_units() (psi4.core.Molecule method) set_variable() (in module psi4.core) (psi4.core.Molecule method) (psi4.core.Wavefunction method) set_view() (psi4.driver.p4util.InPsight method) set_vv10_b() (psi4.core.SuperFunctional method) set_vv10_c() (psi4.core.SuperFunctional method) set_wcombine() (psi4.core.JK method) set_write_dpd_so_tpdm() (psi4.core.IntegralTransform method) set_x_alpha() (psi4.core.SuperFunctional method) set_x_beta() (psi4.core.SuperFunctional method) set_x_omega() (psi4.core.SuperFunctional method) set_xclib_description() (psi4.core.SuperFunctional method) setName() (psi4.core.ExternalPotential method) 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.Wavefunction method) shape (psi4.core.Matrix attribute) (psi4.core.Vector attribute) shared_object() (psi4.core.IO static method) (psi4.core.IOManager static method) shell() (psi4.core.BasisSet method) shell_extents() (psi4.core.BasisExtents method) shell_on_center() (psi4.core.BasisSet method) shell_significant() (psi4.core.TwoBodyAOInt method) (psi4.core.TwoElectronInt method) shell_to_ao_function() (psi4.core.BasisSet method) shell_to_basis_function() (psi4.core.BasisSet method) shell_to_center() (psi4.core.BasisSet method) ShellInfo (class in psi4.core) shells_iterator() (psi4.core.IntegralFactory method) shells_local_to_global() (psi4.core.BlockOPoints method) sherrill_gold_standard() (in module psi4.driver.aliases) shift() (psi4.core.CIVector method) sigma() (psi4.core.CIWavefunction method) SIGMA_OVERLAP (DETCI) sigma_xy() (psi4.core.SymmetryOperation method) sigma_xz() (psi4.core.SymmetryOperation method) sigma_yz() (psi4.core.SymmetryOperation method) SIMINT sinf_disp() (psi4.core.FISAPT method) single-point SINGLES_PRINT (CCEOM) sky (psi4.driver.p4util.InPsight attribute) Slice (class in psi4.core) SMALL_CUTOFF (PSIMRCC) SNLINK_BASIS_TOLERANCE (SCF) SNLINK_DENSITY_TOLERANCE (SCF) SNLINK_FORCE_CARTESIAN (SCF) SNLINK_GPU_MEM (SCF) SNLINK_GRID_BATCH_SIZE (SCF) SNLINK_INTEGRATOR_KERNEL (SCF) SNLINK_INTS_TOLERANCE (SCF) SNLINK_LOAD_BALANCER_KERNEL (SCF) SNLINK_LWD_KERNEL (SCF) SNLINK_MOL_WEIGHTS_KERNEL (SCF) SNLINK_PRUNING_SCHEME (SCF) SNLINK_RADIAL_POINTS (SCF) SNLINK_RADIAL_SCHEME (SCF) SNLINK_REDUCTION_KERNEL (SCF) SNLINK_SPHERICAL_POINTS (SCF) SNLINK_USE_DEBUG_GRID (SCF) SNLINK_USE_GPU (SCF) SNS-MP2 so_angular_momentum() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_dipole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_dkh() (psi4.core.MintsHelper method) so_kinetic() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_multipoles() (psi4.core.IntegralFactory method) so_nabla() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_overlap() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_potential() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_quadrupole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) so_traceless_quadrupole() (psi4.core.IntegralFactory method) (psi4.core.MintsHelper method) SOBasisSet (class in psi4.core) sobasisset() (psi4.core.MintsHelper method) (psi4.core.Wavefunction method) SOCC (GLOBALS) (MCSCF) soccpi() (psi4.core.Wavefunction method) soFeff() (psi4.core.ROHF method) solve() (psi4.core.SOMCSCF method) SOLVER_CONVERGENCE (CPHF) (SCF) SOLVER_MAXITER (CPHF) (SCF) SOLVER_N_GUESS (CPHF) (SCF) SOLVER_N_ROOT (SCF) SOLVER_PRECONDITION (CPHF) SOLVER_ROOTS_PER_IRREP (SCF) SolverEngine (class in psi4.driver.p4util) SOMCSCF (class in psi4.core) SOS-MP2 CORRELATION ENERGY SOS-MP2 TOTAL ENERGY SOS-OMP2 CORRELATION ENERGY SOS-OMP2 TOTAL ENERGY SOS-OMP3 CORRELATION ENERGY SOS-OMP3 TOTAL ENERGY SOS-PI-MP2 CORRELATION ENERGY SOS-PI-MP2 TOTAL ENERGY SOS_TYPE (DFOCC) (OCC) SOSCF (SCF) SOSCF_CONV (SCF) SOSCF_MAX_ITER (SCF) SOSCF_MIN_ITER (SCF) SOSCF_PRINT (SCF) SOSCF_START_CONVERGENCE (SCF) soscf_update() (psi4.core.HF method) sotoao() (psi4.core.PetiteList method) spectrum() (in module psi4.driver.p4util) spin multiplicities of higher roots CI SPIN_SCALE_TYPE (OCC) sr6() (psi4.core.Dispersion method) SS_E_CONVERGENCE (CCEOM) SS_R_CONVERGENCE (CCEOM) SS_SCALE (OCC) SS_SKIP_DIAG (CCEOM) SS_VECS_PER_ROOT (CCEOM) SSAPT0 DISP ENERGY SSAPT0 ELST ENERGY SSAPT0 EXCH ENERGY SSAPT0 IND ENERGY SSAPT0 TOTAL ENERGY SSAPT0_SCALE (FISAPT) STABILITY_ADD_VECTORS (DCT) STABILITY_ANALYSIS (SCF) stability_analysis() (psi4.core.HF method) (psi4.core.UHF method) STABILITY_AUGMENT_SPACE_TOL (DCT) STABILITY_CHECK (DCT) STABILITY_CONVERGENCE (DCT) STABILITY_MAX_SPACE_SIZE (DCT) STABILITY_N_EIGENVALUES (DCT) STABILITY_N_GUESS_VECTORS (DCT) state() (psi4.core.IO method) state_to_atomicinput() (in module psi4.driver.p4util) stats (psi4.driver.ManagedMethodError attribute) (psi4.driver.TDSCFConvergenceError attribute) STEP_TYPE (OPTKING) SubBlocks (psi4.core.SaveType attribute) subdegen() (psi4.core.CorrelationTable method) subgroup() (psi4.core.CorrelationTable method) subn() (psi4.core.CorrelationTable method) SubTaskComputers (in module psi4.driver.driver_nbody) subtract() (psi4.core.Matrix method) Success (psi4.core.PsiReturnType attribute) sum() (psi4.core.Dimension method) sum_of_squares() (psi4.core.Matrix method) SUMMATION_FIELDS (PE) SuperFunctional (class in psi4.core) symbol() (psi4.core.IrreducibleRepresentation method) (psi4.core.Molecule method) (psi4.core.PointGroup method) symm_operation() (psi4.core.CharacterTable method) SYMMETRIZE (OCC) symmetrize() (psi4.core.Molecule method) symmetrize_gradient() (psi4.core.Matrix method) symmetry molecule symmetry() (psi4.core.Matrix method) symmetry_from_input() (psi4.core.Molecule method) SymmetryOperation (class in psi4.core) symnormalize() (psi4.core.CIVector method)

T

T (THERMO) T2_COUPLED (CCENERGY) T3_WS_INCORE (CCENERGY) (CCEOM) T_AMPS (CCHBAR) T_CUT_CLMO (DLPNO) T_CUT_CPAO (DLPNO) T_CUT_DO (DLPNO) T_CUT_DO_IJ (DLPNO) T_CUT_DO_PRE (DLPNO) T_CUT_MKN (DLPNO) T_CUT_PNO (DLPNO) T_CUT_PRE (DLPNO) tag (psi4.driver.AtomicComputer attribute) Tamm--Dancoff approximation task_list (psi4.driver.driver_cbs.CompositeComputer attribute) (psi4.driver.driver_findif.FiniteDifferenceComputer attribute) (psi4.driver.driver_nbody.ManyBodyComputer attribute) task_planner() (in module psi4.driver.task_planner) TaskComputers (in module psi4.driver.task_planner) TD-fctl ROOT 0 (h) -> ROOT n (i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN) (VEL) TD-fctl ROOT 0 (h) -> ROOT n (i) EXCITATION ENERGY (i), [1], [2] TD-fctl ROOT 0 (h) -> ROOT n (i) OSCILLATOR STRENGTH (LEN) (VEL) TD-fctl ROOT 0 (h) -> ROOT n (i) RIGHT EIGENVECTOR ALPHA (i) TD-fctl ROOT 0 (h) -> ROOT n (i) ROTATORY STRENGTH (LEN) (VEL) TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ELECTRIC TRANSITION DIPOLE MOMENT (LEN) (VEL) TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) EXCITATION ENERGY (IN i), [1], [2] TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) OSCILLATOR STRENGTH (LEN) (VEL) TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) RIGHT EIGENVECTOR ALPHA (IN i) TD-fctl ROOT 0 (IN h) -> ROOT n (IN i) ROTATORY STRENGTH (LEN) (VEL) TD-fctl ROOT 0 -> ROOT n ELECTRIC TRANSITION DIPOLE MOMENT (LEN) (LEN) (VEL), [1] TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY TD-fctl ROOT 0 -> ROOT n EXCITATION ENERGY - h TRANSITION TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR ALPHA - h TRANSITION TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA TD-fctl ROOT 0 -> ROOT n LEFT EIGENVECTOR BETA - h TRANSITION TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT TD-fctl ROOT 0 -> ROOT n MAGNETIC TRANSITION DIPOLE MOMENT - h TRANSITION TD-fctl ROOT 0 -> ROOT n OSCILLATOR STRENGTH (LEN) (LEN) (VEL), [1] TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR ALPHA TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR ALPHA - h TRANSITION TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR BETA TD-fctl ROOT 0 -> ROOT n RIGHT EIGENVECTOR BETA - h TRANSITION TD-fctl ROOT 0 -> ROOT n ROTATORY STRENGTH (LEN) (LEN) (VEL), [1] TD-fctl ROOT n (h) TOTAL ENERGY (IN h) TD-fctl ROOT n TOTAL ENERGY TD-fctl ROOT n TOTAL ENERGY - h TRANSITION TDA TDDFT TDM (DETCI) TDSCF theory tdscf() (in module psi4.driver) TDSCF_COEFF_CUTOFF (SCF) TDSCF_GUESS (SCF) TDSCF_MAXITER (SCF) TDSCF_PRINT (SCF) TDSCF_R_CONVERGENCE (SCF) TDSCF_STATES (SCF) TDSCF_TDA (SCF) TDSCF_TDM_PRINT (SCF) TDSCF_TRIPLETS (SCF) TDSCFConvergenceError TEST_B (OPTKING) TEST_DERIVATIVE_B (OPTKING) test_functional() (psi4.core.SuperFunctional method) test_matrix_dpd_interface() (in module psi4.core) TestComparisonError The total electronic gradient [E_h/a0] of the MP2 level of theory, ({nat}, 3). theory ADC cbs(), [1], [2] CC CI DCT DF-MP2 DFT DLPNO-MP2 FISAPT MCSCF OEProp OLCCD OMP2 OMP3 Orbital-Optimized Methods SAPT SCF TDSCF

THERMAL ENERGY THERMAL ENERGY CORRECTION thermo() (in module psi4.driver.qcdb.vib) THETA_POINTS (SCF) THICKNESS (SCF) threading, [1] THREE_PARTICLE (DCT) ThreeCenterOverlapInt (class in psi4.core) TIKHONOW_MAX (PSIMRCC) TIKHONOW_OMEGA (DCT) (PSIMRCC) TIKHONOW_TRIPLES (PSIMRCC) TILE_SZ (SCF) timer_off() (in module psi4.core) timer_on() (in module psi4.core) TLaplaceDenominator (class in psi4.core) to_array() (psi4.core.Matrix method) (psi4.core.Vector method) to_arrays() (psi4.core.Molecule method) to_dict() (psi4.core.Molecule method) to_file() (psi4.core.Wavefunction method) to_schema() (psi4.core.Molecule method) to_serial() (psi4.core.Matrix method) (psi4.core.Vector method) to_string() (psi4.core.Molecule method) to_tuple() (psi4.core.Dimension method) tocclean() (psi4.core.IO method) tocentry_exists() (psi4.core.IO method) tocprint() (psi4.core.IO method) tocscan() (psi4.core.IO method) tocwrite() (psi4.core.IO method) total_index() (psi4.core.CCWavefunction method) TPDM (DETCI) tpdm() (psi4.core.CIWavefunction method) TPDM_ABCD_TYPE (OCC) trace() (psi4.core.Matrix method) (psi4.core.SymmetryOperation method) TracelessQuadrupoleInt (class in psi4.core) transform() (psi4.core.DFHelper method) (psi4.core.Matrix method) (psi4.core.SymmetryOperation method) transform_ci_integrals() (psi4.core.CIWavefunction method) transform_mcscf_integrals() (psi4.core.CIWavefunction method) transform_tei() (psi4.core.IntegralTransform method) transform_tei_first_half() (psi4.core.IntegralTransform method) transform_tei_second_half() (psi4.core.IntegralTransform method) transition state geometry optimization translate() (psi4.core.Molecule method) TRANSLATE_PSI4 (CFOUR) transpose() (psi4.core.DFHelper method) (psi4.core.Matrix method) (psi4.core.SymmetryOperation method) transpose_this() (psi4.core.Matrix method) TREE_EXPANSION_ORDER (PE) TREE_THETA (PE) TRIPLES_ALGORITHM (PSIMRCC) TRIPLES_DIIS (PSIMRCC) TRIPLES_IABC_TYPE (DFOCC) TRIPLES_LOW_MEMORY (FNOCC) triplet() (in module psi4.core) (psi4.core.Matrix static method) trove (psi4.driver.driver_cbs.CompositeComputer attribute) true_atomic_number() (psi4.core.Molecule method) tstart() (in module psi4.core) tstop() (in module psi4.core) TURN_ON_ACTV (MCSCF) TWO-ELECTRON ENERGY TwoBodyAOInt (class in psi4.core) twoel_Hx() (psi4.core.HF method) twoel_Hx_full() (psi4.core.RHF method) TwoElectronInt (class in psi4.core)

U

U (psi4.core.Localizer attribute) UHF (class in psi4.core) UHF_NOONS (SCF) UKSFunctions (class in psi4.core) UNCP-CORRECTED 2-BODY INTERACTION ENERGY UNFREEZE_DIHEDRALS (OPTKING) unify() (psi4.core.FISAPT method) unify_part2() (psi4.core.FISAPT method) unit() (psi4.core.SymmetryOperation method) units molecule units() (psi4.core.Molecule method)

Unnormalized (psi4.core.PrimitiveType attribute) up (psi4.driver.p4util.InPsight attribute) UPDATE (DETCI) update() (psi4.core.SOMCSCF method) update_density() (psi4.core.TwoBodyAOInt method) update_geometry() (psi4.core.Molecule method) (psi4.driver.p4util.InPsight method) update_orbitals() (psi4.core.IntegralTransform method) UpgradeHelper USE_DF_INTS (FNOCC) USE_SPIN_SYM (PSIMRCC) USE_SPIN_SYMMETRY (PSIMRCC)

V

v2rdm_casscf plugin V_potential() (psi4.core.HF method) Va() (psi4.core.HF method) VAL_EX_LEVEL (DETCI) valid_methods (psi4.core.OEProp attribute) validate_diis() (psi4.core.HF method) validate_options() (psi4.core.Options method) ValidationError value (psi4.core.DerivCalcType attribute) (psi4.core.DiagonalizeOrder attribute) (psi4.core.FragmentType attribute) (psi4.core.GaussianType attribute) (psi4.core.GeometryUnits attribute) (psi4.core.PrimitiveType attribute) (psi4.core.PsiReturnType attribute) (psi4.core.SaveType attribute) value() (psi4.core.SuperFunctional method) values() (psi4.core.SuperFunctional method) variable() (in module psi4.core) (psi4.core.Wavefunction method) variables() (in module psi4.core) (psi4.core.Wavefunction method) Vb() (psi4.core.HF method) VBase (class in psi4.core) vdot() (psi4.core.CIVector method)

VECS_CC3 (CCEOM) VECS_PER_ROOT (CCEOM) Vector (class in psi4.core) Vector3 (class in psi4.core) vector_axpy() (psi4.driver.p4util.SolverEngine method) vector_copy() (psi4.driver.p4util.SolverEngine method) vector_dot() (psi4.core.Matrix method) (psi4.core.Vector method) (psi4.driver.p4util.SolverEngine static method) vector_multiply() (psi4.core.CIVector method) vector_scale() (psi4.driver.p4util.SolverEngine method) vectors() (psi4.core.FISAPT method) verbose (psi4.driver.driver_cbs.CompositeComputer attribute) version() (in module psi4.core) vibanal_wfn() (in module psi4.driver) vibrational analysis function call output vir() (psi4.core.MOSpace static method) visualization, [1] VMDPATH vmfc setting keywords vmfc (psi4.driver.driver_nbody.BsseEnum attribute) vv10_b() (psi4.core.SuperFunctional method) vv10_c() (psi4.core.SuperFunctional method) Vvals() (psi4.core.OEProp method)

W

w() (psi4.core.BlockOPoints method) WABEI_LOWDISK (CCHBAR) Wavefunction (class in psi4.core) WCOMBINE (SCF) WebMO WFN (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCTRANSORT) (CCTRIPLES) (DETCI) (GLOBALS) wfn (psi4.driver.OptimizationConvergenceError attribute) (psi4.driver.SCFConvergenceError attribute) (psi4.driver.TDSCFConvergenceError attribute) WFN (SCF)

WFN_SYM (MCSCF) (PSIMRCC) WFN_TYPE (DFOCC) (OCC) what (psi4.driver.TDSCFConvergenceError attribute) WIBERG LOWDIN INDICES width (psi4.driver.p4util.InPsight attribute) wK() (psi4.core.JK method) write() (psi4.core.CIVector method) (psi4.core.FCHKWriter method) (psi4.core.MoldenWriter method) (psi4.core.MOWriter method) write_molden() (psi4.core.Wavefunction method) write_nbo() (psi4.core.Wavefunction method) WRITE_NOS (CCDENSITY) WRITE_OPT_HISTORY (OPTKING) WRITE_OPT_RESULT (OPTKING) write_scratch_file() (psi4.core.IOManager method) WRITE_TRAJECTORY (OPTKING) WRITER_FILE_LABEL (GLOBALS)

X

x() (psi4.core.BlockOPoints method) (psi4.core.Molecule method) x_alpha() (psi4.core.SuperFunctional method) x_beta() (psi4.core.SuperFunctional method) x_functional() (psi4.core.SuperFunctional method) x_functionals() (psi4.core.SuperFunctional method) x_omega() (psi4.core.SuperFunctional method)

XC_build() (psi4.core.SuperFunctional static method) xclib_description() (psi4.core.LibXCFunctional method) (psi4.core.SuperFunctional method) XI (CCDENSITY) XI_CONNECT (CCDENSITY) xtpl_highest_1() (in module psi4.driver.driver_cbs_helper) xyz (psi4.core.SalcComponent attribute) xyz() (psi4.core.Molecule method)

Y

y() (psi4.core.BlockOPoints method) (psi4.core.Molecule method)

Z

z() (psi4.core.BlockOPoints method) Z() (psi4.core.Molecule method) z() (psi4.core.Molecule method) ZAPTn CORRELATION ENERGY ZAPTn TOTAL ENERGY ZERO K ENTHALPY zero() (psi4.core.CIVector method) (psi4.core.Dimension method) (psi4.core.dpdbuf4 method) (psi4.core.dpdfile2 method) (psi4.core.IntVector method) (psi4.core.Matrix method) (psi4.core.SymmetryOperation method) (psi4.core.Vector method)

zero_ao_basis_set() (psi4.core.BasisSet static method) zero_diagonal() (psi4.core.Matrix method) ZERO_INTERNAL_AMPS (PSIMRCC) zero_lower() (psi4.core.Matrix method) zero_redundant() (psi4.core.SOMCSCF method) zero_upper() (psi4.core.Matrix method) ZETA (CCDENSITY) (CCLAMBDA) zoom (psi4.driver.p4util.InPsight attribute) ZPVE