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_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.ERISieve 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.FISAPT 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_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 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_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_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 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 (FISAPT) (MCSCF) (SAPT) (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_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 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 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) (SAPT) (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 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 ERISieve class in psi4.core 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 fdrop() 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_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_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_early_screening() psi4.core.JK 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_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 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_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 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 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 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 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 plot() psi4.core.FISAPT 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_gdma() in module psi4.core 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_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_early_screening() psi4.core.JK 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.ERISieve method 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) 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 temp_circular_import_blocker() in module psi4.driver in module psi4.driver.p4util 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 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