Index

Symbols

(T)CORRECTIONENERGY --new-plugin <name> psi4 command line option -a, --append psi4 command line option -d, --debug psi4 command line option -h, --help psi4 command line option -i <filename>, --input <filename> psi4 command line option -m, --messy psi4 command line option

-n <threads>, --nthread <threads> psi4 command line option -o <filename>, --output <filename> psi4 command line option -p <prefix>, --prefix <prefix> psi4 command line option -v, --verbose psi4 command line option -V, --version psi4 command line option -w, --wipe psi4 command line option

A

a() CoordEntry static method A-(T)CORRECTIONENERGY A-CCSD(T)CORRELATIONENERGY A-CCSD(T)TOTALENERGY A24 module, [1] A_RAS3_MAX (DETCI) AA_M_FILE (TRANSQT) AAA(T)CORRECTIONENERGY AAB(T)CORRECTIONENERGY Ab initio Polarization Propagator AB_M_FILE (TRANSQT) ABB(T)CORRECTIONENERGY ABCD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) absolute_to_relative() Table method ACENES module, [1] ACPFCORRELATIONENERGY ACPFDIPOLEX ACPFDIPOLEY ACPFDIPOLEZ ACPFQUADRUPOLEXX ACPFQUADRUPOLEXY ACPFQUADRUPOLEXZ ACPFQUADRUPOLEYY ACPFQUADRUPOLEYZ ACPFQUADRUPOLEZZ ACPFTOTALENERGY activate() in module molutil activate_all_fragments() LibmintsMolecule method ACTIVE (DETCI) (PSIMRCC) ADC theory add() in module qcdb.vecutil add_atom() LibmintsMolecule method ADD_AUXILIARY_BONDS (OPTKING) add_dualfit() BasisFamily method add_jkfit() BasisFamily method add_kw() Section method add_kwkw() Section method add_rifit() BasisFamily method

add_sect() GetkwParser method Section method addChargeAngstrom() QMMM method addChargeBohr() QMMM method addDiffuse() QMMM method adding new basis set database() method alias AEL (CCDENSITY) AIO_CPHF (SAPT) AIO_DF_INTS (SAPT) ALGORITHM (DCFT) aliases module all_casings() in module p4util.procutil allen_focal_point() in module aliases ANALYZE (CCENERGY) (CCRESPONSE) anharmonicity() setting keywords anharmonicity() in module diatomic AO_BASIS (CCDENSITY) (CCENERGY) (CCLAMBDA) (CCSORT) (DCFT) (TRANSQT) (TRANSQT2) AQCCCORRELATIONENERGY AQCCDIPOLEX AQCCDIPOLEY AQCCDIPOLEZ AQCCQUADRUPOLEXX AQCCQUADRUPOLEXY AQCCQUADRUPOLEXZ AQCCQUADRUPOLEYY AQCCQUADRUPOLEYZ AQCCQUADRUPOLEZZ AQCCTOTALENERGY arbitrary-order coupled-cluster theory CI arbitrary-order perturbation theory CI architectures atom_at_position() LibmintsMolecule method atom_entry() LibmintsMolecule method atom_to_unique() LibmintsMolecule method atom_to_unique_offset() LibmintsMolecule method auto_fragments() in module wrappers Molecule method AVG_STATES (DETCI) AVG_WEIGHTS (DETCI)

B

B_RAS3_MAX (DETCI) bad_option_syntax() in module inputparser BAKERJCC93 module, [1] BAKERJCC96 module, [1] banner() in module p4util.text BASIC module, [1] BASIS (DFMP2) (MINTS) (SAPT) (SCF) basis set adding new auxiliary available by element available by family default auxiliary extrapolation multiple within molecule specification BASIS_GUESS (SCF) BasisFamily class in p4util.basislist BB_M_FILE (TRANSQT) BBB(T)CORRECTIONENERGY BENCH (GLOBALS) BENCH12 module, [1] BENDAZZOLI (DETCI) BFS() in module molutil Molecule method bnf GetkwParser attribute BRUECKNER_MAXITER (FNOCC) BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) BRUECKNERCONVERGED bugs build_b2plyp_superfunctional() in module functional build_b2plypd2gr_superfunctional() in module functional build_b2plypd2p4_superfunctional() in module functional build_b2plypd3bj_superfunctional() in module functional build_b2plypd3zero_superfunctional() in module functional build_b3_x_functional() in module functional build_b3lyp5_superfunctional() in module functional build_b3lyp5d2gr_superfunctional() in module functional build_b3lyp5d2p4_superfunctional() in module functional build_b3lyp5d3bj_superfunctional() in module functional build_b3lyp5d3zero_superfunctional() in module functional build_b3lyp_superfunctional() in module functional build_b3lypchg_superfunctional() in module functional build_b3lypd1_superfunctional() in module functional build_b3lypd2gr_superfunctional() in module functional build_b3lypd2p4_superfunctional() in module functional build_b3lypd3bj_superfunctional() in module functional build_b3lypd3zero_superfunctional() in module functional build_b88_x_functional() in module functional build_b970_superfunctional() in module functional build_b971_superfunctional() in module functional build_b972_superfunctional() in module functional build_b97_x_functional() in module functional build_b97d2gr_superfunctional() in module functional build_b97d2p4_superfunctional() in module functional build_b97d3bj_superfunctional() in module functional build_b97d3zero_superfunctional() in module functional build_blyp_superfunctional() in module functional build_blypd1_superfunctional() in module functional build_blypd2gr_superfunctional() in module functional build_blypd2p4_superfunctional() in module functional build_blypd3bj_superfunctional() in module functional build_blypd3zero_superfunctional() in module functional build_bp86_superfunctional() in module functional build_bp86d1_superfunctional() in module functional build_bp86d2gr_superfunctional() in module functional build_bp86d2p4_superfunctional() in module functional build_bp86d3bj_superfunctional() in module functional build_bp86d3zero_superfunctional() in module functional build_dldf_superfunctional() in module functional build_dldfd09_superfunctional() in module functional build_dldfd_superfunctional() in module functional build_dsd_blyp_superfunctional() in module functional

build_dsd_pbep86_superfunctional() in module functional build_dsd_pbepbe_superfunctional() in module functional build_ft97_superfunctional() in module functional build_functional() in module functional build_hcth120_superfunctional() in module functional build_hcth120d3bj_superfunctional() in module functional build_hcth120d3zero_superfunctional() in module functional build_hcth147_superfunctional() in module functional build_hcth407_superfunctional() in module functional build_hcth_superfunctional() in module functional build_hfd_superfunctional() in module functional build_m05_2x_superfunctional() in module functional build_m05_2xd3zero_superfunctional() in module functional build_m05_superfunctional() in module functional build_m05d3zero_superfunctional() in module functional build_pbe0_2_superfunctional() in module functional build_pbe0_superfunctional() in module functional build_pbe0d2gr_superfunctional() in module functional build_pbe0d2p4_superfunctional() in module functional build_pbe0d3bj_superfunctional() in module functional build_pbe0d3zero_superfunctional() in module functional build_pbe_superfunctional() in module functional build_pbe_x_functional() in module functional build_pbed1_superfunctional() in module functional build_pbed2gr_superfunctional() in module functional build_pbed2p4_superfunctional() in module functional build_pbed3bj_superfunctional() in module functional build_pbed3zero_superfunctional() in module functional build_pbesol_x_functional() in module functional build_primitive_functional() in module functional build_primitive_superfunctional() in module functional build_pw91_superfunctional() in module functional build_pw91_x_functional() in module functional build_revpbe_x_functional() in module functional build_rpbe_x_functional() in module functional build_s_x_functional() in module functional build_sogga_superfunctional() in module functional build_sogga_x_functional() in module functional build_superfunctional() in module functional build_svwn_superfunctional() in module functional build_vwn3_c_functional() in module functional build_vwn3rpa_c_functional() in module functional build_vwn5_c_functional() in module functional build_vwn5rpa_c_functional() in module functional build_wb88_x_functional() in module functional build_wb88_x_superfunctional() in module functional build_wb97_superfunctional() in module functional build_wb97x_2lp_superfunctional() in module functional build_wb97x_2tqz_superfunctional() in module functional build_wb97x_superfunctional() in module functional build_wb97xd_superfunctional() in module functional build_wblyp_superfunctional() in module functional build_wpbe0_superfunctional() in module functional build_wpbe_superfunctional() in module functional build_wpbe_x_functional() in module functional build_wpbe_x_superfunctional() in module functional build_wpbesol0_superfunctional() in module functional build_wpbesol_superfunctional() in module functional build_wpbesol_x_functional() in module functional build_wpbesol_x_superfunctional() in module functional build_ws_x_functional() in module functional build_ws_x_superfunctional() in module functional build_wsvwn_superfunctional() in module functional

C

C-side setting keywords CACHELEVEL (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CPHF) (DCFT) (OCC) (STABILITY) (TRANSQT2) CACHETYPE (CCENERGY) (CCEOM) (CPHF) call_function_in_1st_argument() in module wrappers CANONICALIZE_ACTIVE_FAVG (MCSCF) CANONICALIZE_INACTIVE_FAVG (MCSCF) CART_HESS_READ (OPTKING) CartesianEntry class in qcdb.libmintscoordentry CAS_FILES_WRITE (CCLAMBDA) caseless GetkwParser attribute cbs() extrapolation schemes output setting keywords theory, [1] CBSCORRELATIONENERGY CBSREFERENCEENERGY CBSTOTALENERGY CC theory CC (DETCI) CC(n-1)(n)_LCORRELATIONENERGY CC(n-1)(n)_LTOTALENERGY CC(n-1)(n)CORRELATIONENERGY CC(n-1)(n)TOTALENERGY CC, coupled cluster CC2CORRELATIONENERGY CC2TOTALENERGY CC3_FOLLOW_ROOT (CCEOM) CC3CORRELATIONENERGY CC3TOTALENERGY CC4CORRELATIONENERGY CC4TOTALENERGY CC_A_RAS3_MAX (DETCI) CC_B_RAS3_MAX (DETCI) CC_DIIS_MAX_VECS (OCC) CC_DIIS_MIN_VECS (OCC) CC_EX_LEVEL (DETCI) CC_FIX_EXTERNAL (DETCI) CC_FIX_EXTERNAL_MIN (DETCI) CC_MACRO (DETCI) CC_MAXITER (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_UPDATE_EPS (DETCI) CC_VAL_EX_LEVEL (DETCI) CC_VARIATIONAL (DETCI) CC_VECS_READ (DETCI) CC_VECS_WRITE (DETCI) CCCORRELATIONENERGY CCD_E_CONVERGENCE (SAPT) CCD_MAXITER (SAPT) CCD_T_CONVERGENCE (SAPT) CCDIPOLEX CCDIPOLEY CCDIPOLEZ CCL_ENERGY (OCC) CCn-1aCORRELATIONENERGY CCn-1aTOTALENERGY CCn-1bCORRELATIONENERGY CCn-1bTOTALENERGY CCn-3CORRELATIONENERGY CCn-3TOTALENERGY CCnCORRELATIONENERGY CCnnCORRELATIONENERGY CCnnTOTALENERGY CCnTOTALENERGY CCQUADRUPOLEXX CCQUADRUPOLEXY CCQUADRUPOLEXZ CCQUADRUPOLEYY CCQUADRUPOLEYZ CCQUADRUPOLEZZ CCROOTnTOTALENERGY CCSD(T) density-fitting CCSD(T)_LCORRELATIONENERGY CCSD(T)_LTOTALENERGY CCSD(T)CORRELATIONENERGY CCSD(T)TOTALENERGY CCSDCORRELATIONENERGY CCSDT(Q)_LCORRELATIONENERGY CCSDT(Q)_LTOTALENERGY CCSDT(Q)CORRELATIONENERGY CCSDT(Q)TOTALENERGY CCSDT-1aCORRELATIONENERGY CCSDT-1aTOTALENERGY CCSDT-1bCORRELATIONENERGY CCSDT-1bTOTALENERGY CCSDT-3CORRELATIONENERGY CCSDT-3TOTALENERGY CCSDTCORRELATIONENERGY CCSDTOTALENERGY CCSDTQ-1aCORRELATIONENERGY CCSDTQ-1aTOTALENERGY CCSDTQ-1bCORRELATIONENERGY CCSDTQ-1bTOTALENERGY CCSDTQ-3CORRELATIONENERGY CCSDTQ-3TOTALENERGY CCSDTQCORRELATIONENERGY CCSDTQTOTALENERGY CCSDTTOTALENERGY CCTOTALENERGY center_of_mass() LibmintsMolecule method CEPA CEPA(0)CORRELATIONENERGY CEPA(0)DIPOLEX CEPA(0)DIPOLEY CEPA(0)DIPOLEZ CEPA(0)QUADRUPOLEXX CEPA(0)QUADRUPOLEXY CEPA(0)QUADRUPOLEXZ CEPA(0)QUADRUPOLEYY CEPA(0)QUADRUPOLEYZ CEPA(0)QUADRUPOLEZZ CEPA(0)TOTALENERGY CEPA(1)CORRELATIONENERGY CEPA(1)TOTALENERGY CEPA(2)CORRELATIONENERGY CEPA(2)TOTALENERGY CEPA(3)CORRELATIONENERGY CEPA(3)TOTALENERGY CEPA_LEVEL (FNOCC) CEPA_NO_SINGLES (FNOCC) CEPA_OS_SCALE (OCC) CEPA_SOS_SCALE (OCC) CEPA_SS_SCALE (OCC) CEPA_TYPE (OCC) charge molecule

charge() CoordEntry method LibmintsMolecule method charge_specified() LibmintsMolecule method CHECK_C_ORTHONORM (TRANSQT) check_ignored() in module pcmgetkw check_key() Section method check_opt() in module pcmgetkw check_parentheses_and_brackets() in module inputparser check_required() in module pcmgetkw check_type() GetkwParser method CHOLESKY_TOLERANCE (FNOCC) (SCF) CI arbitrary-order coupled-cluster theory arbitrary-order perturbation theory basic-keywords theory CI_DIIS (MCSCF) CI_NUM_THREADS (DETCI) CIBLKS_PRINT (DETCI) CICORRELATIONENERGY CIDIPOLEX CIDIPOLEY CIDIPOLEZ CInCORRELATIONENERGY CInTOTALENERGY CIQUADRUPOLEXX CIQUADRUPOLEXY CIQUADRUPOLEXZ CIQUADRUPOLEYY CIQUADRUPOLEYZ CIQUADRUPOLEZZ CIROOTn->ROOTmDIPOLEX CIROOTn->ROOTmDIPOLEY CIROOTn->ROOTmDIPOLEZ CIROOTn->ROOTmQUADRUPOLEXX CIROOTn->ROOTmQUADRUPOLEXY CIROOTn->ROOTmQUADRUPOLEXZ CIROOTn->ROOTmQUADRUPOLEYY CIROOTn->ROOTmQUADRUPOLEYZ CIROOTn->ROOTmQUADRUPOLEZZ CIROOTnCORRELATIONENERGY CIROOTnDIPOLEX CIROOTnDIPOLEY CIROOTnDIPOLEZ CIROOTnQUADRUPOLEXX CIROOTnQUADRUPOLEXY CIROOTnQUADRUPOLEXZ CIROOTnQUADRUPOLEYY CIROOTnQUADRUPOLEYZ CIROOTnQUADRUPOLEZZ CIROOTnTOTALENERGY CIS_AD_STATES (CPHF) CIS_AMPLITUDE_CUTOFF (CPHF) CIS_DOPDM_STATES (CPHF) CIS_MEM_SAFETY_FACTOR (CPHF) CIS_NO_STATES (CPHF) CIS_OPDM_STATES (CPHF) CIS_TOPDM_STATES (CPHF) CISDCORRELATIONENERGY CISDDIPOLEX CISDDIPOLEY CISDDIPOLEZ CISDQUADRUPOLEXX CISDQUADRUPOLEXY CISDQUADRUPOLEXZ CISDQUADRUPOLEYY CISDQUADRUPOLEYZ CISDQUADRUPOLEZZ CISDTCORRELATIONENERGY CISDTOTALENERGY CISDTQCORRELATIONENERGY CISDTQTOTALENERGY CISDTTOTALENERGY CISTATE-AVERAGEDCORRELATIONENERGY CISTATE-AVERAGEDTOTALENERGY CITOTALENERGY clear() LibmintsMolecule method clone() CartesianEntry method LibmintsMolecule method NumberValue method VariableValue method ZMatrixEntry method COLLAPSE_SIZE (DETCI) COLLAPSE_WITH_LAST (CCEOM) compare_integers() in module p4util.util compare_matrices() in module p4util.util in module qcdb.psiutil compare_strings() in module p4util.util compare_values() in module p4util.util in module qcdb.psiutil compare_vectors() in module p4util.util compilers compiling complete_basis_set() see cbs() complete_basis_set() in module wrappers COMPLEX_TOLERANCE (CCEOM) compute() CartesianEntry method NumberValue method VariableValue method ZMatrixEntry method COMPUTE_MP4_TRIPLES (FNOCC) COMPUTE_TRIPLES (FNOCC) CONSECUTIVE_BACKSTEPS (OPTKING) contact conv_dval() GetkwParser method conv_ival() GetkwParser method conv_lval() GetkwParser method convert() in module wrappers convert_area_scalar() in module pcmpreprocess convert_length_array() in module pcmpreprocess convert_length_scalar() in module pcmpreprocess CoordEntry class in qcdb.libmintscoordentry CoordValue class in qcdb.libmintscoordentry copy() Table method copy_file_from_scratch() in module p4util.util copy_file_to_scratch() in module p4util.util CORE module, [1] corl_xtpl_helgaker_2() in module wrappers CORR_ANSATZ (PSIMRCC) CORR_CCSD_T (PSIMRCC) CORR_CHARGE (PSIMRCC) CORR_MULTP (PSIMRCC) CORR_WFN (PSIMRCC) corresponding_dualfit() in module p4util.basislist corresponding_jkfit() in module p4util.basislist corresponding_orbital() in module p4util.basislist corresponding_rifit() in module p4util.basislist Cotton-ordering counterpoise_correct() see cp() COUPLING (PSIMRCC) COUPLING_TERMS (PSIMRCC) COVALENT_CONNECT (OPTKING) cp() setting keywords cp() in module wrappers CP-CORRECTED2-BODYINTERACTIONENERGY CPHF_MEM_SAFETY_FACTOR (CPHF) CPHF_TASKS (CPHF) create_molecule_from_string() LibmintsMolecule method create_psi4_string_from_molecule() LibmintsMolecule method cross() in module qcdb.vecutil CURRENTCORRELATIONENERGY CURRENTENERGY CURRENTREFERENCEENERGY CUTOFF (OCC)

D

d() CoordEntry static method D_CONVERGENCE (MCSCF) (SAPT) (SCF) DAMPING_CONVERGENCE (SCF) DAMPING_PERCENTAGE (DCFT) (PSIMRCC) (SCF) dash_server() in module dashparam dashparam module database() adding new available output setting keywords database() in module wrappers db() see database() db_nameDATABASEMEANABSOLUTEDEVIATION db_nameDATABASEMEANSIGNEDDEVIATION db_nameDATABASEROOT-MEAN-SQUARESIGNEDDEVIATION DCFT theory DCFT_FUNCTIONAL (DCFT) DCFT_GUESS (DCFT) deactivate_all_fragments() LibmintsMolecule method DEBUG (CPHF) (GLOBALS) DELETE_AO (TRANSQT) DELETE_RESTR_DOCC (TRANSQT) DELETE_TEI (TRANSQT2) DELETE_TPDM (TRANSQT) DENOMINATOR_ALGORITHM (SAPT) DENOMINATOR_DELTA (SAPT) density-fitting CCSD(T) MP2 DERTYPE (GLOBALS) DETCI_FREEZE_CORE (DETCI) determinant() in module qcdb.vecutil DF-CCSD(T) DF-MP2 theory DF_BASIS_CC (FNOCC) DF_BASIS_ELST (SAPT) DF_BASIS_GUESS (SCF) DF_BASIS_MP2 (CCENERGY) (DFMP2) 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_LMP2 (CCENERGY) DF_METRIC (SCF) DF_SCF_GUESS (SCF) DF_THETA (SCF) DFCC (FNOCC) DFMP2_MEM_FACTOR (DFMP2) DFMP2_P2_TOLERANCE (DFMP2) DFMP2_P_TOLERANCE (DFMP2) DFT available functionals theory DFT_ALPHA (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_CUSTOM_FUNCTIONAL (SCF) DFT_DISPERSION_PARAMETERS (SCF) DFT_FUNCTIONAL (SCF) DFT_GRID_NAME (SCF) DFT_NUCLEAR_SCHEME (SCF) DFT_OMEGA (SCF) DFT_PRUNING_ALPHA (SCF) DFT_PRUNING_SCHEME (SCF) DFT_RADIAL_POINTS (SCF) DFT_RADIAL_SCHEME (SCF) DFT_SPHERICAL_POINTS (SCF) DFT_SPHERICAL_SCHEME (SCF) DFTD3 DFTFUNCTIONALTOTALENERGY DFTTOTALENERGY DFTXCENERGY DIAG_METHOD (CCENERGY) (DETCI) DIAGONAL_CCSD_T (PSIMRCC) diagonalize3x3symmat() in module qcdb.vecutil DIAGONALIZE_HEFF (PSIMRCC) diatomic module dictify_database_docstrings() in module qcdb.dbproc DIE_IF_NOT_CONVERGED (GLOBALS) Diffuse class in qmmm DIIS (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) (MCSCF) (SCF) DIIS_FREQ (DETCI) DIIS_MAX_VECS (CCENERGY) (DCFT) (DETCI) (FNOCC) (MCSCF) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCFT) (DETCI) (SCF) DIIS_START (PSIMRCC) (SCF) DIIS_START_CONVERGENCE (DCFT) DIIS_START_ITER (CCENERGY) (DETCI) DIPMOM (DETCI) (FNOCC) DISP_SIZE (FINDIF) DISPERSIONCORRECTIONENERGY distance() in module qcdb.vecutil distance_matrix() LibmintsMolecule method DISTANT_PAIR_CUTOFF (CCENERGY) DISTRIBUTED_MATRIX (SCF) DO_ALL_TEI (TRANSQT) DO_CCD_DISP (SAPT) DO_DIIS (OCC) DO_LEVEL_SHIFT (OCC) DO_MBPT_DISP (SAPT) DO_SCS (OCC) DO_SINGLETS (CPHF) DO_SOS (OCC) DO_THIRD_ORDER (SAPT) DO_TRIPLETS (CPHF) DOCC (GLOBALS) (MCSCF) DOMAIN_PRINT (CCENERGY) DOMAIN_PRINT_EXIT (CCENERGY) DOMAINS (CCENERGY) dot() in module qcdb.vecutil DOUBLE-HYBRIDCORRECTIONENERGY driver module drop_duplicates() in module p4util.procutil in module qcdb.dbproc dynamic_variable_bind() in module molutil

E

E3_SCALE (OCC) E_CONVERGENCE (CCENERGY) (CCEOM) (DETCI) (FNOCC) (MCSCF) (MRCC) (OCC) (PSIMRCC) (SAPT) (SCF) EA_POLES (OCC) EKT_EA (OCC) EKT_IP (OCC) energy() setting keywords energy() in module driver entry_number() CoordEntry method environment variable MKL_NUM_THREADS, [1] OMP_NESTED, [1], [2] OMP_NUM_THREADS, [1], [2], [3], [4], [5] PATH, [1], [2], [3], [4], [5] PSI_SCRATCH, [1], [2], [3] PYTHONPATH, [1], [2], [3], [4] EOM_GUESS (CCEOM) EOM_REFERENCE (CCEOM) (CCHBAR) (CCSORT) EP_EA_POLES (OCC) EP_IP_POLES (OCC) EP_MAXITER (OCC)

equalize() Section method equivalent() LibmintsMolecule method everything() CartesianEntry method CoordEntry method CoordValue method LibmintsMolecule method NumberValue method VariableValue method ZMatrixEntry method EX_ALLOW (DETCI) EX_LEVEL (DETCI) EXCITATION_RANGE (CCEOM) EXPLICIT_HAMILTONIAN (CPHF) EXTERN (SCF) extract_cluster_indexing() in module molutil extract_clusters() in module molutil extract_fragments() LibmintsMolecule method extract_sowreap_from_output() in module p4util.procutil extract_subsets() LibmintsMolecule method extrapolation schemes

F

FAIL_ON_MAXITER (SCF) FAVG (MCSCF) FAVG_CCSD_T (PSIMRCC) FAVG_START (MCSCF) fcharge() LibmintsMolecule method FCI (DETCI) FCI_STRINGS (DETCI) FCICORRELATIONENERGY FCITOTALENERGY FeatureNotImplemented fetch_kw() Section method fetch_sect() Section method FILTER_GUESS (DETCI) FILTER_GUESS_DET1 (DETCI) FILTER_GUESS_DET2 (DETCI) FILTER_GUESS_SIGN (DETCI) FILTER_ZERO_DET (DETCI) FINAL_GEOM_WRITE (OPTKING) find_highest_point_group() LibmintsMolecule method find_point_group() LibmintsMolecule method find_sect() Getkw method Section method FIRST_TMP_FILE (TRANSQT) fitGeneral() Diffuse method fitScf() Diffuse method FITTING_ALGORITHM (CPHF) FITTING_CONDITION (CPHF) fix_orientation() LibmintsMolecule method fixate_type() GetkwParser method fixed() CoordValue method FIXED_BEND (OPTKING) FIXED_DIHEDRAL (OPTKING) FIXED_DISTANCE (OPTKING) flabel() LibmintsMolecule method FLEXIBLE_G_CONVERGENCE (OPTKING) fmass() LibmintsMolecule method FNO-CC FNO-CCSD(T) FNO-MP4 FNO-QCISD(T) FNOCC advanced-keywords basic-keywords FOCK_TOLERANCE (CCENERGY) FOLLOW (STABILITY) FOLLOW_ROOT (CCLAMBDA) (DETCI) (MCSCF) (PSIMRCC) FOLLOW_STEP_SCALE (SCF) FOLLOW_VECTOR (DETCI) FORCE_RESTART (CCENERGY) FORCE_TWOCON (MCSCF) form_symmetry_information() LibmintsMolecule method

format_kwargs_for_input() in module p4util.procutil format_label() Table method format_molecule_for_input() in module p4util.procutil format_molecule_for_molpro() Molecule method format_molecule_for_nwchem() Molecule method format_molecule_for_psi4() Molecule method format_molecule_for_qchem() Molecule method format_options_for_input() in module p4util.procutil format_values() Table method frac module FRAC_DIIS (SCF) FRAC_LOAD (SCF) frac_nuke() in module frac FRAC_OCC (SCF) FRAC_RENORMALIZE (SCF) FRAC_START (SCF) frac_traverse() in module frac FRAC_VAL (SCF) FRAG_MODE (OPTKING) FREEZE_CORE (GLOBALS) (SAPT) FREEZE_INTERFRAG (OPTKING) FREEZE_INTRAFRAG (OPTKING) frequency() in module driver Frozen natural orbital coupled cluster Frozen Natural Orbitals FROZEN_BEND (OPTKING) FROZEN_DIHEDRAL (OPTKING) FROZEN_DISTANCE (OPTKING) FROZEN_DOCC (GLOBALS) (PSIMRCC) FROZEN_UOCC (GLOBALS) (PSIMRCC) fsymbol() LibmintsMolecule method full_geometry() LibmintsMolecule method FULL_HESS_EVERY (OPTKING) FULL_MATRIX (CCEOM) full_pg_n() LibmintsMolecule method full_point_group_with_n() LibmintsMolecule method FullPointGroupList LibmintsMolecule attribute functional module functional_list() in module functional fx() LibmintsMolecule method fxyz() LibmintsMolecule method fy() LibmintsMolecule method fz() LibmintsMolecule method fZ() LibmintsMolecule method FZC_A_FILE (TRANSQT) FZC_B_FILE (TRANSQT) FZC_FILE (TRANSQT)

G

G_CONVERGENCE (OPTKING) GAUGE (CCDENSITY) (CCRESPONSE) gaussian_n module GEOM_MAXITER (OPTKING) geometry optimization IRC constrained convergence criteria minima output transition state geometry() in module molutil LibmintsMolecule method get() Keyword method Section method get_active_section() Getkw method get_anchor_atom() LibmintsMolecule method get_coord_value() LibmintsMolecule method get_full_point_group() LibmintsMolecule method get_keys() Section method get_keyword() Getkw method Section method get_memory() in module p4util.util get_num_threads() in module p4util.util get_psifile() in module p4util.procutil get_sects() Section method get_topsect() Getkw method

get_variable() LibmintsMolecule method getattr_ignorecase() in module p4util.procutil getCartesian() PubChemObj method Getkw class in pcmgetkw getkw() Getkw method Section method getkw_bnf() GetkwParser method GetkwParser class in pcmgetkw getMoleculeString() PubChemObj method getPubChemResults() in module pubchem getSDF() PubChemObj method getXYZFile() PubChemObj method Ghost Atoms gradient() in module driver GRADIENT_WRITE (FINDIF) grimme_dftd3() Molecule method GUESS (SCF) GUESS_VECTOR (DETCI)

H

H0_BLOCK_COUPLING (DETCI) H0_BLOCK_COUPLING_SIZE (DETCI) H0_BLOCKSIZE (DETCI) H0_GUESS_SIZE (DETCI) H_BOND_CONNECT (OPTKING) Hartree-Fock has_inversion() LibmintsMolecule method has_symmetry_element() LibmintsMolecule method has_zmatrix() LibmintsMolecule method HBC6 module, [1] HD_AVG (DETCI) HD_OTF (DETCI) HEFF4 (PSIMRCC) HEFF_PRINT (PSIMRCC)

HESS_UPDATE (OPTKING) HESS_UPDATE_LIMIT (OPTKING) HESS_UPDATE_LIMIT_MAX (OPTKING) HESS_UPDATE_LIMIT_SCALE (OPTKING) HESS_UPDATE_USE_LAST (OPTKING) hessian() in module driver HESSIAN_WRITE (FINDIF) HF HFTOTALENERGY highest_1() in module wrappers HSG module, [1] HTBH module, [1] HTR40 module, [1]

I

ICORE (DETCI) IGNORE_TAU (DCFT) import_ignorecase() in module p4util.procutil IncompleteAtomError inertia_tensor() LibmintsMolecule method Molecule method inertia_tensor_partial() Molecule method inertial_system() Molecule method inertial_system_partial() Molecule method init_with_checkpoint() LibmintsMolecule method init_with_io() LibmintsMolecule method init_with_xyz() qcdb.libmintsmolecule.LibmintsMolecule class method qcdb.molecule.Molecule class method inputparser module installing INTCOS_GENERATE_EXIT (OPTKING) interactive module 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) (CCENERGY) (CCSORT) (DCFT) (DFMP2) (MRCC) (SAPT) (SCF) (TRANSQT) (TRANSQT2) invalidate() CartesianEntry method CoordValue method ZMatrixEntry method ip_fitting() in module frac IP_POLES (OCC) IRC geometry optimization IRC_DIRECTION (OPTKING) IRC_STEP_SIZE (OPTKING) IRC_STOP (OPTKING) irrep_labels() LibmintsMolecule method is_axis() LibmintsMolecule method is_computed() CoordEntry method is_equivalent_to() CoordEntry method is_ghosted() CoordEntry method is_linear_planar() LibmintsMolecule method is_plane() LibmintsMolecule method is_required() Keyword method Section method is_set() Keyword method Section method is_type() Keyword method is_variable() LibmintsMolecule method ISTOP (DETCI) IVO (TRANSQT)

J

J_FILE (TRANSQT) JOBTYPE (CCLAMBDA) (CPHF)

JSCH module, [1]

K

KEEP_INTCOS (OPTKING) KEEP_J (TRANSQT) KEEP_OEIFILE (CCSORT) KEEP_PRESORT (TRANSQT)

KEEP_TEIFILE (CCSORT) Keyword class in pcmgetkw keywords C-side, setting anharmonicity(), setting cbs(), setting cp(), setting database(), setting energy(), setting molecule, setting optimize(), setting property(), setting kwargs_lower() in module p4util.procutil

L

label() CoordEntry method LibmintsMolecule method LAG_IN_FILE (TRANSQT) LAGRAN_DOUBLE (TRANSQT) LAGRAN_HALVE (TRANSQT) LAMBDA_MAXITER (DCFT) LCC2(+LMP2)TOTALENERGY LCCSD(+LMP2)TOTALENERGY LEVEL_SHIFT (MCSCF) (OCC) LibmintsMolecule class in qcdb.libmintsmolecule like_world_axis() LibmintsMolecule static method LINEAR (CCRESPONSE) LINEQ_SOLVER (OCC) LINESEARCH_STATIC_MAX (OPTKING) LINESEARCH_STATIC_MIN (OPTKING) LINESEARCH_STATIC_N (OPTKING) load_basfam_dunning() in module p4util.basislistdunning load_basfam_other() in module p4util.basislistother load_basis_families() in module p4util.basislist LOCAL (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT)

LOCAL_AMPS_PRINT_CUTOFF (CCENERGY) LOCAL_CORE_CUTOFF (CCSORT) LOCAL_CPHF_CUTOFF (CCENERGY) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_CUTOFF (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_DO_SINGLES (CCEOM) LOCAL_DOMAIN_MAG (CCSORT) LOCAL_DOMAIN_POLAR (CCSORT) LOCAL_DOMAIN_SEP (CCSORT) LOCAL_FILTER_SINGLES (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_GHOST (CCENERGY) (CCEOM) LOCAL_METHOD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_PAIRDEF (CCENERGY) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_PRECONDITIONER (CCEOM) LOCAL_WEAKP (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCK_OCC (DCFT) LOCK_SINGLET (PSIMRCC) LSE (DETCI) LSE_COLLAPSE (DETCI) LSE_TOLERANCE (DETCI)

M

M_FILE (TRANSQT) MADMP2_SLEEP (DFMP2) mass() CoordEntry method LibmintsMolecule method MAT_NUM_COLUMN_PRINT (GLOBALS) MAX_BUCKETS (TRANSQT) MAX_CCD_DIISVECS (SAPT) MAX_DISP_G_CONVERGENCE (OPTKING) MAX_ENERGY_G_CONVERGENCE (OPTKING) MAX_FORCE_G_CONVERGENCE (OPTKING) MAX_MOGRAD_CONVERGENCE (OCC) max_nequivalent() LibmintsMolecule method MAX_NUM_VECS (DETCI) MAXITER (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCFT) (DETCI) (FNOCC) (MCSCF) (PSIMRCC) (SAPT) (SCF) memory MEMORY (ADC) (CCENERGY) method alias adding new MIN_CCD_DIISVECS (SAPT) MIXED (DETCI) MIXED4 (DETCI) Mk-MRCC MKL_NUM_THREADS MO_DIIS_NUM_VECS (OCC) MO_MAXITER (OCC) MO_READ (MCSCF) (OCC) MO_RELAX (DCFT) MO_STEP_MAX (OCC) MO_WRITE (OCC) MODE (TRANSQT) MODULE (CPHF) MOGRAD_DAMPING (OCC) Molden molden() in module driver MOLDEN_WRITE (SCF) molecular_charge() LibmintsMolecule method molecule PubChem charge ghost multiple fragments multiple in input file multiplicity no_reorient setting keywords specification symmetry units Molecule class in qcdb.molecule molutil module MOM_OCC (SCF) MOM_START (SCF) MOM_VIR (SCF) MOORDER (TRANSQT) move_to_com() LibmintsMolecule method MP2 density-fitting MP2.5CORRELATIONENERGY MP2.5TOTALENERGY

MP2_AMPS_PRINT (CCENERGY) MP2_CCSD_METHOD (PSIMRCC) MP2_GUESS (PSIMRCC) MP2_OS_SCALE (CCENERGY) (CPHF) (DFMP2) (OCC) MP2_SCALE_OS (FNOCC) MP2_SCALE_SS (FNOCC) MP2_SOS_SCALE (OCC) MP2_SOS_SCALE2 (OCC) MP2_SS_SCALE (CCENERGY) (CPHF) (DFMP2) (OCC) MP2_TYPE (CPHF) (DFMP2) (OCC) MP2CORRELATIONENERGY MP2R12A (TRANSQT) MP2TOTALENERGY MP3CORRELATIONENERGY MP3TOTALENERGY MP4 MP4(SDQ)CORRELATIONENERGY MP4(SDQ)TOTALENERGY MP4(SDTQ)CORRELATIONENERGY MP4(SDTQ)TOTALENERGY MP4(T)CORRECTIONENERGY MP4CORRELATIONENERGY MP4TOTALENERGY MPN (DETCI) MPN_ORDER_SAVE (DETCI) MPN_SCHMIDT (DETCI) MPN_WIGNER (DETCI) MPnCORRELATIONENERGY MPnTOTALENERGY MRCC MRCC_LEVEL (MRCC) MRCC_METHOD (MRCC) MRCC_NUM_DOUBLET_ROOTS (MRCC) MRCC_NUM_SINGLET_ROOTS (MRCC) MRCC_NUM_TRIPLET_ROOTS (MRCC) MRCC_OMP_NUM_THREADS (MRCC) MRCC_RESTART (MRCC) MS0 (DETCI) mscale() in module qcdb.vecutil mult() in module qcdb.vecutil multiplicity molecule multiplicity() LibmintsMolecule method multiplicity_specified() LibmintsMolecule method multireference

N

n_body() in module wrappers nactive_fragments() LibmintsMolecule method nallatom() LibmintsMolecule method name() BasisFamily method LibmintsMolecule method PubChemObj method VariableValue method NAT_ORBS (FNOCC) (OCC) NAT_ORBS_T2 (SAPT) NAT_ORBS_T3 (SAPT) NAT_ORBS_V4 (SAPT) NAT_ORBS_WRITE (DETCI) NAT_ORBS_WRITE_ROOT (DETCI) natom() LibmintsMolecule method NBC10 module, [1] NCB31 module, [1] negated() VariableValue method NEGLECT_DISTANT_PAIR (CCENERGY) nequivalent() LibmintsMolecule method new_get_attr() in module molutil new_set_attr() in module molutil NEW_TRIPLES (CCENERGY) (CCEOM) NEWTON_CONVERGENCE (ADC) nfragments() LibmintsMolecule method nfrozen_core() LibmintsMolecule method NHTBH module, [1]

no GetkwParser attribute NO_DFILE (DETCI) no_reorient molecule NO_RESPONSE (SAPT) NO_SINGLES (PSIMRCC) norm() in module qcdb.vecutil NORM_TOLERANCE (ADC) normalize() in module qcdb.vecutil nuclear_repulsion_energy() LibmintsMolecule method nuclear_repulsion_energy_deriv1() LibmintsMolecule method nuclear_repulsion_energy_deriv2() LibmintsMolecule method NUCLEARREPULSIONENERGY NUM_AMPS_PRINT (ADC) (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DETCI) NUM_DETS_PRINT (DETCI) NUM_FROZEN_DOCC (GLOBALS) NUM_FROZEN_UOCC (GLOBALS) NUM_INIT_VECS (DETCI) NUM_ROOTS (DETCI) NUM_VECS_PRINT (STABILITY) NUM_VECS_WRITE (DETCI) NumberValue class in qcdb.libmintscoordentry nunique() LibmintsMolecule method

O

OCC_ORBS_PRINT (OCC) OCC_TOLERANCE (FNOCC) (SAPT) OCEPA setting keywords theory OCEPA(0)CORRELATIONENERGY OCEPA(0)TOTALENERGY OEI_A_FILE (TRANSQT) OEI_B_FILE (TRANSQT) OEI_FILE (TRANSQT) OEProp theory oeprop() in module p4util.util OFFDIAGONAL_CCSD_T (PSIMRCC) OMEGA (CCRESPONSE) (CCSORT) OMEGA_ERF (MINTS) OMP2 setting keywords theory OMP2.5 setting keywords OMP2CORRELATIONENERGY OMP2TOTALENERGY OMP3 setting keywords theory OMP3CORRELATIONENERGY OMP3TOTALENERGY OMP_N_THREAD (CPHF) OMP_NESTED, [1] OMP_NUM_THREADS, [1], [2], [3], [4] ONE-ELECTRONENERGY ONEPDM (CCDENSITY) (DFMP2) ONEPDM_GRID_CUTOFF (CCDENSITY) ONEPDM_GRID_DUMP (CCDENSITY)

ONEPDM_GRID_STEPSIZE (CCDENSITY) ONEPOT_GRID_READ (SCF) OPDM (CPHF) (DETCI) OPDM_AVG (DETCI) OPDM_IN_FILE (TRANSQT) OPDM_KE (DETCI) OPDM_OUT_FILE (TRANSQT) OPDM_PRINT (DETCI) OPDM_RELAX (CCDENSITY) (CPHF) (DFMP2) opt() see optimize() OPT_METHOD (OCC) OPT_TYPE (OPTKING) optimization see geometry optimization optimize() setting keywords optimize() in module driver OptionsState class in p4util.optproc OptionState class in p4util.optproc ORB_OPT (OCC) ORB_RESP_SOLVER (OCC) Orbital-Optimized Methods theory Orbital-Optimized Methods, OCEPA Orbital-Optimized Methods, OMP2 Orbital-Optimized Methods, OMP2.5 Orbital-Optimized Methods, OMP3 orientation_fixed() LibmintsMolecule method ORTH_TYPE (OCC) output SAPT cbs() database() geometry optimization

P

P (THERMO) p4const module p4const.__init__ module p4const.physconst module p4const.psifiles module p4regex module p4util module p4util.__init__ module p4util.basislist module p4util.basislistdunning module p4util.basislistother module p4util.optproc module p4util.procutil module p4util.text module p4util.util module PAIR_ENERGIES_PRINT (CCENERGY) PARALLEL (SCF) parallel operation parse_arbitrary_order() in module driver parse_cotton_irreps() in module driver parse_error() in module pcmgetkw parse_multiline_array() in module inputparser parseFile() GetkwParser method parseString() GetkwParser method PATH, [1], [2], [3], [4] PCG_BETA_TYPE (OCC) PCG_CONVERGENCE (OCC) PCG_MAXITER (OCC) pcmgetkw module pcmpreprocess module PEP1 perp_unit() in module qcdb.vecutil PERTURB_CBS (PSIMRCC) PERTURB_CBS_COUPLING (PSIMRCC) PERTURB_H (SCF) PERTURB_MAGNITUDE (DETCI) (SCF) PERTURB_WITH (SCF) PHI_POINTS (SCF) physical constants PITZER (TRANSQT) point_group() LibmintsMolecule method POINTS (FINDIF) POLE_MAXITER (ADC) pop_sect() Getkw method GetkwParser method populateExtern() Diffuse method QMMM method PR (ADC) PRECONDITIONER (DETCI) preprocess() in module pcmpreprocess prerequisites PRESORT_FILE (TRANSQT) PRINT (CPHF) (GLOBALS) (SAPT) PRINT_BASIS (SCF) print_basis_families() in module p4util.basislist print_bond_angles() LibmintsMolecule method print_dihedrals() LibmintsMolecule method print_distances() LibmintsMolecule method print_full() LibmintsMolecule method print_in_input_format() CartesianEntry method LibmintsMolecule method ZMatrixEntry method PRINT_LVL (TRANSQT) PRINT_MOS (SCF) (TRANSQT) PRINT_OE_INTEGRALS (TRANSQT) print_out() LibmintsMolecule method print_out_in_angstrom() LibmintsMolecule method

print_out_in_bohr() LibmintsMolecule method print_out_of_planes() LibmintsMolecule method PRINT_REORDER (TRANSQT) print_ring_planes() Molecule method PRINT_SORTED_OE_INTS (TRANSQT) PRINT_SORTED_TE_INTS (TRANSQT) print_stderr() in module p4util.text print_stdout() in module p4util.text PRINT_TE_INTEGRALS (TRANSQT) PRINT_TEI (TRANSQT2) proc module process_basis_block() in module inputparser process_basis_file() in module inputparser process_external_command() in module inputparser process_extract_command() in module inputparser process_filename() in module inputparser PROCESS_GRID (SCF) process_input() in module inputparser process_memory_command() in module inputparser process_molecule_command() in module inputparser process_multiline_arrays() in module inputparser process_option() in module inputparser process_pcm_command() in module inputparser process_print_command() in module inputparser process_pubchem_command() in module inputparser process_set_command() in module inputparser process_set_commands() in module inputparser process_word_quotes() in module inputparser prop() see property() PROP_ALL (CCDENSITY) (CCLAMBDA) PROP_ROOT (CCDENSITY) (CCEOM) (CCLAMBDA) PROP_SYM (CCDENSITY) (CCEOM) (CCLAMBDA) PROPERTIES (GLOBALS) PROPERTIES_ORIGIN (GLOBALS) PROPERTY (CCENERGY) (CCRESPONSE) (CCSORT) property() setting keywords property() in module driver psi4 command line option --new-plugin <name> -V, --version -a, --append -d, --debug -h, --help -i <filename>, --input <filename> -m, --messy -n <threads>, --nthread <threads> -o <filename>, --output <filename> -p <prefix>, --prefix <prefix> -v, --verbose -w, --wipe psi4.get_global_option() (built-in function) psi4.get_local_option() (built-in function) psi4.get_option() (built-in function) psi4.has_global_option_changed() (built-in function) psi4.has_local_option_changed() (built-in function) psi4.has_option_changed() (built-in function) psi4.revoke_global_option_changed() (built-in function) psi4.revoke_local_option_changed() (built-in function) psi4.set_global_option() (built-in function) psi4.set_local_option() (built-in function) psi4rc PSI_SCRATCH, [1], [2] PsiException psiexceptions module PSIMRCC (TRANSQT) psioh psirc PT_ENERGY (PSIMRCC) PubChem pubchem module PubChemObj class in pubchem PUREAM (GLOBALS) push_sect() Getkw method GetkwParser method PYTHONPATH, [1], [2], [3]

Q

QC_COUPLING (DCFT) qcdb module qcdb.__init__ module qcdb.dbproc module qcdb.exceptions module qcdb.libmintscoordentry module qcdb.libmintsmolecule module qcdb.molecule module qcdb.periodictable module qcdb.physconst module qcdb.psiutil module qcdb.vecutil module

QcdbException QCISD(T) QCISD(T)CORRELATIONENERGY QCISD(T)TOTALENERGY QCISDCORRELATIONENERGY QCISDTOTALENERGY QMMM class in qmmm qmmm module QRHF (TRANSQT) query_yes_no() in module qcdb.psiutil quotify() in module inputparser

R

r() CoordEntry static method R4S (DETCI) R_CONVERGENCE (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (DCFT) (DETCI) (FNOCC) (OCC) (PSIMRCC) R_POINTS (SCF) RADIUS (SCF) RAS1 (DETCI) (TRANSQT) RAS2 (DETCI) (TRANSQT) RAS3 (DETCI) (TRANSQT) RAS34_MAX (DETCI) RAS3_MAX (DETCI) RAS4 (DETCI) (TRANSQT) RAS4_MAX (DETCI) reconstitute_bracketed_basis() in module wrappers REFERENCE (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCRESPONSE) (CCSORT) (CCTRIPLES) (CPHF) (DCFT) (DETCI) (MCSCF) (SCF) (STABILITY) (TRANSQT) (TRANSQT2) REFERENCE_SYM (DETCI) reinterpret_coordentries() LibmintsMolecule method reinterpret_coordentry() LibmintsMolecule method RELAX_GUESS_ORBITALS (DCFT) RELAX_TAU (DCFT) release_symmetry_information() LibmintsMolecule method REORDER (TRANSQT) REPL_OTF (DETCI) reset_point_group() LibmintsMolecule method RESPONSE_ALGORITHM (DCFT) RESTART (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) RESTART_EOM_CC3 (CCEOM) restore() OptionsState method OptionState method RESTRICTED_DOCC (DETCI) (PSIMRCC) (TRANSQT) RESTRICTED_UOCC (DETCI) (TRANSQT) RFO_FOLLOW_ROOT (OPTKING) RFO_ROOT (OPTKING) RGC10 module, [1] RHF_TRIPLETS (CCEOM) RMS_DISP_G_CONVERGENCE (OPTKING) RMS_FORCE_G_CONVERGENCE (OPTKING) RMS_MOGRAD_CONVERGENCE (OCC) ROOTS_PER_IRREP (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCLAMBDA) rotate() in module qcdb.vecutil LibmintsMolecule method rotate_full() LibmintsMolecule method ROTATE_MO_ANGLE (MCSCF) ROTATE_MO_IRREP (MCSCF) ROTATE_MO_P (MCSCF) ROTATE_MO_Q (MCSCF) ROTATION_SCHEME (STABILITY) rotational_constants() LibmintsMolecule method rotor_type() LibmintsMolecule method RSE42 module, [1] rset() NumberValue method VariableValue method run() in module interactive run_adc() in module proc run_bccd() in module proc run_bccd_t() in module proc run_callbacks() Getkw method Section method run_cc_gradient() in module proc run_cc_property() in module proc

run_ccenergy() in module proc RUN_CCSD (FNOCC) RUN_CEPA (FNOCC) run_cepa() in module proc run_cepa0() in module proc run_cepa0_gradient() in module proc run_dcft() in module proc run_dcft_gradient() in module proc run_detci() in module proc run_dfmp2() in module proc run_dfmp2_gradient() in module proc run_dfmp2_property() in module proc run_dft() in module proc run_dft_gradient() in module proc run_dftd3() in module molutil run_eom_cc() in module proc run_eom_cc_gradient() in module proc run_fnocc() in module proc run_fnodfcc() in module proc run_gaussian_2() in module gaussian_n run_libfock() in module proc run_mcscf() in module proc RUN_MP2 (FNOCC) run_mp2() in module proc run_mp2_5() in module proc run_mp2_5_gradient() in module proc run_mp2_gradient() in module proc run_mp2_select() in module proc run_mp2_select_gradient() in module proc run_mp2c() in module proc RUN_MP3 (FNOCC) run_mp3() in module proc run_mp3_gradient() in module proc RUN_MP4 (FNOCC) run_mrcc() in module proc run_ocepa() in module proc run_ocepa_gradient() in module proc run_oldmp2() in module proc run_omp2() in module proc run_omp2_5() in module proc run_omp2_5_gradient() in module proc run_omp2_gradient() in module proc run_omp3() in module proc run_omp3_gradient() in module proc run_psimrcc() in module proc run_psimrcc_scf() in module proc run_sapt() in module proc run_sapt_ct() in module proc run_scf() in module proc run_scf_gradient() in module proc run_scf_property() in module proc run_scs_omp2() in module proc run_scs_omp3() in module proc run_sos_omp2() in module proc run_sos_omp3() in module proc

S

S (DETCI) S22 module, [1] S22by5 module, [1] S66 module, [1] S_ORTHOGONALIZATION (SCF) S_SQUARED (DETCI) S_TOLERANCE (SCF) SAD_CHOL_TOLERANCE (SCF) SAD_D_CONVERGENCE (SCF) SAD_E_CONVERGENCE (SCF) SAD_F_MIX_START (SCF) SAD_MAXITER (SCF) SAD_PRINT (SCF) sanitize() Getkw method Section method sanitize_basisname() in module p4util.basislist sanity_check() Keyword method Section method SAPT SAPT0 charge-transfer higher-order output theory SAPT (SCF) SAPT_LEVEL (SAPT) SAPT_MEM_CHECK (SAPT) SAPT_MEM_SAFETY (SAPT) SAPT_OS_SCALE (SAPT) SAPT_SS_SCALE (SAPT) SAPTDISPENERGY SAPTELSTENERGY SAPTENERGY SAPTEXCHENERGY SAPTINDENERGY SAPTSAPT0ENERGY SAPTSAPT2+(3)(CCD)ENERGY SAPTSAPT2+(3)ENERGY SAPTSAPT2+(CCD)ENERGY SAPTSAPT2+3(CCD)ENERGY SAPTSAPT2+3ENERGY SAPTSAPT2+ENERGY SAPTSAPT2ENERGY save() Table method SAVE_JK (SCF) save_string_xyz() LibmintsMolecule method Molecule method save_to_checkpoint() LibmintsMolecule method save_xyz() LibmintsMolecule method SCALE (STABILITY) scale() in module qcdb.vecutil Table method SCF theory scf_helper() in module proc SCF_MAXITER (DCFT) SCF_MEM_SAFETY_FACTOR (SCF) SCF_TYPE (CPHF) (SCF) scf_xtpl_helgaker_2() in module wrappers scf_xtpl_helgaker_3() in module wrappers SCFDIPOLEX SCFDIPOLEY SCFDIPOLEZ SCFQUADRUPOLEXX SCFQUADRUPOLEXY SCFQUADRUPOLEXZ SCFQUADRUPOLEYY SCFQUADRUPOLEYZ SCFQUADRUPOLEZZ SCFTOTALENERGY SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM) schoenflies_symbol() LibmintsMolecule method SCHWARZ_CUTOFF (CPHF) scratch files SCREEN_INTS (CCENERGY) SCS (CCENERGY) (CPHF) SCS_CCSD (CCENERGY) (FNOCC) SCS_CEPA (FNOCC) SCS_MP2 (CCENERGY) (FNOCC) SCS_N (CCENERGY) (CPHF) SCS_TYPE (OCC) SCSN_MP2 (CCENERGY) Section class in pcmgetkw SEKINO (CCLAMBDA) (CCRESPONSE) SEM_MAXITER (ADC) SEMICANONICAL (CCENERGY) (CCEOM) (CCSORT) (CCTRIPLES) (TRANSQT2) set() Keyword method Section method set_active_fragment() LibmintsMolecule method set_active_fragments() LibmintsMolecule method set_basis_all_atoms() LibmintsMolecule method set_basis_by_label() LibmintsMolecule method

set_basis_by_number() LibmintsMolecule method set_basis_by_symbol() LibmintsMolecule method set_caseless() GetkwParser method set_com_fixed() LibmintsMolecule method set_coordinates() CartesianEntry method ZMatrixEntry method set_fixed() CoordValue method set_full_geometry() LibmintsMolecule method set_full_point_group() LibmintsMolecule method set_geometry() LibmintsMolecule method set_ghost_fragment() LibmintsMolecule method set_ghost_fragments() LibmintsMolecule method set_ghosted() CoordEntry method set_has_zmatrix() LibmintsMolecule method set_memory() in module p4util.util set_molecular_charge() LibmintsMolecule method set_multiplicity() LibmintsMolecule method set_name() LibmintsMolecule method set_num_threads() in module p4util.util set_point_group() LibmintsMolecule method set_status() Keyword method Section method set_units() LibmintsMolecule method set_variable() LibmintsMolecule method setkw() Getkw method Keyword method Section method setting keywords C-side keywords anharmonicity() keywords cbs() keywords cp() keywords database() keywords energy() keywords molecule keywords optimize() keywords property() setup_keywords() in module pcmpreprocess SF_RESTRICT (DETCI) sherrill_gold_standard() in module aliases show() in module qcdb.vecutil SIGMA_OVERLAP (DETCI) single-point SINGLES_PRINT (CCEOM) SMALL_CUTOFF (PSIMRCC) SO_S_FILE (TRANSQT) SO_T_FILE (TRANSQT) SO_TEI_FILE (TRANSQT) SO_V_FILE (TRANSQT) SOCC (GLOBALS) (MCSCF) SOLVER_CONVERGENCE (CPHF) SOLVER_EXACT_DIAGONAL (CPHF) SOLVER_MAX_SUBSPACE (CPHF) SOLVER_MAXITER (CPHF) SOLVER_MIN_SUBSPACE (CPHF) SOLVER_N_GUESS (CPHF) SOLVER_N_ROOT (CPHF) SOLVER_NORM (CPHF) SOLVER_PRECONDITION (CPHF) SOLVER_PRECONDITION_MAXITER (CPHF) SOLVER_PRECONDITION_STEPS (CPHF) SOLVER_QUANTITY (CPHF) SOLVER_TYPE (CPHF) SORTED_TEI_FILE (TRANSQT) SOS_TYPE (OCC) SPINADAPT_ENERGIES (CCENERGY) split_menial() in module wrappers SS_E_CONVERGENCE (CCEOM) SS_R_CONVERGENCE (CCEOM) SS_SKIP_DIAG (CCEOM) SS_VECS_PER_ROOT (CCEOM) STABILITY_ADD_VECTORS (DCFT) STABILITY_ANALYSIS (SCF) STABILITY_AUGMENT_SPACE_TOL (DCFT) STABILITY_CHECK (DCFT) STABILITY_CONVERGENCE (DCFT) STABILITY_MAX_SPACE_SIZE (DCFT) STABILITY_N_EIGENVALUES (DCFT) STABILITY_N_GUESS_VECTORS (DCFT) status() Section method STEP_TYPE (OPTKING) store_data() GetkwParser method store_key() GetkwParser method store_vector() GetkwParser method sub() in module qcdb.vecutil success() in module p4util.util superfunctional_list() in module functional sym_label() LibmintsMolecule method symbol() CoordEntry method LibmintsMolecule method symmetrize() LibmintsMolecule method symmetry molecule symmetry_frame() LibmintsMolecule method symmetry_from_input() LibmintsMolecule method

T

T (THERMO) T2_COUPLED (CCENERGY) T3_WS_INCORE (CCENERGY) (CCEOM) T_AMPS (CCHBAR) Table class in p4util.text tblhead() in module wrappers TDHF_MEM_SAFETY_FACTOR (CPHF) TDM (DETCI) TDM_PRINT (DETCI) TDM_WRITE (DETCI) test() in module pcmgetkw TEST_B (OPTKING) test_ccl_functional() in module functional TEST_DERIVATIVE_B (OPTKING) theory ADC CC CI DCFT DF-MP2 DFT OCEPA OEProp OMP2 OMP3 Orbital-Optimized Methods SAPT SCF cbs(), [1] THETA_POINTS (SCF) THICKNESS (SCF) threading TIKHONOW_MAX (PSIMRCC)

TIKHONOW_OMEGA (DCFT) (PSIMRCC) TIKHONOW_TRIPLES (PSIMRCC) TILE_SZ (SCF) TPDM (DCFT) (DETCI) TPDM_ABCD_TYPE (OCC) TPDM_ADD_REF (TRANSQT) TPDM_FILE (TRANSQT) TPDM_PRINT (DETCI) transition state geometry optimization translate() LibmintsMolecule method transpose() in module qcdb.vecutil TRIPLES_ALGORITHM (PSIMRCC) TRIPLES_DIIS (PSIMRCC) TRIPLES_LOW_MEMORY (FNOCC) TURN_ON_ACTV (MCSCF) TWO-ELECTRONENERGY type() CartesianEntry method NumberValue method VariableValue method ZMatrixEntry method typecheck() Keyword method

U

UNCP-CORRECTED2-BODYINTERACTIONENERGY unique() LibmintsMolecule method units molecule UNITS (GLOBALS) units() LibmintsMolecule method UPDATE (DETCI)

update_geometry() LibmintsMolecule method USE_DF_INTS (FNOCC) USE_SPIN_SYM (PSIMRCC) USE_SPIN_SYMMETRY (PSIMRCC) useful() in module qcdb.dbproc

V

VAL_EX_LEVEL (DETCI) valid_atom_map() LibmintsMolecule method validate_bracketed_basis() in module wrappers validate_scheme_args() in module wrappers ValidationError, [1] variable_to_string() NumberValue method VariableValue method VariableValue class in qcdb.libmintscoordentry VECS_CC3 (CCEOM)

VECS_PER_ROOT (CCEOM) VECS_WRITE (DETCI) verify_cavity() in module pcmpreprocess verify_green() in module pcmpreprocess verify_medium() in module pcmpreprocess verify_spheres() in module pcmpreprocess verify_top() in module pcmpreprocess visualization

W

WABEI_LOWDISK (CCHBAR) WebMO WFN (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CCTRIPLES) (CPHF) (DETCI) (GLOBALS) (SCF) (TRANSQT) (TRANSQT2) WFN_SYM (MCSCF) (PSIMRCC)

WFN_TYPE (OCC) wrappers module WRITER_FILE_LABEL (GLOBALS)

X

x() LibmintsMolecule method XI (CCDENSITY) XI_CONNECT (CCDENSITY)

xvalidate() Keyword method Section method xyz() LibmintsMolecule method

Y

y() LibmintsMolecule method

yes GetkwParser attribute

Z

Z() CoordEntry method LibmintsMolecule method z() LibmintsMolecule method ZAPTnCORRELATIONENERGY ZAPTnTOTALENERGY

zero() in module qcdb.vecutil ZERO_INTERNAL_AMPS (PSIMRCC) ZETA (CCDENSITY) (CCLAMBDA) ZMatrixEntry class in qcdb.libmintscoordentry