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_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_rifit() BasisFamily 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 procutil ANALYZE (CCENERGY) (CCRESPONSE) 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 input BAKERJCC93 module, [1] BAKERJCC96 module, [1] banner() in module 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 basislist basislist module basislistdunning module basislistother module BB_M_FILE (TRANSQT) BBB(T)CORRECTIONENERGY BENCH (GLOBALS) BENCH12 module, [1] BENDAZZOLI (DETCI) BFS() in module molutil Molecule method BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) BRUECKNERCONVERGED 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) (DCFT) (MP2) (OMP2) (OMP3) (STABILITY) (TRANSQT2) CACHETYPE (CCENERGY) (CCEOM) (MP2) 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 (CLAG) 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_EX_LEVEL (DETCI) CC_FIX_EXTERNAL (DETCI) CC_FIX_EXTERNAL_MIN (DETCI) CC_MACRO (DETCI) CC_MAXITER (OMP2) (OMP3) 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_SS_SCALE (CCENERGY) CC_UPDATE_EPS (DETCI) CC_VAL_EX_LEVEL (DETCI) CC_VARIATIONAL (DETCI) CC_VECS_READ (DETCI) CC_VECS_WRITE (DETCI) CCCORRELATIONENERGY CCDIPOLEX CCDIPOLEY CCDIPOLEZ 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)_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 advanced-keywords basic-keywords theory 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 (CEPA) CEPA_NO_SINGLES (CEPA) CEPA_SCALE_OS (CEPA) CEPA_SCALE_SS (CEPA)

CEPA_VABCD_DIRECT (CEPA) charge molecule charge() CoordEntry method LibmintsMolecule method charge_specified() LibmintsMolecule method CHECK_C_ORTHONORM (TRANSQT) check_parentheses_and_brackets() in module input 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 util compare_matrices() in module qcdb.psiutil in module util compare_strings() in module util compare_values() in module qcdb.psiutil in module util compare_vectors() in module 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 CONSECUTIVE_BACKSTEPS (OPTKING) contact convert() in module wrappers CoordEntry class in qcdb.libmintscoordentry CoordValue class in qcdb.libmintscoordentry copy() Table method copy_file_from_scratch() in module util copy_file_to_scratch() in module 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 basislist corresponding_jkfit() in module basislist corresponding_rifit() in module basislist Cotton-ordering counterpoise_correct() see cp() Coupled-Pair Methods theory 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 cross() in module qcdb.vecutil CURRENTCORRELATIONENERGY CURRENTENERGY CURRENTREFERENCEENERGY CUTOFF (OMP2) (OMP3)

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_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 MP2 DERTYPE (GLOBALS) DETCI_FREEZE_CORE (DETCI) determinant() in module qcdb.vecutil DF-MP2 theory DF-MP2CORRELATIONENERGY DF-MP2TOTALENERGY DF_BASIS_ELST (SAPT) DF_BASIS_GUESS (SCF) DF_BASIS_MP2 (DFMP2) (LMP2) DF_BASIS_SAPT (SAPT) DF_BASIS_SCF (CPHF) (SCF) DF_FITTING_CONDITION (SCF) DF_INTS_IO (DFMP2) (SCF) DF_INTS_NUM_THREADS (DFMP2) (SCF) DF_LMP2 (LMP2) 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 (CIS) (DETCI) DIAGONAL_CCSD_T (PSIMRCC) diagonalize3x3symmat() in module qcdb.vecutil DIAGONALIZE_HEFF (PSIMRCC) diatomic module diatomic_anharmonicity() setting keywords diatomic_anharmonicity() in module diatomic dictify_database_docstrings() in module qcdb.dbproc DIE_IF_NOT_CONVERGED (GLOBALS) Diffuse class in qmmm DIIS (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) (LMP2) (MCSCF) (SCF) DIIS_FREQ (DETCI) DIIS_MAX_VECS (CEPA) (DCFT) (DETCI) (LMP2) (MCSCF) (OMP2) (OMP3) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCFT) (DETCI) (SCF) DIIS_START (PSIMRCC) (SCF) DIIS_START_CONVERGENCE (DCFT) DIIS_START_ITER (DETCI) (LMP2) DIPMOM (CEPA) (DETCI) DISP_SIZE (FINDIF) DISPERSIONCORRECTIONENERGY distance() in module qcdb.vecutil distance_matrix() LibmintsMolecule method DISTANT_PAIR_CUTOFF (LMP2) DISTRIBUTED_MATRIX (SCF) DO_ALL_TEI (TRANSQT) DO_LEVEL_SHIFT (OMP2) (OMP3) DO_SCS (OMP2) (OMP3) DO_SINGLETS (CPHF) DO_SOS (OMP2) (OMP3) DO_THIRD_ORDER (SAPT) DO_TRIPLETS (CPHF) DOCC (GLOBALS) (MCSCF) DOMAIN_PRINT (CIS) DOMAIN_PRINT_EXIT (LMP2) DOMAINS (CIS) dot() in module qcdb.vecutil DOUBLE-HYBRIDCORRECTIONENERGY driver module drop_duplicates() in module procutil dynamic_variable_bind() in module molutil

E

E3_SCALE (OMP3) E_CONVERGENCE (CCEOM) (DETCI) (LMP2) (MCSCF) (MRCC) (OMP2) (OMP3) (PSIMRCC) (SAPT) (SCF) 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] PSI_SCRATCH, [1], [2], [3] PYTHONPATH, [1], [2], [3], [4] EOM_GUESS (CCEOM) EOM_REFERENCE (CCEOM) (CCHBAR) (CCSORT) 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_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 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 FIRST_TMP_FILE (TRANSQT) fitGeneral() Diffuse method fitScf() Diffuse method FITTING_ALGORITHM (CPHF) FITTING_CONDITION (CPHF) fix_orientation() LibmintsMolecule method fixed() CoordValue method flabel() LibmintsMolecule method FLEXIBLE_G_CONVERGENCE (OPTKING) fmass() LibmintsMolecule method FOCK_TOLERANCE (LMP2) FOLLOW (STABILITY) FOLLOW_ROOT (CLAG) (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 procutil format_label() Table method

format_molecule_for_input() in module procutil format_options_for_input() in module procutil format_string_for_qchem() Molecule method 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_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) GEOM_MAXITER (OPTKING) geometry optimization IRC constrained convergence criteria minima output transition state geometry() in module molutil LibmintsMolecule method get_anchor_atom() LibmintsMolecule method get_coord_value() LibmintsMolecule method get_full_point_group() LibmintsMolecule method get_memory() in module util get_num_threads() in module util get_psifile() in module procutil

get_variable() LibmintsMolecule method getattr_ignorecase() in module procutil getCartesian() PubChemObj method getMoleculeString() PubChemObj method getPubChemResults() in module pubchem getSDF() PubChemObj method getXYZFile() PubChemObj method Ghost Atoms gradient() in module driver 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 HBC6 module, [1] HD_AVG (DETCI) HD_OTF (DETCI) HEFF4 (PSIMRCC) HEFF_PRINT (PSIMRCC)

HESS_TYPE (OMP2) (OMP3) 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 HF HFTOTALENERGY highest_1() in module wrappers HSG module, [1] HTBH module, [1]

I

ICORE (DETCI) IGNORE_TAU (DCFT) import_ignorecase() in module procutil IncompleteAtomError inertia_tensor() LibmintsMolecule method init_with_checkpoint() LibmintsMolecule method init_with_io() LibmintsMolecule method init_with_xyz() qcdb.libmintsmolecule.LibmintsMolecule class method qcdb.molecule.Molecule class method input module installing INTCO_FIXED_EQ_FORCE_CONSTANT (OPTKING) INTCOS_GENERATE_EXIT (OPTKING) INTERFRAG_DIST_INV (OPTKING) INTERFRAG_HESS (OPTKING) INTERFRAG_MODE (OPTKING) INTERFRAG_STEP_LIMIT (OPTKING) INTERNAL_ROTATIONS (MCSCF) INTRAFRAG_HESS (OPTKING) INTRAFRAG_STEP_LIMIT (OPTKING)

INTRAFRAG_STEP_LIMIT_MAX (OPTKING) INTRAFRAG_STEP_LIMIT_MIN (OPTKING) INTS_TOLERANCE (CCDENSITY) (CCSORT) (DCFT) (DFMP2) (LMP2) (MRCC) (SAPT) (SCF) (TRANSQT) (TRANSQT2) invalidate() CartesianEntry method CoordValue method ZMatrixEntry method ip_fitting() in module frac 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_variable() LibmintsMolecule method ISTOP (DETCI) IVO (TRANSQT)

J

J_FILE (TRANSQT) JOBTYPE (CCLAMBDA) (MP2)

JSCH module, [1]

K

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

KEEP_TEIFILE (CCSORT) keywords C-side, setting cbs(), setting cp(), setting database(), setting diatomic_anharmonicity(), setting energy(), setting molecule, setting optimize(), setting property(), setting kwargs_lower() in module 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) (OMP2) (OMP3) LibmintsMolecule class in qcdb.libmintsmolecule like_world_axis() LibmintsMolecule static method LINEAR (CCRESPONSE) LINEQ_SOLVER (OMP2) (OMP3) load_basfam_dunning() in module basislistdunning load_basfam_other() in module basislistother load_basis_families() in module basislist LOCAL (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CIS) LOCAL_AMPS_PRINT_CUTOFF (CIS) LOCAL_CORE_CUTOFF (CCSORT)

LOCAL_CPHF_CUTOFF (CCENERGY) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_CUTOFF (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CIS) (LMP2) 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 (CCEOM) (CIS) LOCAL_METHOD (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CIS) LOCAL_PAIRDEF (CCENERGY) (CCLAMBDA) (CCRESPONSE) (CCSORT) LOCAL_PRECONDITIONER (CCEOM) LOCAL_WEAKP (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CIS) 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_DISP_G_CONVERGENCE (OPTKING) MAX_ENERGY_G_CONVERGENCE (OPTKING) MAX_FORCE_G_CONVERGENCE (OPTKING) MAX_MOGRAD_CONVERGENCE (OMP2) (OMP3) max_nequivalent() LibmintsMolecule method MAX_NUM_VECS (DETCI) MAXITER (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CEPA) (CIS) (DCFT) (DETCI) (LMP2) (MCSCF) (PSIMRCC) (SAPT) (SCF) memory MEMORY (ADC) (LMP2) method alias adding new MIXED (DETCI) MIXED4 (DETCI) Mk-MRCC MKL_NUM_THREADS MO_MAXITER (OMP2) (OMP3) MO_READ (MCSCF) (OMP2) (OMP3) MO_RELAX (DCFT) MO_STEP_MAX (OMP2) (OMP3) MO_WRITE (OMP2) (OMP3) MODE (TRANSQT) MODULE (CPHF) molden() in module driver MOLDEN_FILE (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) (DFMP2) (LMP2) (MP2) (OMP2) (OMP3) MP2_SCALE_OS (CEPA) MP2_SCALE_SS (CEPA) MP2_SS_SCALE (CCENERGY) (DFMP2) (LMP2) (MP2) (OMP2) (OMP3) MP2_TYPE (MP2) MP2CORRELATIONENERGY MP2R12A (TRANSQT) MP2TOTALENERGY MP3CORRELATIONENERGY MP3L_ENERGY (OMP3) MP3TOTALENERGY MPN (DETCI) MPN_ORDER_SAVE (DETCI) MPN_SCHMIDT (DETCI) MPN_WIGNER (DETCI) MPnCORRELATIONENERGY MPnTOTALENERGY MRCC MRCC_LEVEL (MRCC) MRCC_METHOD (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 (OMP2) (OMP3) (SAPT) NAT_ORBS_T2 (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 (LMP2) 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_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_TOLERANCE (SAPT) OEI_A_FILE (TRANSQT) OEI_B_FILE (TRANSQT) OEI_FILE (TRANSQT) OEProp theory oeprop() in module util OFFDIAGONAL_CCSD_T (PSIMRCC) OMEGA (CCRESPONSE) (CCSORT) (RESPONSE) OMEGA_ERF (MINTS) OMP2 setting keywords theory OMP2_ORBS_PRINT (OMP2) OMP3 setting keywords theory OMP3_ORBS_PRINT (OMP3) OMP_N_THREAD (CPHF) OMP_NESTED, [1] OMP_NUM_THREADS, [1], [2], [3], [4] ONE-ELECTRONENERGY ONEPDM (CCDENSITY) ONEPDM_GRID_CUTOFF (CCDENSITY) ONEPDM_GRID_DUMP (CCDENSITY) ONEPDM_GRID_STEPSIZE (CCDENSITY) ONEPOT_GRID_READ (SCF)

OPDM (DETCI) (MP2) OPDM_AVG (DETCI) OPDM_IN_FILE (TRANSQT) OPDM_KE (DETCI) OPDM_OUT_FILE (TRANSQT) OPDM_PRINT (DETCI) OPDM_RELAX (CCDENSITY) (MP2) opt() see optimize() OPT_METHOD (OMP2) (OMP3) OPT_TYPE (OPTKING) optimization see geometry optimization optimize() setting keywords optimize() in module driver OptionsState class in optproc OptionState class in optproc optproc module Orbital-Optimized Methods theory Orbital-Optimized Methods, OMP2 Orbital-Optimized Methods, OMP3 orientation_fixed() LibmintsMolecule method ORTH_TYPE (OMP2) (OMP3) output SAPT cbs() database() geometry optimization

P

P (THERMO) PAIR_ENERGIES_PRINT (CCENERGY) PARALLEL (SCF) parallel operation parse_arbitrary_order() in module driver parse_cotton_irreps() in module driver parse_multiline_array() in module input PATH, [1], [2], [3] 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) physconst module physical constants PITZER (TRANSQT) point_group() LibmintsMolecule method POINTS (FINDIF) POLE_MAXITER (ADC) populateExtern() Diffuse method QMMM method PR (ADC) PRECONDITIONER (DETCI) prerequisites PRESORT_FILE (TRANSQT) PRINT (CPHF) (GLOBALS) (SAPT) PRINT_BASIS (SCF) print_basis_families() in module 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_SORTED_OE_INTS (TRANSQT) PRINT_SORTED_TE_INTS (TRANSQT) print_stderr() in module text print_stdout() in module text PRINT_TE_INTEGRALS (TRANSQT) PRINT_TEI (TRANSQT2) proc module

process_basis_block() in module input process_basis_file() in module input process_external_command() in module input process_extract_command() in module input process_filename() in module input PROCESS_GRID (SCF) process_input() in module input process_memory_command() in module input process_molecule_command() in module input process_multiline_arrays() in module input process_option() in module input process_print_command() in module input process_pubchem_command() in module input process_set_command() in module input process_set_commands() in module input process_word_quotes() in module input procutil module 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) (RESPONSE) 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 psi4rc PSI_SCRATCH, [1], [2] PsiException psiexceptions module PsiMod.get_global_option() (built-in function) PsiMod.get_local_option() (built-in function) PsiMod.get_option() (built-in function) PsiMod.has_global_option_changed() (built-in function) PsiMod.has_local_option_changed() (built-in function) PsiMod.has_option_changed() (built-in function) PsiMod.revoke_global_option_changed() (built-in function) PsiMod.revoke_local_option_changed() (built-in function) PsiMod.set_global_option() (built-in function) PsiMod.set_local_option() (built-in function) PSIMRCC (TRANSQT) psioh psirc PT_ENERGY (PSIMRCC) PubChem pubchem module PubChemObj class in pubchem PUREAM (GLOBALS) 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 QMMM class in qmmm qmmm module QRHF (TRANSQT) query_yes_no() in module qcdb.psiutil quotify() in module input

R

r() CoordEntry static method R4S (DETCI) R_CONVERGENCE (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CEPA) (CIS) (DCFT) (DETCI) (LMP2) (OMP2) (OMP3) (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) (CIS) (DETCI) (LMP2) (MCSCF) (MP2) (RESPONSE) (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 (OMP2) (OMP3) ROOTS_PER_IRREP (ADC) (CCDENSITY) (CCEOM) (CCLAMBDA) (CIS) 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 rset() NumberValue method VariableValue method run_adc() in module proc run_bccd() in module proc run_bccd_t() in module proc run_cc_gradient() in module proc run_cc_property() in module proc run_ccenergy() in module proc run_cepa() 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_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_libfock() in module proc run_mcscf() in module proc run_mp2() in module proc run_mp2_5() in module aliases 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_mrcc() in module proc run_omp2() in module proc run_omp2_gradient() in module proc run_omp3() 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_basisname() in module basislist 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)ENERGY SAPTSAPT2+3ENERGY SAPTSAPT2+ENERGY SAPTSAPT2ENERGY save() Table method SAVE_JK (SCF) save_string_for_psi4() Molecule method save_string_xyz() LibmintsMolecule 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 (LMP2) SCS (LMP2) (MP2) SCS_CCSD (CCENERGY) SCS_CEPA (CEPA) SCS_MP2 (CCENERGY) SCS_N (LMP2) (MP2) SCS_TYPE (OMP2) (OMP3) SCSN_MP2 (CCENERGY) SEKINO (CCLAMBDA) (CCRESPONSE) SEM_MAXITER (ADC) SEMICANONICAL (CCENERGY) (CCEOM) (CCSORT) (CCTRIPLES) (TRANSQT2) 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_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_memory() in module util set_molecular_charge() LibmintsMolecule method set_multiplicity() LibmintsMolecule method set_name() LibmintsMolecule method set_num_threads() in module util set_point_group() LibmintsMolecule method set_units() LibmintsMolecule method set_variable() LibmintsMolecule method setting keywords C-side keywords cbs() keywords cp() keywords database() keywords diatomic_anharmonicity() keywords energy() keywords molecule keywords optimize() keywords property() SF_RESTRICT (DETCI) sherrillgroup_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_SCALE (OMP2) (OMP3) SOS_SCALE2 (OMP2) (OMP3) SOS_TYPE (OMP2) (OMP3) 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) STEP_TYPE (OPTKING) sub() in module qcdb.vecutil success() in module 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 text TAU_SQUARED (DCFT) tblhead() in module wrappers TDHF_MEM_SAFETY_FACTOR (CPHF) TDM (DETCI) TDM_PRINT (DETCI) TDM_WRITE (DETCI) TEST_B (OPTKING) test_ccl_functional() in module functional TEST_DERIVATIVE_B (OPTKING) text module theory ADC CC CEPA CI Coupled-Pair Methods DF-MP2 DFT 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 (OMP3) 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) TURN_ON_ACTV (MCSCF) TWO-ELECTRONENERGY type() CartesianEntry method NumberValue method VariableValue method ZMatrixEntry method

U

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

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

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)

W

WABEI_LOWDISK (CCHBAR) WFN (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CCTRIPLES) (CIS) (CLAG) (DETCI) (GLOBALS) (LMP2) (MP2) (SCF) (TRANSQT) (TRANSQT2)

WFN_SYM (MCSCF) (PSIMRCC) wrappers module

X

x() LibmintsMolecule method XI (CCDENSITY)

XI_CONNECT (CCDENSITY) xyz() LibmintsMolecule method

Y

y() LibmintsMolecule method

Z

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

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