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_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] activate() (in module molutil) ACTIVE (DETCI) (PSIMRCC) ADC theory ADD_AUXILIARY_BONDS (OPTKING) 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) ANALYZE (CCENERGY) (CCRESPONSE) AO_BASIS (CCDENSITY) (CCENERGY) (CCLAMBDA) (CCSORT) (DCFT) (PLUGIN_CCSORT), [1] (TRANSQT) (TRANSQT2) arbitrary-order coupled-cluster theory CI arbitrary-order perturbation theory CI architectures auto_fragments() (in module wrappers) AVG_STATES (DETCI) AVG_WEIGHTS (DETCI)

B

B_RAS3_MAX (DETCI) BAKERJCC93 (module), [1] BAKERJCC96 (module), [1] banner() (in module text) BASIC (module), [1] BASIS (DFMP2) (MINTS) (QCSCF), [1] (SAPT) (SCF) basis set adding new auxiliary available by element available by family extrapolation multiple within molecule specification BB_M_FILE (TRANSQT) BBB(T)CORRECTIONENERGY BENCH (GLOBALS) BENDAZZOLI (DETCI) BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) BRUECKNERCONVERGED build_b3_x_functional() (in module functional) build_b3lyp5_superfunctional() (in module functional) build_b3lyp5d_superfunctional() (in module functional) build_b3lyp_superfunctional() (in module functional) build_b3lypd_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_b97d_superfunctional() (in module functional) build_blyp_superfunctional() (in module functional) build_blypd_superfunctional() (in module functional) build_bp86_superfunctional() (in module functional) build_bp86d_superfunctional() (in module functional) build_ft97_superfunctional() (in module functional) build_functional() (in module functional) build_hcth120_superfunctional() (in module functional) build_hcth147_superfunctional() (in module functional) build_hcth407_superfunctional() (in module functional) build_hcth_superfunctional() (in module functional) build_m05_2x_superfunctional() (in module functional)

build_m05_superfunctional() (in module functional) build_pbe0_superfunctional() (in module functional) build_pbe_superfunctional() (in module functional) build_pbe_x_functional() (in module functional) build_pbed_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_s_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_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 CACHELEV (PLUGIN_MP2), [1] (PLUGIN_TEST_MATRIX), [1] CACHELEVEL (ADC) (CCDENSITY) (CCENERGY) (CCEOM) (CCHBAR) (CCLAMBDA) (CCRESPONSE) (CCSORT) (DCFT) (MP2) (OMP2) (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) CAS_FILES_WRITE (CLAG) cbs() extrapolation schemes output setting keywords theory, [1] CBSCORRELATIONENERGY CBSREFERENCEENERGY CBSTOTALENERGY CC theory CC (DETCI) CC, coupled cluster CC2CORRELATIONENERGY CC2TOTALENERGY CC3_FOLLOW_ROOT (CCEOM) CC3CORRELATIONENERGY CC3TOTALENERGY 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) 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 CCROOTnTOTALENERGY CCSD(T)CORRELATIONENERGY CCSD(T)TOTALENERGY CCSDCORRELATIONENERGY CCSDTOTALENERGY CCTOTALENERGY charge molecule CHECK_C_ORTHONORM (TRANSQT) 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) (PLUGIN_FOCK), [1] CIS_AMPLITUDE_CUTOFF (CPHF) (PLUGIN_FOCK), [1] CIS_DOPDM_STATES (CPHF) (PLUGIN_FOCK), [1] CIS_MEM_SAFETY_FACTOR (CPHF) (PLUGIN_FOCK), [1] CIS_NO_STATES (CPHF) (PLUGIN_FOCK), [1] CIS_OPDM_STATES (CPHF) (PLUGIN_FOCK), [1] CIS_TOPDM_STATES (CPHF) (PLUGIN_FOCK), [1] CISDCORRELATIONENERGY CISDTCORRELATIONENERGY CISDTOTALENERGY CISDTQCORRELATIONENERGY CISDTQTOTALENERGY CISDTTOTALENERGY CISTATE-AVERAGEDCORRELATIONENERGY CISTATE-AVERAGEDTOTALENERGY CITOTALENERGY COLLAPSE_SIZE (DETCI) COLLAPSE_WITH_LAST (CCEOM) compare_integers() (in module util) compare_matrices() (in module util) compare_strings() (in module util) compare_values() (in module util) compare_vectors() (in module util) compilers complete_basis_set() see cbs() complete_basis_set() (in module wrappers) COMPLEX_TOLERANCE (CCEOM) CONSECUTIVE_BACKSTEPS (OPTKING) contact convert() (in module wrappers) 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_REFERENCE (PSIMRCC) CORR_WFN (PSIMRCC) 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) (PLUGIN_FOCK), [1] CPHF_TASKS (CPHF) (PLUGIN_FOCK), [1] CURRENTCORRELATIONENERGY CURRENTENERGY CURRENTREFERENCEENERGY CUTOFF (OMP2) (PLUGIN_DFADC), [1]

D

D_CONVERGENCE (MCSCF) (SAPT) (SCF) DAMPING_CONVERGENCE (SCF) DAMPING_PERCENTAGE (DCFT) (PSIMRCC) (SCF) database() adding new available output setting keywords database() (in module wrappers) db() see database() db_nameDATABASEMEANABSOLUTEDEVIATION db_nameDATABASEMEANSIGNEDDEVIATION db_nameDATABASEROOT-MEAN-SQUARESIGNEDDEVIATION DEBUG (CPHF) (GLOBALS) (JK), [1] (PLUGIN_FOCK), [1] (PLUGIN_OMEGA), [1] (SOLVER), [1] 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) DF-MP2 theory DF-MP2CORRELATIONENERGY DF-MP2TOTALENERGY DF_BASIS_ELST (SAPT) DF_BASIS_MP2 (DFMP2) (LMP2) DF_BASIS_SAPT (SAPT) DF_BASIS_SCF (CPHF) (QCSCF), [1] (SCF) DF_FITTING_CONDITION (SCF) DF_INTS_IO (DFMP2) (SCF) DF_INTS_NUM_THREADS (DFMP2) (SCF) DF_LMP2 (LMP2) DFMP2_MEM_FACTOR (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_FUNCTIONAL (PLUGIN_OMEGA), [1] (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) DFTFUNCTIONALENERGY DFTFUNCTIONALTOTALENERGY DFTTOTALENERGY DIAG_METHOD (CIS) (DETCI) DIAGONAL_CCSD_T (PSIMRCC) DIAGONALIZE_HEFF (PSIMRCC) Diffuse (class in qmmm) DIIS (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) (LMP2) (MCSCF) (SCF) DIIS_FREQ (DETCI) DIIS_MAX_VECS (DCFT) (DETCI) (LMP2) (MCSCF) (OMP2) (PSIMRCC) (SCF) DIIS_MIN_VECS (DCFT) (DETCI) (SCF) DIIS_START (PSIMRCC) (SCF) DIIS_START_CONVERGENCE (DCFT) DIIS_START_ITER (DETCI) (LMP2) DIM_RITZ (PLUGIN_DFADC), [1] DIPMOM (DETCI) DISP_SIZE (FINDIF) DISPERSIONCORRECTIONENERGY DISTANT_PAIR_CUTOFF (LMP2) DISTRIBUTED_MATRIX (SCF) DO_ALL_TEI (TRANSQT) DO_PR (PLUGIN_DFADC), [1] DO_RESIDUAL (PLUGIN_DFADC), [1] DO_SCS (OMP2) DO_SINGLETS (CPHF) (PLUGIN_FOCK), [1] DO_SOS (OMP2) DO_TEI (PLUGIN_AOINTEGRALS), [1] (PLUGIN_SOINTEGRALS), [1] DO_THIRD_ORDER (SAPT) DO_TRIPLETS (CPHF) (PLUGIN_FOCK), [1] DOCC (GLOBALS) (MCSCF) DOMAIN_PRINT (CIS) DOMAIN_PRINT_EXIT (LMP2) DOMAINS (CIS) driver (module) drop_duplicates() (in module procutil) dynamic_variable_bind() (in module molutil)

E

E_CONVERGENCE (CCEOM) (DETCI) (LMP2) (MCSCF) (MRCC) (OMP2) (PSIMRCC) (SAPT) (SCF) energy() setting keywords energy() (in module driver) environment variable MKL_NUM_THREADS, [1] OMP_NESTED, [1], [2] OMP_NUM_THREADS, [1], [2], [3], [4], [5] PATH, [1], [2] PSI_SCRATCH, [1] PYTHONPATH, [1] EOM_GUESS (CCEOM) EOM_REFERENCE (CCEOM) (CCHBAR) (CCSORT) EX_ALLOW (DETCI)

EX_LEVEL (DETCI) EXCITATION_RANGE (CCEOM) EXPLICIT_HAMILTONIAN (CPHF) (PLUGIN_FOCK), [1] EXTERN (SCF) extract_cluster_indexing() (in module molutil) extract_clusters() (in module molutil) extrapolation schemes

F

FAVG (MCSCF) FAVG_CCSD_T (PSIMRCC) FAVG_START (MCSCF) FCI (DETCI) FCI_STRINGS (DETCI) FCICORRELATIONENERGY FCITOTALENERGY FILTER_GUESS (DETCI) FILTER_GUESS_DET1 (DETCI) FILTER_GUESS_DET2 (DETCI) FILTER_GUESS_SIGN (DETCI) FILTER_ZERO_DET (DETCI) FINAL_GEOM_WRITE (OPTKING) FIRST_TMP_FILE (TRANSQT) fitGeneral() (Diffuse method) fitScf() (Diffuse method) FITTING_ALGORITHM (CPHF) (JK), [1] FITTING_CONDITION (CPHF) (JK), [1] FLEXIBLE_G_CONVERGENCE (OPTKING) FOCK_TOLERANCE (LMP2) FOLLOW (STABILITY) FOLLOW_ROOT (CLAG) (DETCI) (MCSCF) (PSIMRCC) FOLLOW_VECTOR (DETCI) FORCE_RESTART (CCENERGY) FORCE_TWOCON (MCSCF) 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_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) FULL_HESS_EVERY (OPTKING) FULL_MATRIX (CCEOM) functional (module) functional_list() (in module functional) 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) get_memory() (in module util) get_num_threads() (in module util) get_psifile() (in module procutil)

getCartesian() (PubChemObj method) getMoleculeString() (PubChemObj method) getPubChemResults() (in module pubchem) getSDF() (PubChemObj method) getXYZFile() (PubChemObj method) 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 HBC6 (module), [1] HD_AVG (DETCI) HD_OTF (DETCI) HEFF4 (PSIMRCC) HEFF_PRINT (PSIMRCC)

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

I

ICORE (DETCI) IGNORE_TAU (DCFT) input (module) 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) ip_fitting() (in module frac) IRC geometry optimization IRC_DIRECTION (OPTKING) IRC_STEP_SIZE (OPTKING) IRC_STOP (OPTKING) 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 energy(), setting molecule, setting optimize(), setting property(), setting kwargs_lower() (in module procutil)

L

LAG_IN_FILE (TRANSQT) LAGRAN_DOUBLE (TRANSQT) LAGRAN_HALVE (TRANSQT) LAMBDA_MAXITER (DCFT) LCC2(+LMP2)TOTALENERGY LCCSD(+LMP2)TOTALENERGY LEVEL_SHIFT (MCSCF) (OMP2) LINEAR (CCRESPONSE) LOCAL (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CCSORT) (CIS) LOCAL_AMPS_PRINT_CUTOFF (CIS) LOCAL_CORE_CUTOFF (CCSORT) LOCAL_CPHF_CUTOFF (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) MAT_NUM_COLUMN_PRINT (GLOBALS) MATRIX_SIZE (PLUGIN_TEST_MATRIX), [1] MAX_BUCKETS (TRANSQT) MAX_DISP_G_CONVERGENCE (OPTKING) MAX_ENERGY_G_CONVERGENCE (OPTKING) MAX_FORCE_G_CONVERGENCE (OPTKING) MAX_MOGRAD_CONVERGENCE (OMP2) MAX_NUM_VECS (DETCI) MAXITER (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CIS) (DCFT) (DETCI) (LMP2) (MCSCF) (PSIMRCC) (SAPT) (SCF) memory MEMORY (ADC) (LMP2) (PLUGIN_DFADC), [1] (PLUGIN_MP2), [1] (PLUGIN_TEST_MATRIX), [1] method alias adding new MIXED (DETCI) MIXED4 (DETCI) Mk-MRCC MKL_NUM_THREADS MO_MAXITER (OMP2) MO_READ (MCSCF) (OMP2) MO_RELAX (DCFT) MO_STEP_MAX (OMP2) MO_WRITE (OMP2) MODE (TRANSQT) MODULE (CPHF) (PLUGIN_FOCK), [1] molden() (in module driver) molecule PubChem charge multiple fragments multiple in input file multiplicity no_reorient setting keywords specification symmetry units molutil (module) MOM_OCC (SCF) MOM_START (SCF) MOM_VIR (SCF)

MOORDER (TRANSQT) 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) MP2_SS_SCALE (CCENERGY) (DFMP2) (LMP2) (MP2) (OMP2) MP2CORRELATIONENERGY MP2R12A (TRANSQT) MP2TOTALENERGY MP3CORRELATIONENERGY 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) multiplicity molecule multireference

N

n_body() (in module wrappers) name() (PubChemObj method) NAT_ORBS (OMP2) (SAPT) NAT_ORBS_T2 (SAPT) NAT_ORBS_WRITE (DETCI) NAT_ORBS_WRITE_ROOT (DETCI) NBC10 (module), [1] NEGLECT_DISTANT_PAIR (LMP2) new_get_attr() (in module molutil) new_set_attr() (in module molutil) NEW_TRIPLES (CCENERGY) (CCEOM) NEWTON_CONV (PLUGIN_DFADC), [1] NEWTON_CONVERGENCE (ADC) NHTBH (module), [1] NO_DFILE (DETCI)

no_reorient molecule NO_RESPONSE (SAPT) NO_SINGLES (PSIMRCC) NORM_TOL (PLUGIN_DFADC), [1] NORM_TOLERANCE (ADC) 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)

O

OCC_TOLERANCE (SAPT) OEI_A_FILE (TRANSQT) OEI_B_FILE (TRANSQT) OEI_FILE (TRANSQT) OFFDIAGONAL_CCSD_T (PSIMRCC) OMEGA (CCRESPONSE) (CCSORT) (RESPONSE) OMEGA_BRACKET_ALPHA (PLUGIN_OMEGA), [1] OMEGA_CONVERGE (PLUGIN_OMEGA), [1] OMEGA_GUESS (PLUGIN_OMEGA), [1] OMEGA_GUESS_A (PLUGIN_OMEGA), [1] OMEGA_GUESS_B (PLUGIN_OMEGA), [1] OMEGA_GUESS_INTERPOLATE (PLUGIN_OMEGA), [1] OMEGA_MAXITER (PLUGIN_OMEGA), [1] OMEGA_PROCEDURE (PLUGIN_OMEGA), [1] OMEGA_ROOT_ALGORITHM (PLUGIN_OMEGA), [1] OMP2_ORBS_PRINT (OMP2) OMP_N_THREAD (CPHF) (JK), [1] OMP_NESTED, [1]

OMP_NUM_THREADS, [1], [2], [3], [4] ONE-ELECTRONENERGY ONEPDM (CCDENSITY) 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) OPT_TYPE (OPTKING) optimization see geometry optimization optimize() setting keywords optimize() (in module driver) ORTH_TYPE (OMP2) output SAPT cbs() database() geometry optimization

P

PAIR_ENERGIES_PRINT (CCENERGY) PARALLEL (SCF) parallel operation parse_arbitrary_order() (in module driver) parse_cotton_irreps() (in module driver) PATH, [1] PERTURB_CBS (PSIMRCC) PERTURB_CBS_COUPLING (PSIMRCC) PERTURB_H (SCF) PERTURB_MAGNITUDE (DETCI) (SCF) PERTURB_WITH (SCF) physconst (module) physical constants PITZER (TRANSQT) plugin plugin_aointegrals plugin_backtrans plugin_ccsd_serial plugin_ccsort plugin_cepa plugin_dfadc plugin_libfock plugin_mointegrals plugin_mp2 plugin_omega plugin_rqchf plugin_sointegrals plugin_test_matrix plugin_testparse plugin_testparse.__init__ (module) plugins available POINTS (FINDIF) POLE_MAX (PLUGIN_DFADC), [1] POLE_MAXITER (ADC) populateExtern() (Diffuse method) (QMMM method) PR (ADC) PRECONDITIONER (DETCI) PRESORT_FILE (TRANSQT) PRINT (CPHF) (GLOBALS) (JK), [1] (PLUGIN_AOINTEGRALS), [1] (PLUGIN_BACKTRANS), [1] (PLUGIN_CCSORT), [1] (PLUGIN_DFADC), [1] (PLUGIN_FOCK), [1] (PLUGIN_MOINTEGRALS), [1] (PLUGIN_MP2), [1] (PLUGIN_OMEGA), [1] (PLUGIN_SOINTEGRALS), [1] (PLUGIN_TEST_MATRIX), [1] (QCSCF), [1] (SAPT) (SOLVER), [1] PRINT_LVL (TRANSQT) PRINT_MOS (TRANSQT) PRINT_OE_INTEGRALS (TRANSQT) 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_GRID (SCF) process_input() (in module input) procutil (module) prop() see property() PROP_ALL (CCDENSITY) (CCLAMBDA) PROP_ROOT (CCDENSITY) (CCEOM) (CCLAMBDA) PROP_SYM (CCDENSITY) (CCEOM) (CCLAMBDA) PROPERTIES (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 PSI_SCRATCH PsiException psiexceptions (module) PSIMRCC (TRANSQT) psirc PT_ENERGY (PSIMRCC) PubChem pubchem (module) PubChemObj (class in pubchem) PUREAM (GLOBALS) PYTHONPATH

Q

QMMM (class in qmmm) qmmm (module)

QRHF (TRANSQT)

R

R4S (DETCI) R_CONVERGENCE (CCENERGY) (CCEOM) (CCLAMBDA) (CCRESPONSE) (CIS) (DCFT) (DETCI) (LMP2) (OMP2) (PSIMRCC) 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) (PLUGIN_DFADC), [1] (PLUGIN_MP2), [1] (RESPONSE) (SCF) (STABILITY) (TRANSQT) (TRANSQT2) REFERENCE_SYM (DETCI) REORDER (TRANSQT) REPL_OTF (DETCI) RESPONSE_ALGORITHM (DCFT) RESTART (CCENERGY) (CCLAMBDA) (CCRESPONSE) (DETCI) RESTART_EOM_CC3 (CCEOM) RESTRICTED_DOCC (DETCI) (PSIMRCC) (TRANSQT) RESTRICTED_UOCC (DETCI) (TRANSQT) RFO_FOLLOW_ROOT (OPTKING) RFO_ROOT (OPTKING) RGC10 (module), [1] RHF_TRIPLETS (CCEOM) RI_BASIS_ADC (PLUGIN_DFADC), [1] RI_BASIS_SCF (JK), [1] RMS_DISP_G_CONVERGENCE (OPTKING) RMS_FORCE_G_CONVERGENCE (OPTKING) RMS_MOGRAD_CONVERGENCE (OMP2) ROOTS_PER_IRREP (ADC) (CCDENSITY) (CCEOM) (CCLAMBDA) (CIS) ROTATE_MO_ANGLE (MCSCF) ROTATE_MO_IRREP (MCSCF) ROTATE_MO_P (MCSCF) ROTATE_MO_Q (MCSCF)

ROTATION_SCHEME (STABILITY) 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_dcft() (in module proc) run_dcft_gradient() (in module proc) run_detci() (in module proc) run_dfmp2() (in module proc) run_dft() (in module proc) run_dft_gradient() (in module proc) 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_mp2c() (in module proc) run_mrcc() (in module proc) run_omp2() (in module proc) run_plugin_omega() (in module aliases) run_property() (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)

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) 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) SCALE (STABILITY) scale() (Table method) SCF theory scf_helper() (in module proc) SCF_MAXITER (DCFT) SCF_MEM_SAFETY_FACTOR (SCF) SCF_TYPE (CPHF) (JK), [1] (SCF) scf_xtpl_helgaker_2() (in module wrappers) scf_xtpl_helgaker_3() (in module wrappers) SCFTOTALENERGY SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM) SCHWARZ_CUTOFF (CPHF) (JK), [1] scratch files SCREEN_INTS (LMP2) SCS (LMP2) (MP2) SCS_CCSD (CCENERGY)

SCS_MP2 (CCENERGY) SCS_N (LMP2) (MP2) SCSN_MP2 (CCENERGY) SEKINO (CCLAMBDA) (CCRESPONSE) SEM_MAX (PLUGIN_DFADC), [1] SEM_MAXITER (ADC) SEMICANONICAL (CCENERGY) (CCEOM) (CCSORT) (CCTRIPLES) (PLUGIN_CCSORT), [1] (TRANSQT2) set_memory() (in module util) set_num_threads() (in module util) setting keywords C-side keywords cbs() keywords cp() keywords database() keywords energy() keywords molecule keywords optimize() keywords property() SF_RESTRICT (DETCI) sherrillgroup_gold_standard() (in module aliases) 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), [1] SOLVER_EXACT_DIAGONAL (CPHF) SOLVER_MAX_SUBSPACE (CPHF) (SOLVER), [1] SOLVER_MAXITER (CPHF) (SOLVER), [1] SOLVER_MIN_SUBSPACE (CPHF) (SOLVER), [1] SOLVER_N_GUESS (CPHF) (SOLVER), [1] SOLVER_N_ROOT (CPHF) (SOLVER), [1] SOLVER_NORM (CPHF) (SOLVER), [1] SOLVER_PRECONDITION (CPHF) (SOLVER), [1] SOLVER_PRECONDITION_MAXITER (CPHF) SOLVER_PRECONDITION_STEPS (CPHF) SOLVER_QUANTITY (CPHF) SOLVER_TYPE (CPHF) SORTED_TEI_FILE (TRANSQT) SOS_SCALE (OMP2) SOS_SCALE2 (OMP2) 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) STEP_TYPE (OPTKING) success() (in module util) superfunctional_list() (in module functional) symmetry molecule

T

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) (PLUGIN_FOCK), [1] 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 CI DF-MP2 DFT SAPT SCF cbs(), [1]

threading TIKHONOW_MAX (PSIMRCC) TIKHONOW_OMEGA (DCFT) (PSIMRCC) TIKHONOW_TRIPLES (PSIMRCC) TILE_SIZE (PLUGIN_TEST_MATRIX), [1] TILE_SZ (SCF) TPDM (DCFT) (DETCI) TPDM_ADD_REF (TRANSQT) TPDM_FILE (TRANSQT) TPDM_PRINT (DETCI) transition state geometry optimization TRIPLES_ALGORITHM (PSIMRCC) TRIPLES_DIIS (PSIMRCC) TURN_ON_ACTV (MCSCF) TWO-ELECTRONENERGY

U

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

USE_SPIN_SYM (PSIMRCC) USE_SPIN_SYMMETRY (PSIMRCC) util (module)

V

VAL_EX_LEVEL (DETCI) validate_bracketed_basis() (in module wrappers) validate_scheme_args() (in module wrappers) ValidationError

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

XI (CCDENSITY)

XI_CONNECT (CCDENSITY)

Z

ZAPTnCORRELATIONENERGY ZAPTnTOTALENERGY

ZERO_INTERNAL_AMPS (PSIMRCC) ZETA (CCDENSITY) (CCLAMBDA)