Index

Symbols | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z

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