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
-l <name>, --psidatadir <name>
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
-s <name>, --scratch <name>
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]
A24alt module, [1]
A_RAS3_MAX (DETCI)
AAA(T)CORRECTIONENERGY
AAB(T)CORRECTIONENERGY
Ab initio Polarization Propagator
ABB(T)CORRECTIONENERGY
ABCD (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
ACENES module, [1]
ACPFCORRELATIONENERGY
ACPFDIPOLEX
ACPFDIPOLEY
ACPFDIPOLEZ
ACPFQUADRUPOLEXX
ACPFQUADRUPOLEXY
ACPFQUADRUPOLEXZ
ACPFQUADRUPOLEYY
ACPFQUADRUPOLEYZ
ACPFQUADRUPOLEZZ
ACPFTOTALENERGY
activate() in module molutil
activate_all_fragments() LibmintsMolecule method
ACTIVE (GLOBALS)
ACTIVE_NAT_ORBS (FNOCC)
ADC
theory
add() BasisSet method
in module qcdb.vecutil
add_atom() LibmintsMolecule method
ADD_AUXILIARY_BONDS (OPTKING)
add_dualfit() BasisFamily method
add_jfit() BasisFamily method
add_jfit_default() BasisFamily method
add_jkfit() BasisFamily method
add_jkfit_default() BasisFamily method
add_ReactionDatum() WrappedDatabase method
add_rifit() BasisFamily method
add_rifit_default() BasisFamily method
add_sampled_Subset() Database method
add_Subset() Database method
WrappedDatabase method
add_Subset_union() Database method
adding new
EFP
basis set
database()
method alias
AEL (CCDENSITY)
AIO_CPHF (SAPT)
AIO_DF_INTS (SAPT)
ALGORITHM (DCFT)
all_casings() in module qcdb.psiutil
am() ShellInfo method
AMCHAR() ShellInfo method
amchar() ShellInfo method
ANALYZE (CCENERGY)
(CCRESPONSE)
analyze_d() SymmetryOperation method
analyze_modelchems() Database method
anharmonicity()
setting keywords
anharmonicity() in module diatomic
AO_BASIS (CCDENSITY)
(CCENERGY)
(CCLAMBDA)
(CCSORT)
(CCTRANSORT)
(DCFT)
(TRANSQT2)
ao_to_shell() BasisSet method
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_present_in_geom() in module qcdb.libmintsmolecule
atom_to_unique() LibmintsMolecule method
atom_to_unique_offset() LibmintsMolecule method
atomic_basis_set() BasisSet method
auto_fragments() in module wrapper_autofrag
Molecule method
AUXILIARY_BOND_FACTOR (OPTKING)
available_modelchems() WrappedDatabase method
available_projects() Database method
average_errors() in module qcdb.dbwrap
AVG_STATES (DETCI)
AVG_WEIGHTS (DETCI)

B

B_RAS3_MAX (DETCI)
backtransform() in module qcdb.cfour
BAKERJCC93 module, [1]
BAKERJCC96 module, [1]
balanced_error() in module qcdb.dbwrap
bars() in module qcdb.mpl
BASIC module, [1]
BASIS (DFMP2)
(MINTS)
(SAPT)
(SCF)
basis set
adding new
auxiliary
available by element
available by family, [1]
default auxiliary
extrapolation
multiple within molecule
BASIS_GUESS (SCF)
BasisFamily class in qcdb.basislist
BasisSet class in qcdb.libmintsbasisset
class in qcdb.modelchems
basisset() CoordEntry method
BasisSetFileNotFound
BasisSetNotDefined
BasisSetNotFound
basissets() CoordEntry method
BBB(T)CORRECTIONENERGY
BCCD_MAXITER (CCENERGY)
begin_latex_document() in module qcdb.textables
BENCH (GLOBALS)
BENCH12 module, [1]
benchmark() WrappedDatabase method
BENDAZZOLI (DETCI)
BFS() in module molutil
Molecule method
bit() SymmetryOperation method
bits() CharacterTable method
PointGroup method
bits_to_basic_name() PointGroup static method
bits_to_full_name() PointGroup static method
bond_profile() in module qcdb.parker
Molecule method
BRUECKNER_MAXITER (FNOCC)
BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY)
BRUECKNERCONVERGED
BSSE_METHOD (LIBFRAG)
bugs
build() BasisSet static method

C

c2_x() SymmetryOperation method
SymRep method
c2_y() SymmetryOperation method
SymRep method
c2_z() SymmetryOperation method
SymRep method
CACHELEVEL (ADC)
(CCDENSITY)
(CCENERGY)
(CCEOM)
(CCHBAR)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
(CCTRANSORT)
(DCFT)
(OCC)
(TRANSQT2)
CACHETYPE (CCENERGY)
(CCEOM)
CALC_S_SQUARED (DETCI)
CANONICALIZE_ACTIVE_FAVG (MCSCF)
CANONICALIZE_INACTIVE_FAVG (MCSCF)
CAP_METHOD (LIBFRAG)
CART_HESS_READ (OPTKING)
CartesianEntry class in qcdb.libmintscoordentry
cbs()
extrapolation schemes
output
setting keywords
theory
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 (DFOCC)
(OCC)
CC_DIIS_MIN_VECS (DFOCC)
(OCC)
CC_EX_LEVEL (DETCI)
CC_FIX_EXTERNAL (DETCI)
CC_FIX_EXTERNAL_MIN (DETCI)
CC_LAMBDA (DFOCC)
CC_MACRO (DETCI)
CC_MAXITER (DFOCC)
(OCC)
CC_MIXED (DETCI)
CC_NUM_THREADS (CCENERGY)
(CCEOM)
(CCTRIPLES)
(PSIMRCC)
CC_OS_SCALE (CCENERGY)
CC_RAS34_MAX (DETCI)
CC_RAS3_MAX (DETCI)
CC_RAS4_MAX (DETCI)
CC_SCALE_OS (FNOCC)
CC_SCALE_SS (FNOCC)
CC_SS_SCALE (CCENERGY)
CC_TIMINGS (FNOCC)
CC_TYPE (GLOBALS)
CC_UPDATE_EPS (DETCI)
CC_VAL_EX_LEVEL (DETCI)
CC_VARIATIONAL (DETCI)
CC_VECS_READ (DETCI)
CC_VECS_WRITE (DETCI)
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() ShellInfo method
center_of_charge() Molecule method
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)
Cfour
CFOUR_ABCDTYPE (CFOUR)
CFOUR_ACTIVE_ORBI (CFOUR)
CFOUR_ANH_ALGORITHM (CFOUR)
CFOUR_ANH_DERIVATIVES (CFOUR)
CFOUR_ANH_STEPSIZE (CFOUR)
CFOUR_ANH_SYMMETRY (CFOUR)
CFOUR_ANHARMONIC (CFOUR)
CFOUR_AO_LADDERS (CFOUR)
CFOUR_AV_SCF (CFOUR)
CFOUR_BASIS (CFOUR)
CFOUR_BRUCK_CONV (CFOUR)
CFOUR_BRUECKNER (CFOUR)
CFOUR_CACHE_RECS (CFOUR)
CFOUR_CALC_LEVEL (CFOUR)
CFOUR_CC_CONV (CFOUR)
CFOUR_CC_EXPORDER (CFOUR)
CFOUR_CC_EXTRAPOLATION (CFOUR)
CFOUR_CC_MAXCYC (CFOUR)
CFOUR_CC_PROGRAM (CFOUR)
CFOUR_CHARGE (CFOUR)
CFOUR_CIS_CONV (CFOUR)
CFOUR_CONTINUUM (CFOUR)
CFOUR_CONTRACTION (CFOUR)
CFOUR_CONVERGENCE (CFOUR)
CFOUR_COORDINATES (CFOUR)
CFOUR_CORE_ORBITALS (CFOUR)
CFOUR_CPHF_CONVER (CFOUR)
CFOUR_CPHF_MAXCYC (CFOUR)
CFOUR_CURVILINEAR (CFOUR)
CFOUR_DBOC (CFOUR)
CFOUR_DCT (CFOUR)
CFOUR_DERIV_LEVEL (CFOUR)
CFOUR_DIFF_TYPE (CFOUR)
CFOUR_DROPMO (CFOUR)
CFOUR_ECP (CFOUR)
CFOUR_EIGENVECTOR (CFOUR)
CFOUR_EL_ANHARM (CFOUR)
CFOUR_EOM_NONIT (CFOUR)
CFOUR_ESTATE_CONV (CFOUR)
CFOUR_ESTATE_MAXCYC (CFOUR)
CFOUR_ESTATE_PROP (CFOUR)
CFOUR_ESTATE_SYM (CFOUR)
CFOUR_ESTATE_TRANS (CFOUR)
CFOUR_EVAL_HESS (CFOUR)
CFOUR_EXCITATION (CFOUR)
CFOUR_EXCITE (CFOUR)
CFOUR_FC_FIELD (CFOUR)
CFOUR_FD_CALCTYPE (CFOUR)
CFOUR_FD_IRREPS (CFOUR)
CFOUR_FD_PROJECT (CFOUR)
CFOUR_FD_STEPSIZE (CFOUR)
CFOUR_FD_USEGROUP (CFOUR)
CFOUR_FILE_RECSIZ (CFOUR)
CFOUR_FILE_STRIPE (CFOUR)
CFOUR_FINITE_PERTURBATION (CFOUR)
CFOUR_FOCK (CFOUR)
CFOUR_FREQ_ALGORITHM (CFOUR)
CFOUR_FROZEN_CORE (CFOUR)
CFOUR_FROZEN_VIRT (CFOUR)
CFOUR_GAMMA_ABCD (CFOUR)
CFOUR_GENBAS_1 (CFOUR)
CFOUR_GENBAS_2 (CFOUR)
CFOUR_GENBAS_3 (CFOUR)
CFOUR_GENBAS_4 (CFOUR)
CFOUR_GEO_CONV (CFOUR)
CFOUR_GEO_MAXCYC (CFOUR)
CFOUR_GEO_MAXSTEP (CFOUR)
CFOUR_GEO_METHOD (CFOUR)
CFOUR_GIAO (CFOUR)
cfour_gradient_list() in module qcdb.cfour
CFOUR_GRID (CFOUR)
CFOUR_GUESS (CFOUR)
CFOUR_HBAR (CFOUR)
CFOUR_HFSTABILITY (CFOUR)
CFOUR_INCORE (CFOUR)
CFOUR_INPUT_MRCC (CFOUR)
CFOUR_INTEGRALS (CFOUR)
CFOUR_JODA_PRINT (CFOUR)
CFOUR_LINEQ_CONV (CFOUR)
CFOUR_LINEQ_MAXCY (CFOUR)
CFOUR_LINEQ_TYPE (CFOUR)
cfour_list() in module qcdb.cfour
CFOUR_LOCK_ORBOCC (CFOUR)
CFOUR_MAXSTEP (CFOUR)
CFOUR_MEM_UNIT (CFOUR)
CFOUR_MEMORY_SIZE (CFOUR)
CFOUR_METHOD (CFOUR)
CFOUR_MRCC (CFOUR)
CFOUR_MULTIPLICITY (CFOUR)
CFOUR_NACOUPLING (CFOUR)
CFOUR_NEGEVAL (CFOUR)
CFOUR_NEWNORM (CFOUR)
CFOUR_NONHF (CFOUR)
CFOUR_NTOP_TAMP (CFOUR)
CFOUR_OCCUPATION (CFOUR)
CFOUR_OMP_NUM_THREADS (CFOUR)
CFOUR_OPEN-SHELL (CFOUR)
CFOUR_OPT_MAXCYC (CFOUR)
CFOUR_ORBITALS (CFOUR)
CFOUR_PERT_ORB (CFOUR)
CFOUR_POINTS (CFOUR)
CFOUR_PRINT (CFOUR)
CFOUR_PROP_INTEGRAL (CFOUR)
CFOUR_PROPS (CFOUR)
cfour_psivar_list() in module qcdb.cfour
CFOUR_QRHF_GENERAL (CFOUR)
CFOUR_QRHF_ORBITAL (CFOUR)
CFOUR_QRHFGUES (CFOUR)
CFOUR_RAMAN_INT (CFOUR)
CFOUR_RAMAN_ORB (CFOUR)
CFOUR_RDO (CFOUR)
CFOUR_REFERENCE (CFOUR)
CFOUR_RELATIVISTIC (CFOUR)
CFOUR_RELAX_DENS (CFOUR)
CFOUR_RES_RAMAN (CFOUR)
CFOUR_RESTART_CC (CFOUR)
CFOUR_ROT_EVEC (CFOUR)
CFOUR_SAVE_INTS (CFOUR)
CFOUR_SCALE_ON (CFOUR)
CFOUR_SCF_CONV (CFOUR)
CFOUR_SCF_DAMPING (CFOUR)
CFOUR_SCF_EXPORDER (CFOUR)
CFOUR_SCF_EXPSTART (CFOUR)
CFOUR_SCF_EXTRAPOLATION (CFOUR)
CFOUR_SCF_MAXCYC (CFOUR)
CFOUR_SD_FIELD (CFOUR)
CFOUR_SPHERICAL (CFOUR)
CFOUR_SPIN_FLIP (CFOUR)
CFOUR_SPIN_ORBIT (CFOUR)
CFOUR_SPIN_SCAL (CFOUR)
CFOUR_SPINROTATION (CFOUR)
CFOUR_SUBGROUP (CFOUR)
CFOUR_SYM_CHECK (CFOUR)
CFOUR_SYMMETRY (CFOUR)
CFOUR_T3_EXTRAPOL (CFOUR)
CFOUR_TAMP_SUM (CFOUR)
CFOUR_THERMOCHEMISTRY (CFOUR)
CFOUR_TRANS_INV (CFOUR)
CFOUR_TREAT_PERT (CFOUR)
CFOUR_UIJ_THRESHOLD (CFOUR)
CFOUR_UNITS (CFOUR)
CFOUR_UPDATE_HESSIAN (CFOUR)
CFOUR_VIBRATION (CFOUR)
CFOUR_VTRAN (CFOUR)
CFOUR_XFIELD (CFOUR)
CFOUR_XFORM_TOL (CFOUR)
CFOUR_YFIELD (CFOUR)
CFOUR_ZFIELD (CFOUR)
CFOURERRORCODE
char_table() PointGroup method
character() IrreducibleRepresentation method
CharacterTable class in qcdb.libmintspointgrp
charge
molecule
charge() CoordEntry method
LibmintsMolecule method
charge_specified() LibmintsMolecule method
CHOLESKY (DFOCC)
CHOLESKY_TOLERANCE (DFOCC)
(FNOCC)
(SCF)
CI
arbitrary-order coupled-cluster theory
arbitrary-order perturbation theory
basic-keywords
theory
CI_DIIS (MCSCF)
CI_FILE_START (DETCI)
CI_NUM_THREADS (DETCI)
CI_TYPE (GLOBALS)
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
Citation class in qcdb.modelchems
CITOTALENERGY
clear() LibmintsMolecule method
OrderedDict method
clear_basis_all_atoms() LibmintsMolecule method
clone() CartesianEntry method
LibmintsMolecule method
NumberValue method
VariableValue method
ZMatrixEntry method
coef() ShellInfo method
coefs() ShellInfo method
COLLAPSE_SIZE (DETCI)
COLLAPSE_WITH_LAST (CCEOM)
common_init() CharacterTable method
compare_integers() in module qcdb.psiutil
compare_matrices() in module qcdb.psiutil
compare_strings() in module qcdb.psiutil
compare_values() in module qcdb.psiutil
compilers
compiling
complete_basis_set()
see cbs()
complex() CharacterTable method
IrreducibleRepresentation method
COMPLEX_TOLERANCE (CCEOM)
composition_tile() in module qcdb.mpl
COMPUT_S2 (DFOCC)
compute() CartesianEntry method
NumberValue method
VariableValue method
ZMatrixEntry method
compute_atom_map() in module qcdb.libmintsmolecule
compute_errors() Reaction method
WrappedDatabase method
COMPUTE_MP4_TRIPLES (FNOCC)
compute_phi() BasisSet method
compute_statistics() Database method
WrappedDatabase method
COMPUTE_TRIPLES (FNOCC)
concatenate() BasisSet method
CONSECUTIVE_BACKSTEPS (OPTKING)
construct() qcdb.libmintsbasisset.BasisSet class method
constructor_basisset_center() BasisSet method
constructor_bits() CharacterTable method
PointGroup method
constructor_bits_origin() PointGroup method
constructor_order() SymRep method
constructor_order_degen_mulliken() IrreducibleRepresentation method
constructor_role_mol_shellmap() BasisSet method
constructor_schoenflies() CharacterTable method
PointGroup method
constructor_schoenflies_origin() PointGroup method
constructor_symmetryoperation() SymmetryOperation method
SymRep method
constructor_zero_ao_basis() BasisSet method
contact
contraction_normalization() ShellInfo method
conv_float2negexp() in module qcdb.options
convergence criteria
geometry optimization
CoordEntry class in qcdb.libmintscoordentry
CoordValue class in qcdb.libmintscoordentry
copy() OrderedDict method
ShellInfo method
CORE module, [1]
CORR_ANSATZ (PSIMRCC)
CORR_CCSD_T (PSIMRCC)
CORR_CHARGE (PSIMRCC)
CORR_MULTP (PSIMRCC)
CORR_WFN (PSIMRCC)
corresponding_aux_basis() InputFormat method
InputFormat2 method
corresponding_basis() in module qcdb.basislist
Cotton-ordering
count() in module qcdb.textables
counterpoise_correct()
see cp()
COUPLING (PSIMRCC)
COUPLING_TERMS (PSIMRCC)
COVALENT_CONNECT (OPTKING)
cp()
setting keywords
CP-CORRECTED2-BODYINTERACTIONENERGY
CPHF_MEM_SAFETY_FACTOR (CPHF)
CPHF_TASKS (CPHF)
create_molecule_from_string() LibmintsMolecule method
create_orientation_from_molecules() OrientMols method
create_psi4_string_from_molecule() LibmintsMolecule method
cross() in module qcdb.vecutil
Cube
cubeprop
CUBEPROP_BASIS_FUNCTIONS (GLOBALS)
CUBEPROP_FILEPATH (GLOBALS)
CUBEPROP_ORBITALS (GLOBALS)
CUBEPROP_TASKS (GLOBALS)
CUBIC_BASIS_TOLERANCE (FISAPT)
(GLOBALS)
CUBIC_BLOCK_MAX_POINTS (FISAPT)
(GLOBALS)
CUBIC_GRID_OVERAGE (FISAPT)
(GLOBALS)
CUBIC_GRID_SPACING (FISAPT)
(GLOBALS)
cure_weight() in module qcdb.dbwrap
CURRENTCORRELATIONENERGY
CURRENTENERGY
CURRENTREFERENCEENERGY
CUTOFF (DFOCC)
(OCC)

D

d() CoordEntry static method
D_CONVERGENCE (FISAPT)
(MCSCF)
(SAPT)
(SCF)
DAMPING_CONVERGENCE (SCF)
DAMPING_PERCENTAGE (DCFT)
(PSIMRCC)
(SCF)
dash_server() in module qcdb.dashparam
Database class in qcdb.dbwrap
database()
adding new
available
output
setting keywords
db()
see database()
DB4 class in qcdb.dbwrap
db_nameDATABASEMEANABSOLUTEDEVIATION
db_nameDATABASEMEANSIGNEDDEVIATION
db_nameDATABASEROOT-MEAN-SQUARESIGNEDDEVIATION
dbdict Database attribute
dbse Database attribute
WrappedDatabase attribute
DCFT
theory
DCFT_FUNCTIONAL (DCFT)
DCFT_GUESS (DCFT)
DCFT_TYPE (DCFT)
deactivate_all_fragments() LibmintsMolecule method
DEBUG (CPHF)
(GLOBALS)
define_supermodelchems() DB4 method
ThreeDatabases method
define_supersubsets() DB4 method
ThreeDatabases method
degeneracy() IrreducibleRepresentation method
DELETE_TEI (CCTRANSORT)
(TRANSQT2)
DENOMINATOR_ALGORITHM (SAPT)
DENOMINATOR_DELTA (SAPT)
density-fitting
CCSD(T)
MP2
DERTYPE (GLOBALS)
DETCI_FREEZE_CORE (DETCI)
determinant() in module qcdb.vecutil
df() in module qcdb.libmintsgshell
DF-CCSD(T)
DF-MP2
theory
DF_BASIS_CC (FNOCC)
(GLOBALS)
DF_BASIS_DCFT (DCFT)
DF_BASIS_ELST (SAPT)
DF_BASIS_GUESS (SCF)
DF_BASIS_MCSCF (DETCI)
DF_BASIS_MP2 (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_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_ALPHA_C (SCF)
DFT_BASIS_TOLERANCE (SCF)
DFT_BLOCK_MAX_POINTS (SCF)
DFT_BLOCK_MAX_RADIUS (SCF)
DFT_BLOCK_MIN_POINTS (SCF)
DFT_BLOCK_SCHEME (SCF)
DFT_BS_RADIUS_ALPHA (SCF)
DFT_CUSTOM_FUNCTIONAL (SCF)
DFT_DISPERSION_PARAMETERS (SCF)
DFT_FUNCTIONAL (SCF)
DFT_GRID_NAME (SCF)
DFT_NUCLEAR_SCHEME (SCF)
DFT_OMEGA (SCF)
DFT_OMEGA_C (SCF)
DFT_PRUNING_ALPHA (SCF)
DFT_PRUNING_SCHEME (SCF)
DFT_RADIAL_POINTS (SCF)
DFT_RADIAL_SCHEME (SCF)
DFT_SPHERICAL_POINTS (SCF)
DFT_SPHERICAL_SCHEME (SCF)
DFTD3
Dftd3Error
DFTFUNCTIONALTOTALENERGY
DFTTOTALENERGY
DFTXCENERGY
DIAG_METHOD (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)
DIIS (CCENERGY)
(CCLAMBDA)
(CCRESPONSE)
(DETCI)
(MCSCF)
(SCF)
DIIS_FREQ (DETCI)
DIIS_MAX_VECS (DCFT)
(DETCI)
(FNOCC)
(MCSCF)
(PSIMRCC)
(SCF)
DIIS_MIN_VECS (DCFT)
(DETCI)
(SCF)
DIIS_START (PSIMRCC)
(SCF)
DIIS_START_CONVERGENCE (DCFT)
DIIS_START_ITER (DETCI)
DIPMOM (DETCI)
(FNOCC)
DISP_SIZE (FINDIF)
DISPERSIONCORRECTIONENERGY
distance() in module qcdb.vecutil
distance_matrix() LibmintsMolecule method
disthist() in module qcdb.mpl
Distributed Multipole Analysis
DISTRIBUTED_MATRIX (SCF)
DKH
DKH_ORDER (GLOBALS)
DMA
DMRG_ACTIVE_SPACE (DMRG)
DMRG_CASPT2 (DMRG)
DMRG_CASPT2_ORB (DMRG)
DMRG_CHKPT (DMRG)
DMRG_D_CONVERGENCE (DMRG)
DMRG_DENSITY_AO (DMRG)
DMRG_DIIS_BRANCH (DMRG)
DMRG_DO_DIIS (DMRG)
DMRG_DVDSON_RTOL (DMRG)
DMRG_E_CONVERGENCE (DMRG)
DMRG_IMAG_SHIFT (DMRG)
DMRG_IPEA (DMRG)
DMRG_LOC_RANDOM (DMRG)
DMRG_MAX_ITER (DMRG)
DMRG_MAXSWEEPS (DMRG)
DMRG_MOLDEN (DMRG)
DMRG_NOISEPREFACTORS (DMRG)
DMRG_PRINT_CORR (DMRG)
DMRG_STATE_AVG (DMRG)
DMRG_STATES (DMRG)
DMRG_STORE_DIIS (DMRG)
DMRG_STORE_UNIT (DMRG)
DMRG_WHICH_ROOT (DMRG)
DO_CCD_DISP (SAPT)
DO_DIIS (DFOCC)
(OCC)
DO_LEVEL_SHIFT (DFOCC)
(OCC)
DO_MBPT_DISP (SAPT)
DO_QQR_SIEVE (CPHF)
DO_SCS (DFOCC)
(OCC)
DO_SINGLETS (CPHF)
DO_SOS (DFOCC)
(OCC)
DO_THIRD_ORDER (SAPT)
DO_TRIPLETS (CPHF)
DOCC (GLOBALS)
(MCSCF)
dot() in module qcdb.vecutil
DOUBLE-HYBRIDCORRECTIONENERGY
drop_duplicates() in module qcdb.dbproc
in module qcdb.psiutil
DYNAMIC_LEVEL (OPTKING)
dynamic_variable_bind() in module molutil

E

E() SymmetryOperation method
SymRep method
E3_SCALE (DFOCC)
(OCC)
E_CONVERGENCE (CCENERGY)
(CCEOM)
(DCFT)
(DETCI)
(DFOCC)
(FNOCC)
(MCSCF)
(MRCC)
(OCC)
(PSIMRCC)
(SAPT)
(SCF)
EA_POLES (OCC)
EFP
adding new
library fragments, [1]
molecule specification
EFP_DISP (LIBFRAG)
EFP_DISP_DAMPING (LIBFRAG)
EFP_ELST (LIBFRAG)
EFP_ELST_DAMPING (LIBFRAG)
EFP_EXCH (LIBFRAG)
EFP_POL (LIBFRAG)
EFP_POL_DAMPING (LIBFRAG)
EKT_EA (OCC)
EKT_IP (DFOCC)
(OCC)
EMBED_METHOD (LIBFRAG)
empty() in module qcdb.textables
end_latex_document() in module qcdb.textables
energy()
setting keywords
ENERGY_LEVEL_SHIFT (DCFT)
ENSURE_BT_CONVERGENCE (OPTKING)
entry_number() CoordEntry method
environment variable
MKL_NUM_THREADS, [1], [2]
MONTAGE
OMP_NESTED, [1], [2]
OMP_NUM_THREADS, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10]
PATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15]
PSIDATADIR, [1], [2]
PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17], [18]
PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7], [8]
PYTHONPATH, [1], [2]
VMDPATH
EOM_GUESS (CCEOM)
EOM_REFERENCE (CCEOM)
(CCHBAR)
(CCSORT)
EP_EA_POLES (OCC)
EP_IP_POLES (OCC)
EP_MAXITER (OCC)
equal_but_for_row_order() in module qcdb.libmintsmolecule
equivalent() LibmintsMolecule method
erd_coef() ShellInfo method
erd_normalize_shell() ShellInfo method
Error class in qcdb.modelchems
everything() CartesianEntry method
CoordEntry method
CoordValue method
LibmintsMolecule method
NumberValue method
VariableValue method
ZMatrixEntry method
EX_ALLOW (DETCI)
EX_LEVEL (DETCI)
EXCH_SCALE_ALPHA (SAPT)
EXCITATION_RANGE (CCEOM)
exp() ShellInfo method
exp_ao BasisSet attribute
expand_saveas() in module qcdb.mpl
EXPLICIT_HAMILTONIAN (CPHF)
export_for_libmints() BasisSet method
export_pandas() Database method
exps() ShellInfo method
EXTERN (SCF)
EXTERNAL_POTENTIAL_SYMMETRY (GLOBALS)
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)
fancify_mc_tag() in module qcdb.dbwrap
fancy_mcs() Database method
FAVG (MCSCF)
FAVG_CCSD_T (PSIMRCC)
FAVG_START (MCSCF)
fcharge() LibmintsMolecule method
FCHK
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
find_start() in module qcdb.orca
findfile_ignorecase() in module qcdb.psiutil
FISAPT_CHARGE_COMPLETENESS (FISAPT)
FISAPT_DO_FSAPT (FISAPT)
FISAPT_DO_PLOT (FISAPT)
FISAPT_FSAPT_EXCH_SCALE (FISAPT)
FISAPT_FSAPT_FILEPATH (FISAPT)
FISAPT_FSAPT_IND_RESPONSE (FISAPT)
FISAPT_FSAPT_IND_SCALE (FISAPT)
FISAPT_LINK_ASSIGNMENT (FISAPT)
FISAPT_LINK_SELECTION (FISAPT)
FISAPT_MANUAL_LINKS (FISAPT)
FISAPT_MEM_SAFETY_FACTOR (FISAPT)
FISAPT_PLOT_FILEPATH (FISAPT)
FITTING_ALGORITHM (CPHF)
FITTING_CONDITION (CPHF)
fix_orientation() LibmintsMolecule method
fixed() CoordValue method
FIXED_BEND (OPTKING)
FIXED_COORD_FORCE_CONSTANT (OPTKING)
FIXED_DIHEDRAL (OPTKING)
FIXED_DISTANCE (OPTKING)
flabel() LibmintsMolecule method
flat() in module qcdb.mpl
in module qcdb.textables
FLEXIBLE_G_CONVERGENCE (OPTKING)
fmass() LibmintsMolecule method
FNO-CC
FNO-CCSD(T)
FNO-MP4
FNO-QCISD(T)
FNOCC
advanced-keywords
basic-keywords
FOLLOW_ROOT (DETCI)
(MCSCF)
(PSIMRCC)
FOLLOW_STEP_INCREMENT (SCF)
FOLLOW_STEP_SCALE (SCF)
FOLLOW_VECTOR (DETCI)
FORCE_RESTART (CCENERGY)
FORCE_TWOCON (MCSCF)
form_symmetry_information() LibmintsMolecule method
format_basis() MolproIn method
format_basis_for_cfour() Molecule method
format_errors() in module qcdb.dbwrap
format_fjobarc() in module qcdb.cfour
format_global_parameters() MolproIn method
format_infile_string() Infile method, [1], [2]
MolproIn method
format_molecule_for_cfour() Molecule method
format_molecule_for_cfour_old() Molecule method
format_molecule_for_mol2() Molecule method
format_molecule_for_molpro() Molecule method
format_molecule_for_numpy() Molecule method
format_molecule_for_nwchem() Molecule method
format_molecule_for_orca() Molecule method
format_molecule_for_psi4() Molecule method
format_molecule_for_psi4_xyz() Molecule method
format_molecule_for_qchem() Molecule method
format_molecule_for_qchem_old() Molecule method
format_option_for_cfour() in module qcdb.options
FRAC_DIIS (SCF)
FRAC_LOAD (SCF)
FRAC_OCC (SCF)
FRAC_RENORMALIZE (SCF)
FRAC_START (SCF)
FRAC_VAL (SCF)
FRAG_MODE (OPTKING)
FragmentCountError
FREEZE_CORE (GLOBALS)
(SAPT)
FREEZE_INTERFRAG (OPTKING)
FREEZE_INTRAFRAG (OPTKING)
freq()
see frequency();
frequencies()
see frequency();
frequency()
setting keywords
fromkeys() qcdb.oldpymodules.OrderedDict class method
Frozen natural orbital coupled cluster
Frozen Natural Orbitals
FROZEN_BEND (OPTKING)
FROZEN_CARTESIAN (OPTKING)
FROZEN_DIHEDRAL (OPTKING)
FROZEN_DISTANCE (OPTKING)
FROZEN_DOCC (GLOBALS)
FROZEN_UOCC (GLOBALS)
fsymbol() LibmintsMolecule method
full_geometry() LibmintsMolecule method
FULL_HESS_EVERY (OPTKING)
FULL_MATRIX (CCEOM)
full_name_to_bits() PointGroup static method
full_pg_n() LibmintsMolecule method
full_point_group_with_n() LibmintsMolecule method
FullPointGroupList LibmintsMolecule attribute
function call
geometry optimization
gradient
hessian
vibrational analysis
function_index() ShellInfo method
function_to_center() BasisSet method
function_to_shell() BasisSet method
fx() LibmintsMolecule method
fxyz() LibmintsMolecule method
fy() LibmintsMolecule method
fZ() LibmintsMolecule method
fz() LibmintsMolecule method

G

G_CONVERGENCE (OPTKING)
gamma() CharacterTable method
GAUGE (CCDENSITY)
(CCRESPONSE)
Gaussian Formatted Checkpoint
Gaussian94BasisSetParser class in qcdb.libmintsbasissetparser
GaussianShell class in qcdb.libmintsgshell
GDMA
GDMA_LIMIT (GDMA)
GDMA_MULTIPOLE_UNITS (GDMA)
GDMA_ORIGIN (GDMA)
GDMA_RADIUS (GDMA)
GDMA_SWITCH (GDMA)
general
setting keywords
genset_allneutral() in module qcdb.subsetgenerator
genset_anyanion() in module qcdb.subsetgenerator
genset_anycation() in module qcdb.subsetgenerator
genset_DDn5min() in module qcdb.subsetgenerator
genset_HBn5min() in module qcdb.subsetgenerator
genset_MXDDNPn5min() in module qcdb.subsetgenerator
genset_MXDDPPn5min() in module qcdb.subsetgenerator
genset_MXn5min() in module qcdb.subsetgenerator
genset_MXuDD() in module qcdb.subsetgenerator
GEOM_MAXITER (OPTKING)
geometry optimization
IRC
constrained
convergence criteria
function call
minima
output
transition state
geometry optimization, optimization
geometry() in module molutil
LibmintsMolecule method
get_anchor_atom() LibmintsMolecule method
get_ao_sorted_list() BasisSet method
get_ao_sorted_shell() BasisSet method
get_coord_value() LibmintsMolecule method
get_full_point_group() LibmintsMolecule method
get_hrgt() Database method
get_hrxn() Database method
get_missing_reactions() Database method
get_pec_weightinfo() WrappedDatabase method
get_reactions() Database method
get_variable() LibmintsMolecule method
getattr_ignorecase() in module qcdb.psiutil
getrec() in module qcdb.jajo
Ghost Atoms
gradient
function call
GRADIENT_WRITE (FINDIF)
graphics() in module qcdb.textables
GUESS (SCF)
GUESS_MIX (SCF)
GUESS_PERSIST (SCF)
GUESS_R_CONVERGENCE (DCFT)
GUESS_VECTOR (DETCI)

H

H0_BLOCK_COUPLING (DETCI)
H0_BLOCK_COUPLING_SIZE (DETCI)
H0_BLOCKSIZE (DETCI)
H0_GUESS_SIZE (DETCI)
H_BOND_CONNECT (OPTKING)
H_GUESS_EVERY (OPTKING)
H_UPDATE_DEN_TOL (OPTKING)
harmonic vibrational analysis, vibrational analysis, thermochemical analysis
Hartree-Fock
harvest() in module qcdb.cfour
in module qcdb.orca
harvest_coupled_cluster() in module qcdb.orca
harvest_DIPOL() in module qcdb.cfour
harvest_dipole() in module qcdb.orca
harvest_engrad() in module qcdb.orca
harvest_FCM() in module qcdb.cfour
harvest_GRD() in module qcdb.cfour
harvest_molecule_from_outfile() in module qcdb.orca
harvest_mp2() in module qcdb.orca
harvest_outfile_pass() in module qcdb.cfour
harvest_output() in module qcdb.cfour
in module qcdb.molpro2
in module qcdb.psi4
in module qcdb.qchem
harvest_scf_from_outfile() in module qcdb.orca
harvest_zmat() in module qcdb.cfour
has_inversion() LibmintsMolecule method
has_puream() BasisSet 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_TYPE (DFOCC)
HESS_UPDATE (OPTKING)
HESS_UPDATE_LIMIT (OPTKING)
HESS_UPDATE_LIMIT_MAX (OPTKING)
HESS_UPDATE_LIMIT_SCALE (OPTKING)
HESS_UPDATE_USE_LAST (OPTKING)
hessian
function call
HESSIAN_WRITE (FINDIF)
HF
HFTOTALENERGY
hrgt WrappedDatabase attribute
hrxn WrappedDatabase attribute
HSG module, [1]
HTBH module, [1]
HTR40 module, [1]

I

i() SymmetryOperation method
SymRep method
ICORE (DETCI)
identity() in module qcdb.vecutil
IGNORE_TAU (DCFT)
import_ignorecase() in module qcdb.psiutil
IncompleteAtomError
INDEPENDENT_J_TYPE (CPHF)
(SCF)
inertia_tensor() LibmintsMolecule method
Molecule method
inertia_tensor_partial() Molecule method
inertial_system() Molecule method
inertial_system_partial() Molecule method
Infile class in qcdb.molpro2
class in qcdb.psi4
class in qcdb.qchem
init() IrreducibleRepresentation method
init_with_checkpoint() LibmintsMolecule method
init_with_io() LibmintsMolecule method
init_with_mol2() qcdb.molecule.Molecule class method
init_with_xyz() qcdb.libmintsmolecule.LibmintsMolecule class method
qcdb.molecule.Molecule class method
initialize_errors() in module qcdb.dbwrap
initialize_errors_elaborate() in module qcdb.dbwrap
initialize_singletons() BasisSet method
initialized_shared BasisSet attribute
InputFormat class in qcdb.qcformat
InputFormat2 class in qcdb.qcformat
installing
INT_CARTINDEX() in module qcdb.libmintsgshell
INT_ICART() in module qcdb.libmintsgshell
INT_IPURE() in module qcdb.libmintsgshell
INT_NCART() in module qcdb.libmintsgshell
INT_NFUNC() in module qcdb.libmintsgshell
INT_NPURE() in module qcdb.libmintsgshell
INTCOS_GENERATE_EXIT (OPTKING)
integer_reactions() Database method
WrappedDatabase method
INTEGRAL_CUTOFF (DFOCC)
INTEGRAL_PACKAGE (GLOBALS)
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)
(CCSORT)
(DCFT)
(DFMP2)
(FISAPT)
(MRCC)
(SAPT)
(SCF)
(TRANSQT2)
invalidate() CartesianEntry method
CoordValue method
ZMatrixEntry method
inverse() CharacterTable method
iowa() in module qcdb.mpl
IP_POLES (OCC)
IRC
geometry optimization
IRC_DIRECTION (OPTKING)
IRC_STEP_SIZE (OPTKING)
IRC_STOP (OPTKING)
IrreducibleRepresentation class in qcdb.libmintspointgrp
irrep_labels() LibmintsMolecule method
is_axis() LibmintsMolecule method
is_cartesian() ShellInfo method
is_computed() CoordEntry method
is_equivalent_to() CoordEntry method
is_ghosted() CoordEntry method
is_linear_planar() LibmintsMolecule method
is_plane() LibmintsMolecule method
is_pure() ShellInfo method
is_variable() LibmintsMolecule method
Isotopes
ISTOP (DETCI)
items() OrderedDict method
iteritems() in module qcdb.textables
OrderedDict method
iterkeys() OrderedDict method
itervalues() in module qcdb.textables
OrderedDict method

J

jajo2mol() in module qcdb.cfour
JOBTYPE (CCLAMBDA)
JSCH module, [1]

K

KEEP_INTCOS (OPTKING)
KEEP_OEIFILE (CCSORT)
KEEP_TEIFILE (CCSORT)
keys() OrderedDict method
keywords
anharmonicity(), setting
cbs(), setting
cp(), setting
database(), setting
energy(), setting
frequency(), setting
general, setting
molecule, setting
optimize(), setting
property(), setting

L

l BasisSet attribute
label() CoordEntry method
LibmintsMolecule method
in module qcdb.textables
label2() in module qcdb.textables
LCC2(+LMP2)TOTALENERGY
LCCSD
LCCSD(+LMP2)TOTALENERGY
LEVEL_SHIFT (DFOCC)
(MCSCF)
(OCC)
LIBEFP
LIBINT_MAX_AM BasisSet attribute
LibmintsMolecule class in qcdb.libmintsmolecule
library_modelchem() qcdb.dbwrap.ReactionDatum class method
like_world_axis() LibmintsMolecule static method
liliowa() in module qcdb.mpl
in module qcdb.textables
LINEAR (CCRESPONSE)
LINEQ_SOLVER (DFOCC)
(OCC)
LINESEARCH_STATIC_MAX (OPTKING)
LINESEARCH_STATIC_MIN (OPTKING)
LINESEARCH_STATIC_N (OPTKING)
LITERAL_CFOUR (GLOBALS)
lmtdbas() in module qcdb.textables
load_basfam_dunning() in module qcdb.basislistdunning
load_basfam_other() in module qcdb.basislistother
load_basis_families() in module qcdb.basislist
load_file() Gaussian94BasisSetParser method
load_pickled() WrappedDatabase static method
load_qcdata() WrappedDatabase method
load_qcdata_byproject() Database method
WrappedDatabase method
load_qcdata_hdf5_trusted() Database method
WrappedDatabase method
load_qcdata_hrxn_byproject() Database method
WrappedDatabase method
load_saptdata_frombfdb() Database method
load_subsets() Database method
WrappedDatabase method
LOCAL (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
LOCAL_CONVERGENCE (FISAPT)
(SCF)
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 (CCEOM)
LOCAL_IBO_CONDITION (FISAPT)
LOCAL_IBO_POWER (FISAPT)
LOCAL_IBO_STARS (FISAPT)
LOCAL_IBO_STARS_COMPLETENESS (FISAPT)
LOCAL_IBO_USE_STARS (FISAPT)
LOCAL_MAXITER (FISAPT)
(SCF)
LOCAL_METHOD (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
LOCAL_PAIRDEF (CCENERGY)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
LOCAL_PRECONDITIONER (CCEOM)
LOCAL_USE_GHOSTS (FISAPT)
LOCAL_WEAKP (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
LOCK_SINGLET (PSIMRCC)
LSE (DETCI)
LSE_COLLAPSE (DETCI)
LSE_TOLERANCE (DETCI)

M

MADMP2_SLEEP (DFMP2)
make_dhdft_Figure_1() DB4 method
make_dhdft_Figure_2() DB4 method
make_dhdft_Table_I() DB4 method
make_dhdft_Table_II() DB4 method
make_dhdft_Table_III() DB4 method
make_dhdft_Tables_SII() DB4 method
make_dhdft_Tables_SIII() DB4 method
make_filename() BasisSet static method
make_pt2_Figure_2() DB4 method
make_pt2_Figure_3() DB4 method
make_table() CharacterTable method
mass() CoordEntry method
LibmintsMolecule method
MAT_NUM_COLUMN_PRINT (GLOBALS)
matadd() in module qcdb.vecutil
matrix_3d_rotation() in module qcdb.libmintsmolecule
matrix_3d_rotation_Cn() in module qcdb.libmintsmolecule
max_am() BasisSet method
MAX_ATTEMPTS (SCF)
MAX_CCD_DIISVECS (SAPT)
MAX_DISP_G_CONVERGENCE (OPTKING)
MAX_ENERGY_G_CONVERGENCE (OPTKING)
MAX_FORCE_G_CONVERGENCE (OPTKING)
max_function_per_shell() BasisSet method
MAX_MOGRAD_CONVERGENCE (DFOCC)
(OCC)
max_nequivalent() LibmintsMolecule method
max_nprimitive() BasisSet method
MAX_NUM_VECS (DETCI)
MAXITER (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
(DCFT)
(DETCI)
(FISAPT)
(FNOCC)
(MCSCF)
(PSIMRCC)
(SAPT)
(SCF)
mcs Database attribute
MCSCF_ALGORITHM (DETCI)
MCSCF_DIIS_FREQ (DETCI)
MCSCF_DIIS_MAX_VECS (DETCI)
MCSCF_DIIS_START (DETCI)
MCSCF_E_CONVERGENCE (DETCI)
MCSCF_MAX_ROT (DETCI)
MCSCF_MAXITER (DETCI)
MCSCF_R_CONVERGENCE (DETCI)
MCSCF_SO (DETCI)
MCSCF_SO_START_E (DETCI)
MCSCF_SO_START_GRAD (DETCI)
memory
MEMORY (ADC)
Method class in qcdb.modelchems
method alias
adding new
MIN_CCD_DIISVECS (SAPT)
MINAO_BASIS (FISAPT)
missing_bonds() in module qcdb.parker
missing_neighbors() in module qcdb.parker
MIXED (DETCI)
MIXED4 (DETCI)
Mk-MRCC
MKL_NUM_THREADS, [1]
MO_DIIS_NUM_VECS (DFOCC)
(OCC)
MO_MAXITER (DFOCC)
(OCC)
MO_READ (MCSCF)
(OCC)
MO_RELAX (DCFT)
MO_STEP_MAX (DFOCC)
(OCC)
MO_WRITE (OCC)
MODULE (CPHF)
MOGRAD_DAMPING (OCC)
Molden
MOLDEN_WRITE (DCFT)
(DFOCC)
(SCF)
molecular_charge() LibmintsMolecule method
molecule
EFP
PubChem
charge
ghost
isotope
multiple fragments
multiple in input file
multiplicity
no_reorient
setting keywords
specification
symmetry
units
Molecule class in qcdb.molecule
molecule() BasisSet method
MolproIn class in qcdb.molpro
molutil module
MOM_OCC (SCF)
MOM_START (SCF)
MOM_VIR (SCF)
MONTAGE
move_to_coc() Molecule method
move_to_com() LibmintsMolecule method
MP2
density-fitting
MP2.5CORRELATIONENERGY
MP2.5TOTALENERGY
MP2_AMP_TYPE (DFOCC)
MP2_AMPS_PRINT (CCENERGY)
MP2_CCSD_METHOD (PSIMRCC)
MP2_GUESS (PSIMRCC)
MP2_OS_SCALE (CCENERGY)
(DFMP2)
(DFOCC)
(OCC)
MP2_SCALE_OS (FNOCC)
MP2_SCALE_SS (FNOCC)
MP2_SOS_SCALE (DFOCC)
(OCC)
MP2_SOS_SCALE2 (DFOCC)
(OCC)
MP2_SS_SCALE (CCENERGY)
(DFMP2)
(DFOCC)
(OCC)
MP2_TYPE (GLOBALS)
MP2CORRELATIONENERGY
MP2TOTALENERGY
MP3CORRELATIONENERGY
MP3TOTALENERGY
MP4
MP4(SDQ)CORRELATIONENERGY
MP4(SDQ)TOTALENERGY
MP4(SDTQ)CORRELATIONENERGY
MP4(SDTQ)TOTALENERGY
MP4(T)CORRECTIONENERGY
MP4CORRELATIONENERGY
MP4TOTALENERGY
MP_TYPE (GLOBALS)
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
muster_basis() in module qcdb.qchem
muster_basis_options() Infile method
muster_cdsgroup_options() in module qcdb.molpro2
in module qcdb.psi4
in module qcdb.qchem
muster_memory() in module qcdb.cfour
in module qcdb.orca
in module qcdb.qchem
muster_modelchem() in module qcdb.cfour
in module qcdb.molpro2
in module qcdb.orca
in module qcdb.psi4
in module qcdb.qchem
muster_psi4options() in module qcdb.cfour

N

nactive_fragments() LibmintsMolecule method
naivemult() in module qcdb.vecutil
nallatom() LibmintsMolecule method
name() BasisFamily method
BasisSet method
LibmintsMolecule method
VariableValue method
nao() BasisSet method
NAT_ORBS (DETCI)
(DFOCC)
(FNOCC)
(OCC)
NAT_ORBS_T2 (SAPT)
NAT_ORBS_T3 (SAPT)
NAT_ORBS_V4 (SAPT)
natom() LibmintsMolecule method
NBC10 module, [1]
nbf() BasisSet method
ncartesian() ShellInfo method
NCB31 module, [1]
ncenter() ShellInfo method
ncomp() CharacterTable method
negated() VariableValue method
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
nfunction() ShellInfo method
NHTBH module, [1]
nirrep() CharacterTable method
NO_DFILE (DETCI)
no_reorient
molecule
NO_RESPONSE (SAPT)
NO_SINGLES (PSIMRCC)
NO_TEI (TRANSQT2)
norm() in module qcdb.vecutil
NORM_TOLERANCE (ADC)
normalize() in module qcdb.vecutil
ShellInfo method
normalize_shell() ShellInfo method
nprimitive() BasisSet method
GaussianShell method
ShellInfo method
nproj() IrreducibleRepresentation method
nrot() IrreducibleRepresentation method
nshell() BasisSet method
nshell_on_center() BasisSet method
ntrans() IrreducibleRepresentation method
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)
NumberValue class in qcdb.libmintscoordentry
nunique() LibmintsMolecule method

O

OCC_ORBS_PRINT (DFOCC)
(OCC)
OCC_PERCENTAGE (FNOCC)
OCC_TOLERANCE (FNOCC)
(SAPT)
OCEPA(0)CORRELATIONENERGY
OCEPA(0)TOTALENERGY
ODC_GUESS (DCFT)
OEProp
theory
OEPROP (DFOCC)
(OCC)
OFFDIAGONAL_CCSD_T (PSIMRCC)
OLCCD
setting keywords
theory
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], [5], [6], [7], [8], [9]
ONE-ELECTRONENERGY
ONEPDM (CCDENSITY)
(DFMP2)
ONEPDM_GRID_CUTOFF (CCDENSITY)
ONEPDM_GRID_DUMP (CCDENSITY)
ONEPDM_GRID_STEPSIZE (CCDENSITY)
ONEPOT_GRID_READ (SCF)
OO_SCALE (DFOCC)
OPDM (DETCI)
OPDM_AVG (DETCI)
OPDM_PRINT (DETCI)
OPDM_RELAX (CCDENSITY)
(DFMP2)
operate() SymmetryOperation method
SymRep method
opt()
see optimize()
OPT_COORDINATES (OPTKING)
OPT_METHOD (DFOCC)
(OCC)
OPT_TYPE (OPTKING)
optimize()
setting keywords
ORB_OPT (DFOCC)
(OCC)
ORB_RESP_SOLVER (DFOCC)
(OCC)
Orbital-Optimized Methods
theory
Orbital-Optimized Methods, OLCCD
Orbital-Optimized Methods, OMP2
Orbital-Optimized Methods, OMP2.5
Orbital-Optimized Methods, OMP3
ORBITAL_LEVEL_SHIFT (DCFT)
orca_gradient_list() in module qcdb.orca
orca_list() in module qcdb.orca
order() CharacterTable method
IrreducibleRepresentation method
OrderedDict class in qcdb.oldpymodules
orientation_fixed() LibmintsMolecule method
OrientMols class in qcdb.orient
origin() PointGroup method
original_coef() ShellInfo method
original_coefs() ShellInfo method
ORTH_TYPE (DFOCC)
(OCC)
oss WrappedDatabase attribute
output
SAPT
cbs()
database()
geometry optimization
vibrational analysis
OVERLAP_CHECK (CCEOM)
oxcom() in module qcdb.dbwrap

P

P (THERMO)
p() IrreducibleRepresentation method
p4const module
p4const.__init__ module
p4const.physconst module
p4const.psifiles module
PAIR_ENERGIES_PRINT (CCENERGY)
PARALLEL (SCF)
parallel operation
parse() Gaussian94BasisSetParser method
ParsingValidationError
PATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14]
PBS queueing system
PCG_BETA_TYPE (DFOCC)
(OCC)
PCG_CONVERGENCE (DFOCC)
(OCC)
PCG_MAXITER (DFOCC)
(OCC)
PCM
Using PCM
PCM (GLOBALS)
PCM_SCF_TYPE (GLOBALS)
PCMSolver
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
physical constants
plot() Reaction method
plot_all_flats() Database method
plot_axis() Database method
plot_bars() Database method
plot_dhdft_flats() DB4 method
plot_dhdft_modelchems() DB4 method
plot_disthist() Database method
plot_flat() Database method
plot_iowa() Database method
plot_liliowa() Database method
plot_minn_modelchems() DB4 method
plot_modelchems() Database method
plot_ternary() Database method
point_group() LibmintsMolecule method
PointGroup class in qcdb.libmintspointgrp
POINTS (FINDIF)
POLE_MAXITER (ADC)
pop() OrderedDict method
popitem() OrderedDict method
PR (ADC)
PRECONDITIONER (DETCI)
prepare_basis_for_molpro() Infile method
prepare_options_for_cfour() in module qcdb.options
prepare_options_for_molpro() in module qcdb.molpro2
prepare_options_for_orca() in module qcdb.options
prepare_options_for_psi4() in module qcdb.options
prepare_options_for_qchem() in module qcdb.options
prerequisites
PreservingDict class in qcdb.pdict
primitive_normalization() ShellInfo method
PRINT (CPHF)
(GLOBALS)
(LIBFRAG)
(SAPT)
PRINT_BASIS (SCF)
print_basis_families() in module qcdb.basislist
print_bond_angles() LibmintsMolecule method
print_by_level() BasisSet method
print_detail() BasisSet method
print_detail_cfour() BasisSet method
print_detail_gamess() BasisSet method
print_dihedrals() LibmintsMolecule method
print_distances() LibmintsMolecule method
print_full() LibmintsMolecule method
print_in_input_format() CartesianEntry method
LibmintsMolecule method
ZMatrixEntry method
print_in_input_format_cfour() CartesianEntry method
ZMatrixEntry method
PRINT_MOS (SCF)
PRINT_OPT_PARAMS (OPTKING)
print_out() LibmintsMolecule method
print_out_in_angstrom() LibmintsMolecule method
print_out_in_bohr() LibmintsMolecule method
print_out_of_planes() LibmintsMolecule method
print_ring_planes() Molecule method
print_summary() BasisSet method
PRINT_TEI (TRANSQT2)
PRINT_TRAJECTORY_XYZ_FILE (OPTKING)
PROCESS_GRID (SCF)
promote_Subset() Database method
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
psi4 command line option
--new-plugin <name>
-V, --version
-a, --append
-d, --debug
-h, --help
-i <filename>, --input <filename>
-l <name>, --psidatadir <name>
-m, --messy
-n <threads>, --nthread <threads>
-o <filename>, --output <filename>
-p <prefix>, --prefix <prefix>
-s <name>, --scratch <name>
-v, --verbose
-w, --wipe
psi4.adc() (built-in function)
psi4.AngularMomentumInt.basis() (built-in function)
psi4.AngularMomentumInt.basis1() (built-in function)
psi4.AngularMomentumInt.basis2() (built-in function)
psi4.AngularMomentumInt.compute_shell() (built-in function)
psi4.AngularMomentumInt.origin() (built-in function)
psi4.AngularMomentumInt.py_buffer() (built-in function)
psi4.AngularMomentumInt.py_buffer_object() (built-in function)
psi4.AngularMomentumInt.set_enable_pybuffer() (built-in function)
psi4.AOShellCombinationsIterator.first() (built-in function)
psi4.AOShellCombinationsIterator.is_done() (built-in function)
psi4.AOShellCombinationsIterator.next() (built-in function)
psi4.AOShellCombinationsIterator.p() (built-in function)
psi4.AOShellCombinationsIterator.q() (built-in function)
psi4.AOShellCombinationsIterator.r() (built-in function)
psi4.AOShellCombinationsIterator.s() (built-in function)
psi4.atomic_displacements() (built-in function)
psi4.BasisSet.ao_to_shell() (built-in function)
psi4.BasisSet.construct() (built-in function)
psi4.BasisSet.decontract() (built-in function)
psi4.BasisSet.function_to_center() (built-in function)
psi4.BasisSet.function_to_shell() (built-in function)
psi4.BasisSet.genbas() (built-in function)
psi4.BasisSet.has_puream() (built-in function)
psi4.BasisSet.make_filename() (built-in function)
psi4.BasisSet.max_am() (built-in function)
psi4.BasisSet.max_function_per_shell() (built-in function)
psi4.BasisSet.max_nprimitive() (built-in function)
psi4.BasisSet.nao() (built-in function)
psi4.BasisSet.nbf() (built-in function)
psi4.BasisSet.nprimitive() (built-in function)
psi4.BasisSet.nshell() (built-in function)
psi4.BasisSet.nshell_on_center() (built-in function)
psi4.BasisSet.print_detail_out() (built-in function)
psi4.BasisSet.print_out() (built-in function)
psi4.BasisSet.pyconstruct_auxiliary() (built-in function)
psi4.BasisSet.pyconstruct_orbital() (built-in function)
psi4.BasisSet.shell() (built-in function)
psi4.BasisSet.shell_to_ao_function() (built-in function)
psi4.BasisSet.shell_to_basis_function() (built-in function)
psi4.BasisSet.shell_to_center() (built-in function)
psi4.BasisSet.zero_ao_basis_set() (built-in function)
psi4.be_quiet() (built-in function)
psi4.benchmark_blas1() (built-in function)
psi4.benchmark_blas2() (built-in function)
psi4.benchmark_blas3() (built-in function)
psi4.benchmark_disk() (built-in function)
psi4.benchmark_integrals() (built-in function)
psi4.benchmark_math() (built-in function)
psi4.BoysLocalizer.build() (built-in function)
psi4.BoysLocalizer.converged() (built-in function)
psi4.BoysLocalizer.L() (built-in function)
psi4.BoysLocalizer.localize() (built-in function)
psi4.BoysLocalizer.U() (built-in function)
psi4.ccdensity() (built-in function)
psi4.ccenergy() (built-in function)
psi4.cceom() (built-in function)
psi4.cchbar() (built-in function)
psi4.cclambda() (built-in function)
psi4.ccresponse() (built-in function)
psi4.ccsort() (built-in function)
psi4.cctransort() (built-in function)
psi4.cctriples() (built-in function)
psi4.CdSalcList.matrix() (built-in function)
psi4.CdSalcList.print_out() (built-in function)
psi4.CIVector.axpy() (built-in function)
psi4.CIVector.close_io_files() (built-in function)
psi4.CIVector.copy() (built-in function)
psi4.CIVector.dcalc() (built-in function)
psi4.CIVector.init_io_files() (built-in function)
psi4.CIVector.norm() (built-in function)
psi4.CIVector.read() (built-in function)
psi4.CIVector.scale() (built-in function)
psi4.CIVector.set_nvec() (built-in function)
psi4.CIVector.symnormalize() (built-in function)
psi4.CIVector.vdot() (built-in function)
psi4.CIVector.write() (built-in function)
psi4.CIVector.zero() (built-in function)
psi4.CIWavefunction.add_postiteration_callback() (built-in function)
psi4.CIWavefunction.add_preiteration_callback() (built-in function)
psi4.CIWavefunction.alpha_orbital_space() (built-in function)
psi4.CIWavefunction.aotoso() (built-in function)
psi4.CIWavefunction.atomic_point_charges() (built-in function)
psi4.CIWavefunction.basisset() (built-in function)
psi4.CIWavefunction.beta_orbital_space() (built-in function)
psi4.CIWavefunction.Ca() (built-in function)
psi4.CIWavefunction.Ca_subset() (built-in function)
psi4.CIWavefunction.Cb() (built-in function)
psi4.CIWavefunction.Cb_subset() (built-in function)
psi4.CIWavefunction.compute_energy() (built-in function)
psi4.CIWavefunction.compute_gradient() (built-in function)
psi4.CIWavefunction.compute_mcscf() (built-in function)
psi4.CIWavefunction.Da() (built-in function)
psi4.CIWavefunction.Db() (built-in function)
psi4.CIWavefunction.deep_copy() (built-in function)
psi4.CIWavefunction.diag_h() (built-in function)
psi4.CIWavefunction.doccpi() (built-in function)
psi4.CIWavefunction.energy() (built-in function)
psi4.CIWavefunction.epsilon_a() (built-in function)
psi4.CIWavefunction.epsilon_a_subset() (built-in function)
psi4.CIWavefunction.epsilon_b() (built-in function)
psi4.CIWavefunction.epsilon_b_subset() (built-in function)
psi4.CIWavefunction.Fa() (built-in function)
psi4.CIWavefunction.Fb() (built-in function)
psi4.CIWavefunction.form_opdm() (built-in function)
psi4.CIWavefunction.form_tpdm() (built-in function)
psi4.CIWavefunction.frequencies() (built-in function)
psi4.CIWavefunction.frzcpi() (built-in function)
psi4.CIWavefunction.frzvpi() (built-in function)
psi4.CIWavefunction.get_dimension() (built-in function)
psi4.CIWavefunction.get_opdm() (built-in function)
psi4.CIWavefunction.get_orbitals() (built-in function)
psi4.CIWavefunction.get_tpdm() (built-in function)
psi4.CIWavefunction.gradient() (built-in function)
psi4.CIWavefunction.hamiltonian() (built-in function)
psi4.CIWavefunction.Hd_vector() (built-in function)
psi4.CIWavefunction.hessian() (built-in function)
psi4.CIWavefunction.molecule() (built-in function)
psi4.CIWavefunction.nalpha() (built-in function)
psi4.CIWavefunction.nalphapi() (built-in function)
psi4.CIWavefunction.name() (built-in function)
psi4.CIWavefunction.nbeta() (built-in function)
psi4.CIWavefunction.nbetapi() (built-in function)
psi4.CIWavefunction.ndet() (built-in function)
psi4.CIWavefunction.new_civector() (built-in function)
psi4.CIWavefunction.nfrzc() (built-in function)
psi4.CIWavefunction.nirrep() (built-in function)
psi4.CIWavefunction.nmo() (built-in function)
psi4.CIWavefunction.nmopi() (built-in function)
psi4.CIWavefunction.normalmodes() (built-in function)
psi4.CIWavefunction.nso() (built-in function)
psi4.CIWavefunction.nsopi() (built-in function)
psi4.CIWavefunction.opdm() (built-in function)
psi4.CIWavefunction.pitzer_to_ci_order_onel() (built-in function)
psi4.CIWavefunction.pitzer_to_ci_order_twoel() (built-in function)
psi4.CIWavefunction.reference_wavefunction() (built-in function)
psi4.CIWavefunction.rotate_mcscf_integrals() (built-in function)
psi4.CIWavefunction.same_a_b_dens() (built-in function)
psi4.CIWavefunction.same_a_b_orbs() (built-in function)
psi4.CIWavefunction.set_frequencies() (built-in function)
psi4.CIWavefunction.set_gradient() (built-in function)
psi4.CIWavefunction.set_hessian() (built-in function)
psi4.CIWavefunction.set_orbitals() (built-in function)
psi4.CIWavefunction.set_reference_wavefunction() (built-in function)
psi4.CIWavefunction.shallow_copy() (built-in function)
psi4.CIWavefunction.sigma() (built-in function)
psi4.CIWavefunction.sobasisset() (built-in function)
psi4.CIWavefunction.soccpi() (built-in function)
psi4.CIWavefunction.tpdm() (built-in function)
psi4.CIWavefunction.transform_ci_integrals() (built-in function)
psi4.CIWavefunction.transform_mcscf_integrals() (built-in function)
psi4.CIWavefunction.X() (built-in function)
psi4.clean() (built-in function)
psi4.clean_variables() (built-in function)
psi4.close_outfile() (built-in function)
psi4.compute_shell() (built-in function)
psi4.CorrelationFactor.set_params() (built-in function)
psi4.CubeProperties.compute_properties() (built-in function)
psi4.CUHF.add_postiteration_callback() (built-in function)
psi4.CUHF.add_preiteration_callback() (built-in function)
psi4.CUHF.alpha_orbital_space() (built-in function)
psi4.CUHF.aotoso() (built-in function)
psi4.CUHF.atomic_point_charges() (built-in function)
psi4.CUHF.basisset() (built-in function)
psi4.CUHF.beta_orbital_space() (built-in function)
psi4.CUHF.Ca() (built-in function)
psi4.CUHF.Ca_subset() (built-in function)
psi4.CUHF.Cb() (built-in function)
psi4.CUHF.Cb_subset() (built-in function)
psi4.CUHF.compute_energy() (built-in function)
psi4.CUHF.compute_gradient() (built-in function)
psi4.CUHF.Da() (built-in function)
psi4.CUHF.Db() (built-in function)
psi4.CUHF.deep_copy() (built-in function)
psi4.CUHF.doccpi() (built-in function)
psi4.CUHF.energy() (built-in function)
psi4.CUHF.epsilon_a() (built-in function)
psi4.CUHF.epsilon_a_subset() (built-in function)
psi4.CUHF.epsilon_b() (built-in function)
psi4.CUHF.epsilon_b_subset() (built-in function)
psi4.CUHF.Fa() (built-in function)
psi4.CUHF.Fb() (built-in function)
psi4.CUHF.frequencies() (built-in function)
psi4.CUHF.frzcpi() (built-in function)
psi4.CUHF.frzvpi() (built-in function)
psi4.CUHF.gradient() (built-in function)
psi4.CUHF.hessian() (built-in function)
psi4.CUHF.molecule() (built-in function)
psi4.CUHF.nalpha() (built-in function)
psi4.CUHF.nalphapi() (built-in function)
psi4.CUHF.name() (built-in function)
psi4.CUHF.nbeta() (built-in function)
psi4.CUHF.nbetapi() (built-in function)
psi4.CUHF.nfrzc() (built-in function)
psi4.CUHF.nirrep() (built-in function)
psi4.CUHF.nmo() (built-in function)
psi4.CUHF.nmopi() (built-in function)
psi4.CUHF.normalmodes() (built-in function)
psi4.CUHF.nso() (built-in function)
psi4.CUHF.nsopi() (built-in function)
psi4.CUHF.occupation_a() (built-in function)
psi4.CUHF.occupation_b() (built-in function)
psi4.CUHF.reference_wavefunction() (built-in function)
psi4.CUHF.same_a_b_dens() (built-in function)
psi4.CUHF.same_a_b_orbs() (built-in function)
psi4.CUHF.semicanonicalize() (built-in function)
psi4.CUHF.set_frequencies() (built-in function)
psi4.CUHF.set_gradient() (built-in function)
psi4.CUHF.set_hessian() (built-in function)
psi4.CUHF.set_reference_wavefunction() (built-in function)
psi4.CUHF.shallow_copy() (built-in function)
psi4.CUHF.sobasisset() (built-in function)
psi4.CUHF.soccpi() (built-in function)
psi4.CUHF.X() (built-in function)
psi4.DASUM() (built-in function)
psi4.DAXPY() (built-in function)
psi4.dcft() (built-in function)
psi4.DCOPY() (built-in function)
psi4.DDOT() (built-in function)
psi4.deriv() (built-in function)
psi4.detci() (built-in function)
psi4.DFChargeFitter.d() (built-in function)
psi4.DFChargeFitter.fit() (built-in function)
psi4.DFChargeFitter.setAuxiliary() (built-in function)
psi4.DFChargeFitter.setD() (built-in function)
psi4.DFChargeFitter.setPrimary() (built-in function)
psi4.dfmp2() (built-in function)
psi4.dfocc() (built-in function)
psi4.DFTensor.Idfmo() (built-in function)
psi4.DFTensor.Imo() (built-in function)
psi4.DFTensor.Qmo() (built-in function)
psi4.DFTensor.Qoo() (built-in function)
psi4.DFTensor.Qov() (built-in function)
psi4.DFTensor.Qso() (built-in function)
psi4.DFTensor.Qvv() (built-in function)
psi4.DGBMV() (built-in function)
psi4.DGEEV() (built-in function)
psi4.DGEMM() (built-in function)
psi4.DGEMV() (built-in function)
psi4.DGER() (built-in function)
psi4.DGETRF() (built-in function)
psi4.DGETRI() (built-in function)
psi4.DGETRS() (built-in function)
psi4.DiagonalizeOrder.Ascending() (built-in function)
psi4.DiagonalizeOrder.bit_length() (built-in function)
psi4.DiagonalizeOrder.conjugate() (built-in function)
psi4.DiagonalizeOrder.denominator() (built-in function)
psi4.DiagonalizeOrder.Descending() (built-in function)
psi4.DiagonalizeOrder.imag() (built-in function)
psi4.DiagonalizeOrder.name() (built-in function)
psi4.DiagonalizeOrder.names() (built-in function)
psi4.DiagonalizeOrder.numerator() (built-in function)
psi4.DiagonalizeOrder.real() (built-in function)
psi4.DiagonalizeOrder.values() (built-in function)
psi4.Dimension.from_list() (built-in function)
psi4.Dimension.init() (built-in function)
psi4.Dimension.n() (built-in function)
psi4.Dimension.name() (built-in function)
psi4.Dimension.print_out() (built-in function)
psi4.Dimension.to_list() (built-in function)
psi4.DipoleInt.basis() (built-in function)
psi4.DipoleInt.basis1() (built-in function)
psi4.DipoleInt.basis2() (built-in function)
psi4.DipoleInt.compute_shell() (built-in function)
psi4.DipoleInt.origin() (built-in function)
psi4.DipoleInt.py_buffer() (built-in function)
psi4.DipoleInt.py_buffer_object() (built-in function)
psi4.DipoleInt.set_enable_pybuffer() (built-in function)
psi4.Dispersion.a1() (built-in function)
psi4.Dispersion.a2() (built-in function)
psi4.Dispersion.bibtex() (built-in function)
psi4.Dispersion.build() (built-in function)
psi4.Dispersion.citation() (built-in function)
psi4.Dispersion.compute_energy() (built-in function)
psi4.Dispersion.compute_gradient() (built-in function)
psi4.Dispersion.compute_hessian() (built-in function)
psi4.Dispersion.d() (built-in function)
psi4.Dispersion.description() (built-in function)
psi4.Dispersion.name() (built-in function)
psi4.Dispersion.print_energy() (built-in function)
psi4.Dispersion.print_gradient() (built-in function)
psi4.Dispersion.print_hessian() (built-in function)
psi4.Dispersion.print_out() (built-in function)
psi4.Dispersion.s6() (built-in function)
psi4.Dispersion.s8() (built-in function)
psi4.Dispersion.set_bibtex() (built-in function)
psi4.Dispersion.set_citation() (built-in function)
psi4.Dispersion.set_description() (built-in function)
psi4.Dispersion.set_name() (built-in function)
psi4.Dispersion.sr6() (built-in function)
psi4.displace_atom() (built-in function)
psi4.dmrg() (built-in function)
psi4.DNRM2() (built-in function)
psi4.DPOTRF() (built-in function)
psi4.DPOTRI() (built-in function)
psi4.DPOTRS() (built-in function)
psi4.DROT() (built-in function)
psi4.DSBMV() (built-in function)
psi4.DSCAL() (built-in function)
psi4.DSWAP() (built-in function)
psi4.DSYEV() (built-in function)
psi4.DSYMM() (built-in function)
psi4.DSYMV() (built-in function)
psi4.DSYR() (built-in function)
psi4.DSYR2() (built-in function)
psi4.DSYR2K() (built-in function)
psi4.DSYRK() (built-in function)
psi4.DSYSV() (built-in function)
psi4.DTBMV() (built-in function)
psi4.DTBSV() (built-in function)
psi4.DTRMM() (built-in function)
psi4.DTRMV() (built-in function)
psi4.DTRSM() (built-in function)
psi4.DTRSV() (built-in function)
psi4.EFP.compute() (built-in function)
psi4.EFP.nfragments() (built-in function)
psi4.EFP.print_out() (built-in function)
psi4.EFP.set_qm_atoms() (built-in function)
psi4.efp_init() (built-in function)
psi4.efp_set_options() (built-in function)
psi4.ElectricFieldInt.basis() (built-in function)
psi4.ElectricFieldInt.basis1() (built-in function)
psi4.ElectricFieldInt.basis2() (built-in function)
psi4.ElectricFieldInt.compute_shell() (built-in function)
psi4.ElectricFieldInt.origin() (built-in function)
psi4.ElectricFieldInt.py_buffer() (built-in function)
psi4.ElectricFieldInt.py_buffer_object() (built-in function)
psi4.ElectricFieldInt.set_enable_pybuffer() (built-in function)
psi4.ElectrostaticInt.basis() (built-in function)
psi4.ElectrostaticInt.basis1() (built-in function)
psi4.ElectrostaticInt.basis2() (built-in function)
psi4.ElectrostaticInt.compute_shell() (built-in function)
psi4.ElectrostaticInt.origin() (built-in function)
psi4.ElectrostaticInt.py_buffer() (built-in function)
psi4.ElectrostaticInt.py_buffer_object() (built-in function)
psi4.ElectrostaticInt.set_enable_pybuffer() (built-in function)
psi4.ErfComplementERI.compute_shell() (built-in function)
psi4.ErfComplementERI.py_buffer() (built-in function)
psi4.ErfComplementERI.py_buffer_object() (built-in function)
psi4.ErfComplementERI.set_enable_pybuffer() (built-in function)
psi4.ErfERI.compute_shell() (built-in function)
psi4.ErfERI.py_buffer() (built-in function)
psi4.ErfERI.py_buffer_object() (built-in function)
psi4.ErfERI.set_enable_pybuffer() (built-in function)
psi4.ERI.compute_shell() (built-in function)
psi4.ERI.py_buffer() (built-in function)
psi4.ERI.py_buffer_object() (built-in function)
psi4.ERI.set_enable_pybuffer() (built-in function)
psi4.ExternalPotential.addBasis() (built-in function)
psi4.ExternalPotential.addCharge() (built-in function)
psi4.ExternalPotential.clear() (built-in function)
psi4.ExternalPotential.computePotentialMatrix() (built-in function)
psi4.ExternalPotential.print_out() (built-in function)
psi4.ExternalPotential.setName() (built-in function)
psi4.F12.compute_shell() (built-in function)
psi4.F12.py_buffer() (built-in function)
psi4.F12.py_buffer_object() (built-in function)
psi4.F12.set_enable_pybuffer() (built-in function)
psi4.F12DoubleCommutator.compute_shell() (built-in function)
psi4.F12DoubleCommutator.py_buffer() (built-in function)
psi4.F12DoubleCommutator.py_buffer_object() (built-in function)
psi4.F12DoubleCommutator.set_enable_pybuffer() (built-in function)
psi4.F12G12.compute_shell() (built-in function)
psi4.F12G12.py_buffer() (built-in function)
psi4.F12G12.py_buffer_object() (built-in function)
psi4.F12G12.set_enable_pybuffer() (built-in function)
psi4.F12Squared.compute_shell() (built-in function)
psi4.F12Squared.py_buffer() (built-in function)
psi4.F12Squared.py_buffer_object() (built-in function)
psi4.F12Squared.set_enable_pybuffer() (built-in function)
psi4.FCHKWriter.write() (built-in function)
psi4.fd_1_0() (built-in function)
psi4.fd_freq_0() (built-in function)
psi4.fd_freq_1() (built-in function)
psi4.fd_geoms_1_0() (built-in function)
psi4.fd_geoms_freq_0() (built-in function)
psi4.fd_geoms_freq_1() (built-in function)
psi4.fisapt() (built-in function)
psi4.FittedSlaterCorrelationFactor.exponent() (built-in function)
psi4.FittedSlaterCorrelationFactor.set_params() (built-in function)
psi4.FittingMetric.form_cholesky_inverse() (built-in function)
psi4.FittingMetric.form_eig_inverse() (built-in function)
psi4.FittingMetric.form_fitting_metric() (built-in function)
psi4.FittingMetric.form_full_inverse() (built-in function)
psi4.FittingMetric.form_QR_inverse() (built-in function)
psi4.FittingMetric.get_algorithm() (built-in function)
psi4.FittingMetric.get_metric() (built-in function)
psi4.FittingMetric.get_pivots() (built-in function)
psi4.FittingMetric.get_reverse_pivots() (built-in function)
psi4.FittingMetric.is_inverted() (built-in function)
psi4.FittingMetric.is_poisson() (built-in function)
psi4.flush_outfile() (built-in function)
psi4.fnocc() (built-in function)
psi4.Functional.alpha() (built-in function)
psi4.Functional.build_base() (built-in function)
psi4.Functional.citation() (built-in function)
psi4.Functional.description() (built-in function)
psi4.Functional.is_gga() (built-in function)
psi4.Functional.is_lrc() (built-in function)
psi4.Functional.is_meta() (built-in function)
psi4.Functional.lsda_cutoff() (built-in function)
psi4.Functional.meta_cutoff() (built-in function)
psi4.Functional.name() (built-in function)
psi4.Functional.omega() (built-in function)
psi4.Functional.print_detail() (built-in function)
psi4.Functional.print_out() (built-in function)
psi4.Functional.set_alpha() (built-in function)
psi4.Functional.set_citation() (built-in function)
psi4.Functional.set_description() (built-in function)
psi4.Functional.set_gga() (built-in function)
psi4.Functional.set_lsda_cutoff() (built-in function)
psi4.Functional.set_meta() (built-in function)
psi4.Functional.set_meta_cutoff() (built-in function)
psi4.Functional.set_name() (built-in function)
psi4.Functional.set_omega() (built-in function)
psi4.Functional.set_parameter() (built-in function)
psi4.GaussianShell.am() (built-in function)
psi4.GaussianShell.AMCHAR() (built-in function)
psi4.GaussianShell.amchar() (built-in function)
psi4.GaussianShell.coef() (built-in function)
psi4.GaussianShell.erd_coef() (built-in function)
psi4.GaussianShell.exp() (built-in function)
psi4.GaussianShell.function_index() (built-in function)
psi4.GaussianShell.is_cartesian() (built-in function)
psi4.GaussianShell.is_pure() (built-in function)
psi4.GaussianShell.ncartesian() (built-in function)
psi4.GaussianShell.ncenter() (built-in function)
psi4.GaussianShell.nfunction() (built-in function)
psi4.GaussianShell.nprimitive() (built-in function)
psi4.GaussianShell.original_coef() (built-in function)
psi4.GeometryUnits.Angstrom() (built-in function)
psi4.GeometryUnits.bit_length() (built-in function)
psi4.GeometryUnits.Bohr() (built-in function)
psi4.GeometryUnits.conjugate() (built-in function)
psi4.GeometryUnits.denominator() (built-in function)
psi4.GeometryUnits.imag() (built-in function)
psi4.GeometryUnits.name() (built-in function)
psi4.GeometryUnits.names() (built-in function)
psi4.GeometryUnits.numerator() (built-in function)
psi4.GeometryUnits.real() (built-in function)
psi4.GeometryUnits.values() (built-in function)
psi4.get_active_efp() (built-in function)
psi4.get_active_molecule() (built-in function)
psi4.get_array_variable() (built-in function)
psi4.get_array_variables() (built-in function)
psi4.get_atomic_point_charges() (built-in function)
psi4.get_efp_torque() (built-in function)
psi4.get_frequencies() (built-in function)
psi4.get_global_option() (built-in function)
psi4.get_global_option_list() (built-in function)
psi4.get_gradient() (built-in function)
psi4.get_input_directory() (built-in function)
psi4.get_legacy_molecule() (built-in function)
psi4.get_local_option() (built-in function)
psi4.get_memory() (built-in function)
psi4.get_option() (built-in function)
psi4.get_variable() (built-in function)
psi4.get_variables() (built-in function)
psi4.get_writer_file_prefix() (built-in function)
psi4.git_version() (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.HF.add_postiteration_callback() (built-in function)
psi4.HF.add_preiteration_callback() (built-in function)
psi4.HF.alpha_orbital_space() (built-in function)
psi4.HF.aotoso() (built-in function)
psi4.HF.atomic_point_charges() (built-in function)
psi4.HF.basisset() (built-in function)
psi4.HF.beta_orbital_space() (built-in function)
psi4.HF.Ca() (built-in function)
psi4.HF.Ca_subset() (built-in function)
psi4.HF.Cb() (built-in function)
psi4.HF.Cb_subset() (built-in function)
psi4.HF.compute_energy() (built-in function)
psi4.HF.compute_gradient() (built-in function)
psi4.HF.Da() (built-in function)
psi4.HF.Db() (built-in function)
psi4.HF.deep_copy() (built-in function)
psi4.HF.doccpi() (built-in function)
psi4.HF.energy() (built-in function)
psi4.HF.epsilon_a() (built-in function)
psi4.HF.epsilon_a_subset() (built-in function)
psi4.HF.epsilon_b() (built-in function)
psi4.HF.epsilon_b_subset() (built-in function)
psi4.HF.Fa() (built-in function)
psi4.HF.Fb() (built-in function)
psi4.HF.frequencies() (built-in function)
psi4.HF.frzcpi() (built-in function)
psi4.HF.frzvpi() (built-in function)
psi4.HF.gradient() (built-in function)
psi4.HF.hessian() (built-in function)
psi4.HF.molecule() (built-in function)
psi4.HF.nalpha() (built-in function)
psi4.HF.nalphapi() (built-in function)
psi4.HF.name() (built-in function)
psi4.HF.nbeta() (built-in function)
psi4.HF.nbetapi() (built-in function)
psi4.HF.nfrzc() (built-in function)
psi4.HF.nirrep() (built-in function)
psi4.HF.nmo() (built-in function)
psi4.HF.nmopi() (built-in function)
psi4.HF.normalmodes() (built-in function)
psi4.HF.nso() (built-in function)
psi4.HF.nsopi() (built-in function)
psi4.HF.occupation_a() (built-in function)
psi4.HF.occupation_b() (built-in function)
psi4.HF.reference_wavefunction() (built-in function)
psi4.HF.same_a_b_dens() (built-in function)
psi4.HF.same_a_b_orbs() (built-in function)
psi4.HF.semicanonicalize() (built-in function)
psi4.HF.set_frequencies() (built-in function)
psi4.HF.set_gradient() (built-in function)
psi4.HF.set_hessian() (built-in function)
psi4.HF.set_reference_wavefunction() (built-in function)
psi4.HF.shallow_copy() (built-in function)
psi4.HF.sobasisset() (built-in function)
psi4.HF.soccpi() (built-in function)
psi4.HF.X() (built-in function)
psi4.IDAMAX() (built-in function)
psi4.IntegralFactory.ao_angular_momentum() (built-in function)
psi4.IntegralFactory.ao_dipole() (built-in function)
psi4.IntegralFactory.ao_kinetic() (built-in function)
psi4.IntegralFactory.ao_multipoles() (built-in function)
psi4.IntegralFactory.ao_nabla() (built-in function)
psi4.IntegralFactory.ao_overlap() (built-in function)
psi4.IntegralFactory.ao_potential() (built-in function)
psi4.IntegralFactory.ao_pseudospectral() (built-in function)
psi4.IntegralFactory.ao_quadrupole() (built-in function)
psi4.IntegralFactory.ao_traceless_quadrupole() (built-in function)
psi4.IntegralFactory.electric_field() (built-in function)
psi4.IntegralFactory.electrostatic() (built-in function)
psi4.IntegralFactory.erf_complement_eri() (built-in function)
psi4.IntegralFactory.erf_eri() (built-in function)
psi4.IntegralFactory.eri() (built-in function)
psi4.IntegralFactory.f12() (built-in function)
psi4.IntegralFactory.f12_double_commutator() (built-in function)
psi4.IntegralFactory.f12_squared() (built-in function)
psi4.IntegralFactory.f12g12() (built-in function)
psi4.IntegralFactory.overlap_3c() (built-in function)
psi4.IntegralFactory.shells_iterator() (built-in function)
psi4.IntegralFactory.so_multipoles() (built-in function)
psi4.IntegralFactory.so_overlap() (built-in function)
psi4.IntVector.dim() (built-in function)
psi4.IntVector.get() (built-in function)
psi4.IntVector.nirrep() (built-in function)
psi4.IntVector.print_out() (built-in function)
psi4.IntVector.set() (built-in function)
psi4.IO.change_file_namespace() (built-in function)
psi4.IO.close() (built-in function)
psi4.IO.get_default_namespace() (built-in function)
psi4.IO.open() (built-in function)
psi4.IO.open_check() (built-in function)
psi4.IO.rehash() (built-in function)
psi4.IO.set_default_namespace() (built-in function)
psi4.IO.set_pid() (built-in function)
psi4.IO.shared_object() (built-in function)
psi4.IO.state() (built-in function)
psi4.IO.tocclean() (built-in function)
psi4.IO.tocprint() (built-in function)
psi4.IO.tocwrite() (built-in function)
psi4.IOManager.crashclean() (built-in function)
psi4.IOManager.get_default_path() (built-in function)
psi4.IOManager.get_file_path() (built-in function)
psi4.IOManager.mark_file_for_retention() (built-in function)
psi4.IOManager.print_out() (built-in function)
psi4.IOManager.psiclean() (built-in function)
psi4.IOManager.set_default_path() (built-in function)
psi4.IOManager.set_specific_path() (built-in function)
psi4.IOManager.set_specific_retention() (built-in function)
psi4.IOManager.shared_object() (built-in function)
psi4.IOManager.write_scratch_file() (built-in function)
psi4.JK.build_JK() (built-in function)
psi4.JK.C_left() (built-in function)
psi4.JK.C_right() (built-in function)
psi4.JK.compute() (built-in function)
psi4.JK.D() (built-in function)
psi4.JK.finalize() (built-in function)
psi4.JK.initialize() (built-in function)
psi4.JK.J() (built-in function)
psi4.JK.K() (built-in function)
psi4.JK.print_header() (built-in function)
psi4.JK.wK() (built-in function)
psi4.KineticInt.basis() (built-in function)
psi4.KineticInt.basis1() (built-in function)
psi4.KineticInt.basis2() (built-in function)
psi4.KineticInt.compute_shell() (built-in function)
psi4.KineticInt.origin() (built-in function)
psi4.KineticInt.py_buffer() (built-in function)
psi4.KineticInt.py_buffer_object() (built-in function)
psi4.KineticInt.set_enable_pybuffer() (built-in function)
psi4.LaplaceDenominator.denominator_occ() (built-in function)
psi4.LaplaceDenominator.denominator_vir() (built-in function)
psi4.legacy_wavefunction() (built-in function)
psi4.libfock() (built-in function)
psi4.LibParallelHelper.AddTask() (built-in function)
psi4.LibParallelHelper.Begin() (built-in function)
psi4.LibParallelHelper.Done() (built-in function)
psi4.LibParallelHelper.MakeJob() (built-in function)
psi4.LibParallelHelper.Next() (built-in function)
psi4.LibParallelHelper.Synch() (built-in function)
psi4.Localizer.build() (built-in function)
psi4.Localizer.converged() (built-in function)
psi4.Localizer.L() (built-in function)
psi4.Localizer.localize() (built-in function)
psi4.Localizer.U() (built-in function)
psi4.Matrix.accumulate_product() (built-in function)
psi4.Matrix.add() (built-in function)
psi4.Matrix.add_and_orthogonalize_row() (built-in function)
psi4.Matrix.array_interfaces() (built-in function)
psi4.Matrix.back_transform() (built-in function)
psi4.Matrix.canonical_orthogonalization() (built-in function)
psi4.Matrix.cholesky_factorize() (built-in function)
psi4.Matrix.clone() (built-in function)
psi4.Matrix.coldim() (built-in function)
psi4.Matrix.cols() (built-in function)
psi4.Matrix.copy_lower_to_upper() (built-in function)
psi4.Matrix.copy_upper_to_lower() (built-in function)
psi4.Matrix.diagonalize() (built-in function)
psi4.Matrix.doublet() (built-in function)
psi4.Matrix.from_array() (built-in function)
psi4.Matrix.gemm() (built-in function)
psi4.Matrix.get() (built-in function)
psi4.Matrix.identity() (built-in function)
psi4.Matrix.invert() (built-in function)
psi4.Matrix.load() (built-in function)
psi4.Matrix.load_mpqc() (built-in function)
psi4.Matrix.name() (built-in function)
psi4.Matrix.nirrep() (built-in function)
psi4.Matrix.partial_cholesky_factorize() (built-in function)
psi4.Matrix.power() (built-in function)
psi4.Matrix.print_out() (built-in function)
psi4.Matrix.project_out() (built-in function)
psi4.Matrix.remove_symmetry() (built-in function)
psi4.Matrix.rms() (built-in function)
psi4.Matrix.rowdim() (built-in function)
psi4.Matrix.rows() (built-in function)
psi4.Matrix.save() (built-in function)
psi4.Matrix.scale() (built-in function)
psi4.Matrix.scale_column() (built-in function)
psi4.Matrix.scale_row() (built-in function)
psi4.Matrix.schmidt() (built-in function)
psi4.Matrix.set() (built-in function)
psi4.Matrix.set_name() (built-in function)
psi4.Matrix.subtract() (built-in function)
psi4.Matrix.sum_of_squares() (built-in function)
psi4.Matrix.symmetrize_gradient() (built-in function)
psi4.Matrix.symmetry() (built-in function)
psi4.Matrix.to_array() (built-in function)
psi4.Matrix.trace() (built-in function)
psi4.Matrix.transform() (built-in function)
psi4.Matrix.vector_dot() (built-in function)
psi4.Matrix.zero() (built-in function)
psi4.Matrix.zero_diagonal() (built-in function)
psi4.Matrix.zero_lower() (built-in function)
psi4.Matrix.zero_upper() (built-in function)
psi4.matrix_vector.append() (built-in function)
psi4.matrix_vector.extend() (built-in function)
psi4.MatrixFactory.create_matrix() (built-in function)
psi4.MatrixFactory.shared_object() (built-in function)
psi4.mcscf() (built-in function)
psi4.MintsHelper.ao_angular_momentum() (built-in function)
psi4.MintsHelper.ao_erf_eri() (built-in function)
psi4.MintsHelper.ao_eri() (built-in function)
psi4.MintsHelper.ao_eri_shell() (built-in function)
psi4.MintsHelper.ao_f12() (built-in function)
psi4.MintsHelper.ao_f12_double_commutator() (built-in function)
psi4.MintsHelper.ao_f12_scaled() (built-in function)
psi4.MintsHelper.ao_f12_squared() (built-in function)
psi4.MintsHelper.ao_f12g12() (built-in function)
psi4.MintsHelper.ao_kinetic() (built-in function)
psi4.MintsHelper.ao_nabla() (built-in function)
psi4.MintsHelper.ao_overlap() (built-in function)
psi4.MintsHelper.ao_potential() (built-in function)
psi4.MintsHelper.basisset() (built-in function)
psi4.MintsHelper.cdsalcs() (built-in function)
psi4.MintsHelper.factory() (built-in function)
psi4.MintsHelper.integral() (built-in function)
psi4.MintsHelper.integrals() (built-in function)
psi4.MintsHelper.integrals_erf() (built-in function)
psi4.MintsHelper.integrals_erfc() (built-in function)
psi4.MintsHelper.mo_erf_eri() (built-in function)
psi4.MintsHelper.mo_eri() (built-in function)
psi4.MintsHelper.mo_f12() (built-in function)
psi4.MintsHelper.mo_f12_double_commutator() (built-in function)
psi4.MintsHelper.mo_f12_squared() (built-in function)
psi4.MintsHelper.mo_f12g12() (built-in function)
psi4.MintsHelper.mo_spin_eri() (built-in function)
psi4.MintsHelper.mo_transform() (built-in function)
psi4.MintsHelper.one_electron_integrals() (built-in function)
psi4.MintsHelper.petite_list() (built-in function)
psi4.MintsHelper.petite_list1() (built-in function)
psi4.MintsHelper.play() (built-in function)
psi4.MintsHelper.so_angular_momentum() (built-in function)
psi4.MintsHelper.so_dipole() (built-in function)
psi4.MintsHelper.so_kinetic() (built-in function)
psi4.MintsHelper.so_nabla() (built-in function)
psi4.MintsHelper.so_overlap() (built-in function)
psi4.MintsHelper.so_potential() (built-in function)
psi4.MintsHelper.so_quadrupole() (built-in function)
psi4.MintsHelper.so_traceless_quadrupole() (built-in function)
psi4.MintsHelper.sobasisset() (built-in function)
psi4.MoldenWriter.write() (built-in function)
psi4.MoldenWriter.writeNO() (built-in function)
psi4.Molecule.activate_all_fragments() (built-in function)
psi4.Molecule.add_atom() (built-in function)
psi4.Molecule.atom_at_position() (built-in function)
psi4.Molecule.BFS() (built-in function)
psi4.Molecule.center_of_mass() (built-in function)
psi4.Molecule.charge() (built-in function)
psi4.Molecule.clone() (built-in function)
psi4.Molecule.create_molecule_from_string() (built-in function)
psi4.Molecule.create_psi4_string_from_molecule() (built-in function)
psi4.Molecule.deactivate_all_fragments() (built-in function)
psi4.Molecule.extract_subsets() (built-in function)
psi4.Molecule.find_point_group() (built-in function)
psi4.Molecule.fix_com() (built-in function)
psi4.Molecule.fix_orientation() (built-in function)
psi4.Molecule.form_symmetry_information() (built-in function)
psi4.Molecule.geometry() (built-in function)
psi4.Molecule.get_full_point_group() (built-in function)
psi4.Molecule.get_variable() (built-in function)
psi4.Molecule.is_variable() (built-in function)
psi4.Molecule.label() (built-in function)
psi4.Molecule.mass() (built-in function)
psi4.Molecule.molecular_charge() (built-in function)
psi4.Molecule.move_to_com() (built-in function)
psi4.Molecule.multiplicity() (built-in function)
psi4.Molecule.name() (built-in function)
psi4.Molecule.natom() (built-in function)
psi4.Molecule.nfragments() (built-in function)
psi4.Molecule.nuclear_repulsion_energy() (built-in function)
psi4.Molecule.point_group() (built-in function)
psi4.Molecule.print_cluster() (built-in function)
psi4.Molecule.print_in_input_format() (built-in function)
psi4.Molecule.print_out() (built-in function)
psi4.Molecule.print_out_in_angstrom() (built-in function)
psi4.Molecule.print_out_in_bohr() (built-in function)
psi4.Molecule.reinterpret_coordentry() (built-in function)
psi4.Molecule.reset_point_group() (built-in function)
psi4.Molecule.rotational_constants() (built-in function)
psi4.Molecule.run_dftd3() (built-in function)
psi4.Molecule.save_string_xyz() (built-in function)
psi4.Molecule.save_string_xyz_file() (built-in function)
psi4.Molecule.save_xyz_file() (built-in function)
psi4.Molecule.schoenflies_symbol() (built-in function)
psi4.Molecule.set_active_fragment() (built-in function)
psi4.Molecule.set_active_fragments() (built-in function)
psi4.Molecule.set_basis_all_atoms() (built-in function)
psi4.Molecule.set_basis_by_label() (built-in function)
psi4.Molecule.set_basis_by_symbol() (built-in function)
psi4.Molecule.set_geometry() (built-in function)
psi4.Molecule.set_ghost_fragment() (built-in function)
psi4.Molecule.set_ghost_fragments() (built-in function)
psi4.Molecule.set_mass() (built-in function)
psi4.Molecule.set_molecular_charge() (built-in function)
psi4.Molecule.set_multiplicity() (built-in function)
psi4.Molecule.set_name() (built-in function)
psi4.Molecule.set_point_group() (built-in function)
psi4.Molecule.set_variable() (built-in function)
psi4.Molecule.symbol() (built-in function)
psi4.Molecule.symmetrize() (built-in function)
psi4.Molecule.translate() (built-in function)
psi4.Molecule.units() (built-in function)
psi4.Molecule.update_geometry() (built-in function)
psi4.Molecule.x() (built-in function)
psi4.Molecule.y() (built-in function)
psi4.Molecule.Z() (built-in function)
psi4.Molecule.z() (built-in function)
psi4.mrcc_generate_input() (built-in function)
psi4.mrcc_load_densities() (built-in function)
psi4.MultipoleInt.basis() (built-in function)
psi4.MultipoleInt.basis1() (built-in function)
psi4.MultipoleInt.basis2() (built-in function)
psi4.MultipoleInt.compute_shell() (built-in function)
psi4.MultipoleInt.origin() (built-in function)
psi4.MultipoleInt.py_buffer() (built-in function)
psi4.MultipoleInt.py_buffer_object() (built-in function)
psi4.MultipoleInt.set_enable_pybuffer() (built-in function)
psi4.MultipoleSymmetry.create_matrices() (built-in function)
psi4.NablaInt.basis() (built-in function)
psi4.NablaInt.basis1() (built-in function)
psi4.NablaInt.basis2() (built-in function)
psi4.NablaInt.compute_shell() (built-in function)
psi4.NablaInt.origin() (built-in function)
psi4.NablaInt.py_buffer() (built-in function)
psi4.NablaInt.py_buffer_object() (built-in function)
psi4.NablaInt.set_enable_pybuffer() (built-in function)
psi4.NBOWriter.write() (built-in function)
psi4.new_wavefunction() (built-in function)
psi4.nthread() (built-in function)
psi4.nuclear_dipole() (built-in function)
psi4.occ() (built-in function)
psi4.OEProp.add() (built-in function)
psi4.OEProp.clear() (built-in function)
psi4.OEProp.compute() (built-in function)
psi4.OEProp.set_Da_ao() (built-in function)
psi4.OEProp.set_Da_mo() (built-in function)
psi4.OEProp.set_Da_so() (built-in function)
psi4.OEProp.set_Db_ao() (built-in function)
psi4.OEProp.set_Db_mo() (built-in function)
psi4.OEProp.set_Db_so() (built-in function)
psi4.OEProp.set_title() (built-in function)
psi4.OneBodyAOInt.basis() (built-in function)
psi4.OneBodyAOInt.basis1() (built-in function)
psi4.OneBodyAOInt.basis2() (built-in function)
psi4.OneBodyAOInt.compute_shell() (built-in function)
psi4.OneBodyAOInt.origin() (built-in function)
psi4.OneBodyAOInt.py_buffer() (built-in function)
psi4.OneBodyAOInt.py_buffer_object() (built-in function)
psi4.OneBodyAOInt.set_enable_pybuffer() (built-in function)
psi4.opt_clean() (built-in function)
psi4.optking() (built-in function)
psi4.OrbitalSpace.basisset() (built-in function)
psi4.OrbitalSpace.build_cabs_space() (built-in function)
psi4.OrbitalSpace.build_ri_space() (built-in function)
psi4.OrbitalSpace.C() (built-in function)
psi4.OrbitalSpace.dim() (built-in function)
psi4.OrbitalSpace.evals() (built-in function)
psi4.OrbitalSpace.id() (built-in function)
psi4.OrbitalSpace.integral() (built-in function)
psi4.OrbitalSpace.name() (built-in function)
psi4.OrbitalSpace.nirrep() (built-in function)
psi4.OrbitalSpace.print_out() (built-in function)
psi4.outfile_name() (built-in function)
psi4.OverlapInt.basis() (built-in function)
psi4.OverlapInt.basis1() (built-in function)
psi4.OverlapInt.basis2() (built-in function)
psi4.OverlapInt.compute_shell() (built-in function)
psi4.OverlapInt.origin() (built-in function)
psi4.OverlapInt.py_buffer() (built-in function)
psi4.OverlapInt.py_buffer_object() (built-in function)
psi4.OverlapInt.set_enable_pybuffer() (built-in function)
psi4.PetiteList.aotoso() (built-in function)
psi4.PetiteList.print() (built-in function)
psi4.PetiteList.sotoao() (built-in function)
psi4.plugin() (built-in function)
psi4.plugin_close() (built-in function)
psi4.plugin_close_all() (built-in function)
psi4.plugin_load() (built-in function)
psi4.PMLocalizer.build() (built-in function)
psi4.PMLocalizer.converged() (built-in function)
psi4.PMLocalizer.L() (built-in function)
psi4.PMLocalizer.localize() (built-in function)
psi4.PMLocalizer.U() (built-in function)
psi4.PointGroup.symbol() (built-in function)
psi4.PotentialInt.basis() (built-in function)
psi4.PotentialInt.basis1() (built-in function)
psi4.PotentialInt.basis2() (built-in function)
psi4.PotentialInt.compute_shell() (built-in function)
psi4.PotentialInt.origin() (built-in function)
psi4.PotentialInt.py_buffer() (built-in function)
psi4.PotentialInt.py_buffer_object() (built-in function)
psi4.PotentialInt.set_enable_pybuffer() (built-in function)
psi4.prepare_options_for_module() (built-in function)
psi4.print_global_options() (built-in function)
psi4.print_options() (built-in function)
psi4.print_out() (built-in function)
psi4.print_variables() (built-in function)
psi4.Process.environment() (built-in function)
psi4.PseudospectralInt.basis() (built-in function)
psi4.PseudospectralInt.basis1() (built-in function)
psi4.PseudospectralInt.basis2() (built-in function)
psi4.PseudospectralInt.compute_shell() (built-in function)
psi4.PseudospectralInt.origin() (built-in function)
psi4.PseudospectralInt.py_buffer() (built-in function)
psi4.PseudospectralInt.py_buffer_object() (built-in function)
psi4.PseudospectralInt.set_enable_pybuffer() (built-in function)
psi4.PseudoTrial.getA() (built-in function)
psi4.PseudoTrial.getI() (built-in function)
psi4.PseudoTrial.getIPS() (built-in function)
psi4.PseudoTrial.getQ() (built-in function)
psi4.PseudoTrial.getR() (built-in function)
psi4.psi_top_srcdir() (built-in function)
psi4.psimrcc() (built-in function)
psi4.PsiReturnType.Balk() (built-in function)
psi4.PsiReturnType.bit_length() (built-in function)
psi4.PsiReturnType.conjugate() (built-in function)
psi4.PsiReturnType.denominator() (built-in function)
psi4.PsiReturnType.EndLoop() (built-in function)
psi4.PsiReturnType.Failure() (built-in function)
psi4.PsiReturnType.imag() (built-in function)
psi4.PsiReturnType.name() (built-in function)
psi4.PsiReturnType.names() (built-in function)
psi4.PsiReturnType.numerator() (built-in function)
psi4.PsiReturnType.real() (built-in function)
psi4.PsiReturnType.Success() (built-in function)
psi4.PsiReturnType.values() (built-in function)
psi4.QuadrupoleInt.basis() (built-in function)
psi4.QuadrupoleInt.basis1() (built-in function)
psi4.QuadrupoleInt.basis2() (built-in function)
psi4.QuadrupoleInt.compute_shell() (built-in function)
psi4.QuadrupoleInt.origin() (built-in function)
psi4.QuadrupoleInt.py_buffer() (built-in function)
psi4.QuadrupoleInt.py_buffer_object() (built-in function)
psi4.QuadrupoleInt.set_enable_pybuffer() (built-in function)
psi4.reopen_outfile() (built-in function)
psi4.revoke_global_option_changed() (built-in function)
psi4.revoke_local_option_changed() (built-in function)
psi4.RHF.add_postiteration_callback() (built-in function)
psi4.RHF.add_preiteration_callback() (built-in function)
psi4.RHF.alpha_orbital_space() (built-in function)
psi4.RHF.aotoso() (built-in function)
psi4.RHF.atomic_point_charges() (built-in function)
psi4.RHF.basisset() (built-in function)
psi4.RHF.beta_orbital_space() (built-in function)
psi4.RHF.Ca() (built-in function)
psi4.RHF.Ca_subset() (built-in function)
psi4.RHF.Cb() (built-in function)
psi4.RHF.Cb_subset() (built-in function)
psi4.RHF.compute_energy() (built-in function)
psi4.RHF.compute_gradient() (built-in function)
psi4.RHF.Da() (built-in function)
psi4.RHF.Db() (built-in function)
psi4.RHF.deep_copy() (built-in function)
psi4.RHF.doccpi() (built-in function)
psi4.RHF.energy() (built-in function)
psi4.RHF.epsilon_a() (built-in function)
psi4.RHF.epsilon_a_subset() (built-in function)
psi4.RHF.epsilon_b() (built-in function)
psi4.RHF.epsilon_b_subset() (built-in function)
psi4.RHF.Fa() (built-in function)
psi4.RHF.Fb() (built-in function)
psi4.RHF.frequencies() (built-in function)
psi4.RHF.frzcpi() (built-in function)
psi4.RHF.frzvpi() (built-in function)
psi4.RHF.gradient() (built-in function)
psi4.RHF.hessian() (built-in function)
psi4.RHF.molecule() (built-in function)
psi4.RHF.nalpha() (built-in function)
psi4.RHF.nalphapi() (built-in function)
psi4.RHF.name() (built-in function)
psi4.RHF.nbeta() (built-in function)
psi4.RHF.nbetapi() (built-in function)
psi4.RHF.nfrzc() (built-in function)
psi4.RHF.nirrep() (built-in function)
psi4.RHF.nmo() (built-in function)
psi4.RHF.nmopi() (built-in function)
psi4.RHF.normalmodes() (built-in function)
psi4.RHF.nso() (built-in function)
psi4.RHF.nsopi() (built-in function)
psi4.RHF.occupation_a() (built-in function)
psi4.RHF.occupation_b() (built-in function)
psi4.RHF.reference_wavefunction() (built-in function)
psi4.RHF.same_a_b_dens() (built-in function)
psi4.RHF.same_a_b_orbs() (built-in function)
psi4.RHF.semicanonicalize() (built-in function)
psi4.RHF.set_frequencies() (built-in function)
psi4.RHF.set_gradient() (built-in function)
psi4.RHF.set_hessian() (built-in function)
psi4.RHF.set_reference_wavefunction() (built-in function)
psi4.RHF.shallow_copy() (built-in function)
psi4.RHF.sobasisset() (built-in function)
psi4.RHF.soccpi() (built-in function)
psi4.RHF.X() (built-in function)
psi4.ROHF.add_postiteration_callback() (built-in function)
psi4.ROHF.add_preiteration_callback() (built-in function)
psi4.ROHF.alpha_orbital_space() (built-in function)
psi4.ROHF.aotoso() (built-in function)
psi4.ROHF.atomic_point_charges() (built-in function)
psi4.ROHF.basisset() (built-in function)
psi4.ROHF.beta_orbital_space() (built-in function)
psi4.ROHF.Ca() (built-in function)
psi4.ROHF.Ca_subset() (built-in function)
psi4.ROHF.Cb() (built-in function)
psi4.ROHF.Cb_subset() (built-in function)
psi4.ROHF.compute_energy() (built-in function)
psi4.ROHF.compute_gradient() (built-in function)
psi4.ROHF.Da() (built-in function)
psi4.ROHF.Db() (built-in function)
psi4.ROHF.deep_copy() (built-in function)
psi4.ROHF.doccpi() (built-in function)
psi4.ROHF.energy() (built-in function)
psi4.ROHF.epsilon_a() (built-in function)
psi4.ROHF.epsilon_a_subset() (built-in function)
psi4.ROHF.epsilon_b() (built-in function)
psi4.ROHF.epsilon_b_subset() (built-in function)
psi4.ROHF.Fa() (built-in function)
psi4.ROHF.Fb() (built-in function)
psi4.ROHF.frequencies() (built-in function)
psi4.ROHF.frzcpi() (built-in function)
psi4.ROHF.frzvpi() (built-in function)
psi4.ROHF.gradient() (built-in function)
psi4.ROHF.hessian() (built-in function)
psi4.ROHF.moFa() (built-in function)
psi4.ROHF.moFb() (built-in function)
psi4.ROHF.moFeff() (built-in function)
psi4.ROHF.molecule() (built-in function)
psi4.ROHF.nalpha() (built-in function)
psi4.ROHF.nalphapi() (built-in function)
psi4.ROHF.name() (built-in function)
psi4.ROHF.nbeta() (built-in function)
psi4.ROHF.nbetapi() (built-in function)
psi4.ROHF.nfrzc() (built-in function)
psi4.ROHF.nirrep() (built-in function)
psi4.ROHF.nmo() (built-in function)
psi4.ROHF.nmopi() (built-in function)
psi4.ROHF.normalmodes() (built-in function)
psi4.ROHF.nso() (built-in function)
psi4.ROHF.nsopi() (built-in function)
psi4.ROHF.occupation_a() (built-in function)
psi4.ROHF.occupation_b() (built-in function)
psi4.ROHF.reference_wavefunction() (built-in function)
psi4.ROHF.same_a_b_dens() (built-in function)
psi4.ROHF.same_a_b_orbs() (built-in function)
psi4.ROHF.semicanonicalize() (built-in function)
psi4.ROHF.set_frequencies() (built-in function)
psi4.ROHF.set_gradient() (built-in function)
psi4.ROHF.set_hessian() (built-in function)
psi4.ROHF.set_reference_wavefunction() (built-in function)
psi4.ROHF.shallow_copy() (built-in function)
psi4.ROHF.sobasisset() (built-in function)
psi4.ROHF.soccpi() (built-in function)
psi4.ROHF.X() (built-in function)
psi4.run_gdma() (built-in function)
psi4.sapt() (built-in function)
psi4.scatter() (built-in function)
psi4.scf() (built-in function)
psi4.scfgrad() (built-in function)
psi4.scfhess() (built-in function)
psi4.set_active_molecule() (built-in function)
psi4.set_array_variable() (built-in function)
psi4.set_efp_torque() (built-in function)
psi4.set_frequencies() (built-in function)
psi4.set_global_option() (built-in function)
psi4.set_global_option_python() (built-in function)
psi4.set_gradient() (built-in function)
psi4.set_legacy_molecule() (built-in function)
psi4.set_legacy_wavefunction() (built-in function)
psi4.set_local_option() (built-in function)
psi4.set_local_option_python() (built-in function)
psi4.set_memory() (built-in function)
psi4.set_nthread() (built-in function)
psi4.set_parent_symmetry() (built-in function)
psi4.set_variable() (built-in function)
psi4.SOBasisSet.petite_list() (built-in function)
psi4.SuperFunctional.add_c_functional() (built-in function)
psi4.SuperFunctional.add_x_functional() (built-in function)
psi4.SuperFunctional.allocate() (built-in function)
psi4.SuperFunctional.ansatz() (built-in function)
psi4.SuperFunctional.blank() (built-in function)
psi4.SuperFunctional.build() (built-in function)
psi4.SuperFunctional.c_alpha() (built-in function)
psi4.SuperFunctional.c_functional() (built-in function)
psi4.SuperFunctional.c_omega() (built-in function)
psi4.SuperFunctional.c_os_alpha() (built-in function)
psi4.SuperFunctional.c_ss_alpha() (built-in function)
psi4.SuperFunctional.citation() (built-in function)
psi4.SuperFunctional.deriv() (built-in function)
psi4.SuperFunctional.description() (built-in function)
psi4.SuperFunctional.dispersion() (built-in function)
psi4.SuperFunctional.is_c_hybrid() (built-in function)
psi4.SuperFunctional.is_c_lrc() (built-in function)
psi4.SuperFunctional.is_c_scs_hybrid() (built-in function)
psi4.SuperFunctional.is_gga() (built-in function)
psi4.SuperFunctional.is_meta() (built-in function)
psi4.SuperFunctional.is_x_hybrid() (built-in function)
psi4.SuperFunctional.is_x_lrc() (built-in function)
psi4.SuperFunctional.max_points() (built-in function)
psi4.SuperFunctional.name() (built-in function)
psi4.SuperFunctional.print_detail() (built-in function)
psi4.SuperFunctional.print_out() (built-in function)
psi4.SuperFunctional.set_c_alpha() (built-in function)
psi4.SuperFunctional.set_c_omega() (built-in function)
psi4.SuperFunctional.set_c_os_alpha() (built-in function)
psi4.SuperFunctional.set_c_ss_alpha() (built-in function)
psi4.SuperFunctional.set_citation() (built-in function)
psi4.SuperFunctional.set_deriv() (built-in function)
psi4.SuperFunctional.set_description() (built-in function)
psi4.SuperFunctional.set_dispersion() (built-in function)
psi4.SuperFunctional.set_max_points() (built-in function)
psi4.SuperFunctional.set_name() (built-in function)
psi4.SuperFunctional.set_x_alpha() (built-in function)
psi4.SuperFunctional.set_x_omega() (built-in function)
psi4.SuperFunctional.test_functional() (built-in function)
psi4.SuperFunctional.value() (built-in function)
psi4.SuperFunctional.x_alpha() (built-in function)
psi4.SuperFunctional.x_functional() (built-in function)
psi4.SuperFunctional.x_omega() (built-in function)
psi4.SymmetryOperation.c2_x() (built-in function)
psi4.SymmetryOperation.c2_y() (built-in function)
psi4.SymmetryOperation.c2_z() (built-in function)
psi4.SymmetryOperation.E() (built-in function)
psi4.SymmetryOperation.i() (built-in function)
psi4.SymmetryOperation.operate() (built-in function)
psi4.SymmetryOperation.rotate_n() (built-in function)
psi4.SymmetryOperation.rotate_theta() (built-in function)
psi4.SymmetryOperation.sigma_xy() (built-in function)
psi4.SymmetryOperation.sigma_xz() (built-in function)
psi4.SymmetryOperation.sigma_yz() (built-in function)
psi4.SymmetryOperation.trace() (built-in function)
psi4.SymmetryOperation.transform() (built-in function)
psi4.SymmetryOperation.transpose() (built-in function)
psi4.SymmetryOperation.unit() (built-in function)
psi4.SymmetryOperation.zero() (built-in function)
psi4.thermo() (built-in function)
psi4.ThreeCenterOverlapInt.compute_shell() (built-in function)
psi4.ThreeCenterOverlapInt.py_buffer_object() (built-in function)
psi4.ThreeCenterOverlapInt.set_enable_pybuffer() (built-in function)
psi4.TracelessQuadrupoleInt.basis() (built-in function)
psi4.TracelessQuadrupoleInt.basis1() (built-in function)
psi4.TracelessQuadrupoleInt.basis2() (built-in function)
psi4.TracelessQuadrupoleInt.compute_shell() (built-in function)
psi4.TracelessQuadrupoleInt.origin() (built-in function)
psi4.TracelessQuadrupoleInt.py_buffer() (built-in function)
psi4.TracelessQuadrupoleInt.py_buffer_object() (built-in function)
psi4.TracelessQuadrupoleInt.set_enable_pybuffer() (built-in function)
psi4.transqt2() (built-in function)
psi4.TwoBodyAOInt.compute_shell() (built-in function)
psi4.TwoBodyAOInt.py_buffer() (built-in function)
psi4.TwoBodyAOInt.py_buffer_object() (built-in function)
psi4.TwoBodyAOInt.set_enable_pybuffer() (built-in function)
psi4.TwoElectronInt.compute_shell() (built-in function)
psi4.TwoElectronInt.py_buffer() (built-in function)
psi4.TwoElectronInt.py_buffer_object() (built-in function)
psi4.TwoElectronInt.set_enable_pybuffer() (built-in function)
psi4.Vector.array_interfaces() (built-in function)
psi4.Vector.dim() (built-in function)
psi4.Vector.from_array() (built-in function)
psi4.Vector.get() (built-in function)
psi4.Vector.nirrep() (built-in function)
psi4.Vector.print_out() (built-in function)
psi4.Vector.scale() (built-in function)
psi4.Vector.set() (built-in function)
psi4.Vector.to_array() (built-in function)
psi4.Vector3.cross() (built-in function)
psi4.Vector3.distance() (built-in function)
psi4.Vector3.dot() (built-in function)
psi4.Vector3.norm() (built-in function)
psi4.Vector3.normalize() (built-in function)
psi4.vector_of_doubles.append() (built-in function)
psi4.vector_of_doubles.extend() (built-in function)
psi4.version() (built-in function)
psi4.Wavefunction.add_postiteration_callback() (built-in function)
psi4.Wavefunction.add_preiteration_callback() (built-in function)
psi4.Wavefunction.alpha_orbital_space() (built-in function)
psi4.Wavefunction.aotoso() (built-in function)
psi4.Wavefunction.atomic_point_charges() (built-in function)
psi4.Wavefunction.basisset() (built-in function)
psi4.Wavefunction.beta_orbital_space() (built-in function)
psi4.Wavefunction.Ca() (built-in function)
psi4.Wavefunction.Ca_subset() (built-in function)
psi4.Wavefunction.Cb() (built-in function)
psi4.Wavefunction.Cb_subset() (built-in function)
psi4.Wavefunction.compute_energy() (built-in function)
psi4.Wavefunction.compute_gradient() (built-in function)
psi4.Wavefunction.Da() (built-in function)
psi4.Wavefunction.Db() (built-in function)
psi4.Wavefunction.deep_copy() (built-in function)
psi4.Wavefunction.doccpi() (built-in function)
psi4.Wavefunction.energy() (built-in function)
psi4.Wavefunction.epsilon_a() (built-in function)
psi4.Wavefunction.epsilon_a_subset() (built-in function)
psi4.Wavefunction.epsilon_b() (built-in function)
psi4.Wavefunction.epsilon_b_subset() (built-in function)
psi4.Wavefunction.Fa() (built-in function)
psi4.Wavefunction.Fb() (built-in function)
psi4.Wavefunction.frequencies() (built-in function)
psi4.Wavefunction.frzcpi() (built-in function)
psi4.Wavefunction.frzvpi() (built-in function)
psi4.Wavefunction.gradient() (built-in function)
psi4.Wavefunction.hessian() (built-in function)
psi4.Wavefunction.molecule() (built-in function)
psi4.Wavefunction.nalpha() (built-in function)
psi4.Wavefunction.nalphapi() (built-in function)
psi4.Wavefunction.name() (built-in function)
psi4.Wavefunction.nbeta() (built-in function)
psi4.Wavefunction.nbetapi() (built-in function)
psi4.Wavefunction.nfrzc() (built-in function)
psi4.Wavefunction.nirrep() (built-in function)
psi4.Wavefunction.nmo() (built-in function)
psi4.Wavefunction.nmopi() (built-in function)
psi4.Wavefunction.normalmodes() (built-in function)
psi4.Wavefunction.nso() (built-in function)
psi4.Wavefunction.nsopi() (built-in function)
psi4.Wavefunction.reference_wavefunction() (built-in function)
psi4.Wavefunction.same_a_b_dens() (built-in function)
psi4.Wavefunction.same_a_b_orbs() (built-in function)
psi4.Wavefunction.set_frequencies() (built-in function)
psi4.Wavefunction.set_gradient() (built-in function)
psi4.Wavefunction.set_hessian() (built-in function)
psi4.Wavefunction.set_reference_wavefunction() (built-in function)
psi4.Wavefunction.shallow_copy() (built-in function)
psi4.Wavefunction.sobasisset() (built-in function)
psi4.Wavefunction.soccpi() (built-in function)
psi4.Wavefunction.X() (built-in function)
psi4_list() in module qcdb.molpro2
in module qcdb.psi4
in module qcdb.qchem
psi4rc
PSI_SCRATCH, [1], [2], [3], [4], [5], [6], [7]
PSIDATADIR, [1]
psioh
PSIPATH, [1], [2], [3], [4], [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16], [17]
psirc
PT_ENERGY (PSIMRCC)
PubChem
Publication class in qcdb.modelchems
PUREAM (GLOBALS)
pyconstruct() BasisSet static method
pyconstruct_combined() BasisSet static method
pyprint() BasisSet method
ShellInfo method
pyprint_gamess() ShellInfo method
PYTHONPATH, [1]

Q

QC_COUPLING (DCFT)
QC_MODULE (GLOBALS)
QC_TYPE (DCFT)
qcdb module
qcdb.__init__ module
qcdb.basislist module
qcdb.basislistdunning module
qcdb.basislistother module
qcdb.cfour module
qcdb.cov_radii module
qcdb.dashparam module
qcdb.dbproc module
qcdb.dbwrap module
qcdb.exceptions module
qcdb.interface_dftd3 module
qcdb.jajo module
qcdb.libmintsbasisset module
qcdb.libmintsbasissetparser module
qcdb.libmintscoordentry module
qcdb.libmintsgshell module
qcdb.libmintsmolecule module
qcdb.libmintspointgrp module
qcdb.modelchems module
qcdb.molecule module
qcdb.molpro module
qcdb.molpro2 module
qcdb.molpro_basissets module
qcdb.mpl module
qcdb.oldpymodules module
qcdb.options module
qcdb.orca module
qcdb.orient module
qcdb.p4regex module
qcdb.parker module
qcdb.pdict module
qcdb.periodictable module
qcdb.physconst module
qcdb.psi4 module
qcdb.psiutil module
qcdb.psivardefs module
qcdb.psivarrosetta module
qcdb.qcformat module
qcdb.qchem module
qcdb.subsetgenerator module
qcdb.textables module
qcdb.vecutil module
QcdbException
QCEssential class in qcdb.modelchems
QCHF (DFOCC)
(SCF)
QCISD(T)
QCISD(T)CORRELATIONENERGY
QCISD(T)TOTALENERGY
QCISDCORRELATIONENERGY
QCISDTOTALENERGY
QMEFP_ELST (LIBFRAG)
QMEFP_POL (LIBFRAG)
query_yes_no() in module qcdb.psiutil

R

r() CoordEntry static method
R4S (DETCI)
R_CONVERGENCE (CCENERGY)
(CCEOM)
(CCLAMBDA)
(CCRESPONSE)
(DCFT)
(DETCI)
(DFOCC)
(FNOCC)
(OCC)
(PSIMRCC)
R_POINTS (SCF)
RADIUS (SCF)
RAS1 (GLOBALS)
RAS2 (GLOBALS)
RAS3 (GLOBALS)
RAS34_MAX (DETCI)
RAS3_MAX (DETCI)
RAS4 (GLOBALS)
RAS4_MAX (DETCI)
Reaction class in qcdb.dbwrap
ReactionDatum class in qcdb.dbwrap
READ_SCF_3INDEX (DFOCC)
Reagent class in qcdb.dbwrap
reconcile_options() in module qcdb.options
reconcile_options2() in module qcdb.options
REFERENCE (ADC)
(CCDENSITY)
(CCENERGY)
(CCEOM)
(CCRESPONSE)
(CCSORT)
(CCTRANSORT)
(CCTRIPLES)
(DCFT)
(DETCI)
(MCSCF)
(SCF)
(TRANSQT2)
REFERENCE_SYM (DETCI)
refresh() BasisSet method
REG_PARAM (DFOCC)
REGULARIZATION (DFOCC)
reinterpret_coordentries() LibmintsMolecule method
reinterpret_coordentry() LibmintsMolecule method
REL_BASIS (GLOBALS)
relativistic
RELATIVISTIC (GLOBALS)
RELAX_GUESS_ORBITALS (DCFT)
RELAX_TAU (DCFT)
RELAXED (OCC)
release_symmetry_information() LibmintsMolecule method
REPL_OTF (DETCI)
reset_point_group() LibmintsMolecule method
RESPONSE_ALGORITHM (DCFT)
restart
RESTART (CCENERGY)
(CCLAMBDA)
(CCRESPONSE)
(DETCI)
RESTART_EOM_CC3 (CCEOM)
RESTRICTED_DOCC (GLOBALS)
RESTRICTED_UOCC (GLOBALS)
RFO_FOLLOW_ROOT (OPTKING)
RFO_NORMALIZATION_MAX (OPTKING)
RFO_ROOT (OPTKING)
RGC10 module, [1]
RHF_TRIPLETS (CCEOM)
RMS_DISP_G_CONVERGENCE (OPTKING)
RMS_FORCE_G_CONVERGENCE (OPTKING)
RMS_MOGRAD_CONVERGENCE (DFOCC)
(OCC)
ROOTS_PER_IRREP (ADC)
(CCDENSITY)
(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() SymmetryOperation method
SymRep method
rotational_constants() LibmintsMolecule method
ROTATIONAL_SYMMETRY_NUMBER (THERMO)
rotor_type() LibmintsMolecule method
Molecule method
RSE42 module, [1]
rset() NumberValue method
VariableValue method
RSRFO_ALPHA_MAX (OPTKING)
run() in module interactive
RUN_CCSD (FNOCC)
RUN_CEPA (FNOCC)
run_dftd3() in module qcdb.interface_dftd3, [1]
Molecule method
RUN_MP2 (FNOCC)
RUN_MP3 (FNOCC)
RUN_MP4 (FNOCC)

S

S (DETCI)
S22 module, [1]
S22by5 module, [1]
S66 module, [1]
S66by8 module, [1]
S_ORTHOGONALIZATION (SCF)
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 qcdb.basislist
SAPT
SAPT0
charge-transfer
higher-order
output
theory
SAPT (SCF)
SAPT0_E10 (SAPT)
SAPT0_E20DISP (SAPT)
SAPT0_E20IND (SAPT)
SAPT_LEVEL (SAPT)
SAPT_MEM_CHECK (SAPT)
SAPT_MEM_SAFETY (SAPT)
sapt_psivars() in module qcdb.psivardefs
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_JK (SCF)
save_string_xyz() LibmintsMolecule method
Molecule method
save_to_checkpoint() LibmintsMolecule method
SAVE_UHF_NOS (SCF)
save_xyz() LibmintsMolecule method
scale() in module qcdb.vecutil
SCF
theory
SCF_MEM_SAFETY_FACTOR (SCF)
SCF_TYPE (CPHF)
(SCF)
SCFDIPOLEX
SCFDIPOLEY
SCFDIPOLEZ
SCFQUADRUPOLEXX
SCFQUADRUPOLEXY
SCFQUADRUPOLEXZ
SCFQUADRUPOLEYY
SCFQUADRUPOLEYZ
SCFQUADRUPOLEZZ
SCFTOTALENERGY
SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM)
schoenflies_symbol() LibmintsMolecule method
SCHWARZ_CUTOFF (CPHF)
scratch files
SCS_CCSD (CCENERGY)
(FNOCC)
SCS_CEPA (FNOCC)
SCS_MP2 (CCENERGY)
(FNOCC)
SCS_TYPE (DFOCC)
(OCC)
SCSN_MP2 (CCENERGY)
search_file() in module qcdb.psiutil
segment_color() in module qcdb.mpl
SEKINO (CCLAMBDA)
(CCRESPONSE)
SEM_MAXITER (ADC)
SEMICANONICAL (CCENERGY)
(CCEOM)
(CCSORT)
(CCTRANSORT)
(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_basisset() CoordEntry method
set_com_fixed() LibmintsMolecule method
set_coordinates() CartesianEntry method
ZMatrixEntry method
set_dim() SymRep method
set_fixed() CoordValue method
set_full_geometry() LibmintsMolecule method
set_full_point_group() LibmintsMolecule method
set_function_index() ShellInfo 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_molecular_charge() LibmintsMolecule method
set_multiplicity() LibmintsMolecule method
set_name() BasisSet method
LibmintsMolecule method
set_point_group() LibmintsMolecule method
set_shell() CoordEntry method
set_shell_by_number() LibmintsMolecule method
set_symbol() PointGroup method
set_units() LibmintsMolecule method
set_variable() LibmintsMolecule method
setdefault() OrderedDict method
PreservingDict method
setting
keywords anharmonicity()
keywords cbs()
keywords cp()
keywords database()
keywords energy()
keywords frequency()
keywords general
keywords molecule
keywords optimize()
keywords property()
SF_RESTRICT (DETCI)
shell() BasisSet method
CoordEntry method
shell_on_center() BasisSet method
shell_sorter_am() BasisSet static method
shell_sorter_ncenter() BasisSet static method
shell_to_ao_function() BasisSet method
shell_to_basis_function() BasisSet method
shell_to_center() BasisSet method
ShellInfo class in qcdb.libmintsgshell
shells() CoordEntry method
show() in module qcdb.vecutil
sigma_h() SymRep method
SIGMA_OVERLAP (DETCI)
sigma_xy() SymmetryOperation method
sigma_xz() SymmetryOperation method
SymRep method
sigma_yz() SymmetryOperation method
SymRep method
similar() in module qcdb.libmintspointgrp
single-point
SINGLES_PRINT (CCEOM)
SMALL_CUTOFF (PSIMRCC)
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)
SOS_TYPE (DFOCC)
(OCC)
SOSCF (SCF)
SOSCF_CONV (SCF)
SOSCF_MAX_ITER (SCF)
SOSCF_MIN_ITER (SCF)
SOSCF_PRINT (SCF)
SOSCF_R_START (SCF)
SPINADAPT_ENERGIES (CCENERGY)
SS_E_CONVERGENCE (CCEOM)
SS_R_CONVERGENCE (CCEOM)
SS_SKIP_DIAG (CCEOM)
SS_VECS_PER_ROOT (CCEOM)
SSAPT0_SCALE (FISAPT)
sset Database attribute
WrappedDatabase attribute
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)
string_contrast() in module qcdb.dbwrap
sub() in module qcdb.vecutil
Subset class in qcdb.dbwrap
sym_label() LibmintsMolecule method
symbol() CharacterTable method
CoordEntry method
IrreducibleRepresentation method
LibmintsMolecule method
PointGroup method
symbol_ns() IrreducibleRepresentation method
symm_operation() CharacterTable method
SYMMETRIZE (OCC)
symmetrize() LibmintsMolecule method
symmetry
molecule
symmetry_frame() LibmintsMolecule method
symmetry_from_input() LibmintsMolecule method
SymmetryOperation class in qcdb.libmintspointgrp
SymmetryOperation() SymRep method
SymRep class in qcdb.libmintspointgrp

T

T (THERMO)
T2_COUPLED (CCENERGY)
T3_WS_INCORE (CCENERGY)
(CCEOM)
T_AMPS (CCHBAR)
table_generic() in module qcdb.textables
table_merge_abbr() Database method
table_merge_suppmat() Database method
table_reactions() Database method
table_scrunch() Database method
table_wrapper() Database method
tagl WrappedDatabase attribute
TDHF_MEM_SAFETY_FACTOR (CPHF)
TDM (DETCI)
TDM_PRINT (DETCI)
TDM_WRITE (DETCI)
ternary() in module qcdb.mpl
TEST_B (OPTKING)
test_basis_set() BasisSet static method
TEST_DERIVATIVE_B (OPTKING)
theory
ADC
CC
CI
DCFT
DF-MP2
DFT
OEProp
OLCCD
OMP2
OMP3
Orbital-Optimized Methods
SAPT
SCF
cbs()
THETA_POINTS (SCF)
THICKNESS (SCF)
threading, [1]
threads() in module qcdb.mpl
THREE_PARTICLE (DCFT)
ThreeDatabases class in qcdb.dbwrap
TIKHONOW_MAX (PSIMRCC)
TIKHONOW_OMEGA (DCFT)
(PSIMRCC)
TIKHONOW_TRIPLES (PSIMRCC)
TILE_SZ (SCF)
TPDM (DETCI)
TPDM_ABCD_TYPE (OCC)
TPDM_PRINT (DETCI)
trace() SymmetryOperation method
SymRep method
transform() SymmetryOperation method
SymRep method
transform_coordinates() OrientMols method
transform_coordinates2() OrientMols method
transform_elementlist() OrientMols method
transform_gradient() OrientMols method
transform_vector() OrientMols method
transition state
geometry optimization
translate() LibmintsMolecule method
TRANSLATE_PSI4 (CFOUR)
transpose() in module qcdb.vecutil
SymmetryOperation method
TRIPLES_ALGORITHM (PSIMRCC)
TRIPLES_DIIS (PSIMRCC)
TRIPLES_IABC_TYPE (DFOCC)
TRIPLES_LOW_MEMORY (FNOCC)
TURN_ON_ACTV (MCSCF)
TWO-ELECTRONENERGY
type() CartesianEntry method
NumberValue method
VariableValue method
ZMatrixEntry method

U

UHF_NOONS (SCF)
UNCP-CORRECTED2-BODYINTERACTIONENERGY
unique() LibmintsMolecule method
unit() SymmetryOperation method
SymRep method
units
molecule
UNITS (GLOBALS)
units() LibmintsMolecule method
UPDATE (DETCI)
update() OrderedDict method
PreservingDict method
update_geometry() LibmintsMolecule method
USE_DF_INTS (FNOCC)
USE_SPACE_GROUP (LIBFRAG)
USE_SPIN_SYM (PSIMRCC)
USE_SPIN_SYMMETRY (PSIMRCC)
useful() in module qcdb.dbproc

V

val() in module qcdb.textables
VAL_EX_LEVEL (DETCI)
valerr() in module qcdb.mpl
valid_atom_map() LibmintsMolecule method
ValidationError
values() OrderedDict method
variable_to_string() NumberValue method
VariableValue method
VariableValue class in qcdb.libmintscoordentry
VECS_CC3 (CCEOM)
VECS_PER_ROOT (CCEOM)
vibrational analysis
function call
output
viewitems() OrderedDict method
viewkeys() OrderedDict method
viewvalues() OrderedDict method
visualization, [1]
VMDPATH

W

WABEF_TYPE (DFOCC)
WABEI_LOWDISK (CCHBAR)
WebMO
WFN (CCDENSITY)
(CCENERGY)
(CCEOM)
(CCHBAR)
(CCLAMBDA)
(CCRESPONSE)
(CCSORT)
(CCTRANSORT)
(CCTRIPLES)
(DETCI)
(GLOBALS)
(SCF)
(TRANSQT2)
WFN_IRREP (DMRG)
WFN_MULTP (DMRG)
WFN_SYM (MCSCF)
(PSIMRCC)
WFN_TYPE (DFOCC)
(OCC)
which_comp() CharacterTable method
which_irrep() CharacterTable method
WrappedDatabase class in qcdb.dbwrap
wrapper_autofrag module
write_xyz_files() Database method
WRITER_FILE_LABEL (GLOBALS)

X

x() LibmintsMolecule method
XI (CCDENSITY)
XI_CONNECT (CCDENSITY)
xyz() LibmintsMolecule method
xyz2mol() in module qcdb.parker

Y

y() LibmintsMolecule method

Z

Z() CoordEntry method
LibmintsMolecule method
z() LibmintsMolecule method
ZAPTnCORRELATIONENERGY
ZAPTnTOTALENERGY
zero() in module qcdb.vecutil
SymRep method
SymmetryOperation method
zero_ao_basis_set() BasisSet static method
ZERO_INTERNAL_AMPS (PSIMRCC)
zero_so_basis_set() BasisSet method
ZETA (CCDENSITY)
(CCLAMBDA)
ZMatrixEntry class in qcdb.libmintscoordentry