GLOBALS¶
General¶
ACTIVE¶
An array giving the number of active orbitals (occupied plus unoccupied) per irrep (shorthand to make MCSCF easier to specify than using RAS keywords)
Type: array
Default: No Default
BASIS_RELATIVISTIC¶
Auxiliary basis set for solving Dirac equation in X2C and DKH calculations. Defaults to decontracted orbital basis.
Type: string
Default: No Default
BENCH¶
Some codes (DFT) can dump benchmarking data to separate output files
Type: integer
Default: 0
BRIANQC_ENABLE¶
Whether to enable using the BrianQC GPU module
Type: boolean
Default: false
CC_TYPE¶
Algorithm to use for CC or CEPA computation (e.g., CCD, CCSD(T), CEPA(3), ACPF, REMP). See Cross-module Redundancies for details.
Type: string
Possible Values: DF, CONV, CD
Default: CONV
CI_TYPE¶
Algorithm to use for CI computation (e.g., CID or CISD). See Cross-module Redundancies for details.
Type: string
Possible Values: CONV
Default: CONV
CUBEPROP_BASIS_FUNCTIONS¶
List of basis function indices for which cube files are generated (1-based). All basis functions computed if empty.
Type: array
Default: No Default
CUBEPROP_FILEPATH¶
Directory to which to write cube files. Default is the input file directory.
Type: string
Default: No Default
CUBEPROP_ISOCONTOUR_THRESHOLD¶
Fraction of density captured by adaptive isocontour values
Type: double
Default: 0.85
CUBEPROP_ORBITALS¶
List of orbital indices for which cube files are generated (1-based, \(+\) for alpha, \(-\) for beta). All orbitals computed if empty.
Type: array
Default: No Default
CUBEPROP_TASKS¶
Properties to compute. Valid tasks include:
DENSITY
- Da, Db, Dt, Ds;ESP
- Dt, ESP;ORBITALS
- Psi_a_N, Psi_b_N;BASIS_FUNCTIONS
- Phi_N;LOL
- LOLa, LOLb;ELF
- ELFa, ELFb;FRONTIER_ORBITALS
- Psi_a_N_HOMO + Psi_a_N_LUMO;DUAL_DESCRIPTOR
- DUAL_N_HOMO-M_LUMO.
Type: array
Default: No Default
CUBIC_GRID_OVERAGE¶
CubicScalarGrid spatial extent in bohr [O_X, O_Y, O_Z]. Defaults to 4.0 bohr each.
Type: array
Default: No Default
CUBIC_GRID_SPACING¶
CubicScalarGrid grid spacing in bohr [D_X, D_Y, D_Z]. Defaults to 0.2 bohr each.
Type: array
Default: No Default
DDX¶
DDX boolean for ddx module
Type: boolean
Default: false
DF_BASIS_CC¶
The density fitting basis to use in coupled cluster computations.
Type: string
Possible Values: basis string
Default: No Default
DOCC¶
An array containing the number of doubly-occupied orbitals per irrep (in Cotton order)
Type: array
Default: No Default
FREEZE_CORE¶
Specifies how many core orbitals to freeze in correlated computations.
TRUE
or1
will default to freezing the previous noble gas shell on each atom. In case of positive charges on fragments, an additional shell may be unfrozen, to ensure there are valence electrons in each fragment. WithFALSE
or0
, no electrons are frozen (with the exception of electrons treated by an ECP). With-1
,-2
, and-3
, the user might request strict freezing of the previous first/second/third noble gas shell on every atom. In this case, when there are no valence electrons, the code raises an exception. More precise control over the number of frozen orbitals can be attained by using the keywords NUM_FROZEN_DOCC (gives the total number of orbitals to freeze, program picks the lowest-energy orbitals) or FROZEN_DOCC (gives the number of orbitals to freeze per irreducible representation) or by the optionPOLICY
in combination with appropriate inputs to FREEZE_CORE_POLICY At present,POLICY
is an experimental option and is subject to change.
Type: string
Possible Values: FALSE, TRUE, 1, 0, -1, -2, -3, POLICY
Default: FALSE
FREEZE_CORE_POLICY¶
NOTE: This is an experimental feature and subject to change! Specifies a custom frozen-core policy on a per-element basis. Input should be a list of integers representing the number of orbitals to freeze for each atomic number MINUS one (so H is 0, He is 1, etc). For example, to specify that elements H-Be should have 0 frozen orbitals, B-Mg should have 1, and Al should have 2, you would provide the input
[0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 2]
. Please make sure to fill in the list up to the highest atomic number included in any calculations. This option is only used if FREEZE_CORE is set toPOLICY
.
Type: array
Default: No Default
FROZEN_DOCC¶
An array containing the number of frozen doubly-occupied orbitals per irrep (these are not excited in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps NUM_FROZEN_DOCC and FREEZE_CORE
Type: array
Default: No Default
FROZEN_UOCC¶
An array containing the number of frozen unoccupied orbitals per irrep (these are not populated in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps NUM_FROZEN_UOCC
Type: array
Default: No Default
INTEGRAL_PACKAGE¶
Integral package to use. If compiled with ERD or Simint support, change this option to use them; LibInt is used otherwise.
Type: string
Possible Values: ERD, LIBINT1, SIMINT, LIBINT2
Default: LIBINT2
LITERAL_CFOUR¶
Text to be passed directly into CFOUR input files. May contain molecule, options, percent blocks, etc. Access through
cfour {...}
block.
Type: string
Default: No Default
MAX_RADIAL_MOMENT¶
Maximum Radial Moment to Calculate
Type: integer
Default: 4
MBIS_D_CONVERGENCE¶
MBIS Convergence Criteria
Type: conv double
Default: 1.0e-8
MBIS_MAXITER¶
Maximum Number of MBIS Iterations
Type: integer
Default: 500
MBIS_PRUNING_SCHEME¶
Pruning scheme for MBIS Grid
Type: string
Default: ROBUST
MBIS_RADIAL_POINTS¶
MBIS Number of Radial Points
Type: integer
Default: 75
MBIS_SPHERICAL_POINTS¶
MBIS Number of Spherical Points
Type: integer
Default: 302
MOLDEN_WITH_VIRTUAL¶
Write all the MOs to the MOLDEN file (true) or discard the unoccupied MOs (false).
Type: boolean
Default: true
MP2_TYPE¶
Algorithm to use for MP2 computation. See Cross-module Redundancies for details.
Type: string
Possible Values: DF, CONV, CD
Default: DF
MP_TYPE¶
Algorithm to use for MPn ( \(n>2\) ) computation (e.g., MP3 or MP2.5 or MP4(SDQ)). See Cross-module Redundancies for details. Since v1.4, default for non-orbital-optimized MP2.5 and MP3 is DF.
Type: string
Possible Values: DF, CONV, CD
Default: CONV
NUM_FROZEN_DOCC¶
The number of core orbitals to freeze in later correlated computations. This trumps FREEZE_CORE
Type: integer
Default: 0
NUM_FROZEN_UOCC¶
The number of virtual orbitals to freeze in later correlated computations.
Type: integer
Default: 0
PCM¶
PCM boolean for pcmsolver module
Type: boolean
Default: false
PE¶
PE boolean for polarizable embedding module
Type: boolean
Default: false
PRINT¶
The amount of information to print to the output file. 1 prints basic information, and higher levels print more information. A value of 5 will print very large amounts of debugging information.
Type: integer
Default: 1
PRINT_NOONS¶
How many NOONS to print – used in libscf_solver/uhf.cc and libmints/oeprop.cc
Type: string
Default: 3
PROPERTIES¶
List of properties to compute
Type: array
Default: No Default
PROPERTIES_ORIGIN¶
Either a set of 3 coordinates or a string describing the origin about which one-electron properties are computed.
Type: array
Default: No Default
PUREAM¶
Do use pure angular momentum basis functions? If not explicitly set, the default comes from the basis set. Cfour Interface: Keyword translates into CFOUR_SPHERICAL
Type: boolean
Default: true
QC_MODULE¶
When several modules can compute the same methods and the default routing is not suitable, this targets a module.
CCENERGY
covers CCHBAR, etc.OCC
covers OCC and DFOCC.
Type: string
Possible Values: CCENERGY, DETCI, DFMP2, FNOCC, OCC, CCT3, BUILTIN, MRCC
Default: No Default
RESTRICTED_DOCC¶
An array giving the number of restricted doubly-occupied orbitals per irrep (not excited in CI wavefunctions, but orbitals can be optimized in MCSCF)
Type: array
Default: No Default
RESTRICTED_UOCC¶
An array giving the number of restricted unoccupied orbitals per irrep (not occupied in CI wavefunctions, but orbitals can be optimized in MCSCF)
Type: array
Default: No Default
SCF_TYPE¶
What algorithm to use for the SCF computation. See Table SCF Convergence & Algorithm for default algorithm for different calculation types.
Type: string
Possible Values: DIRECT, DF, MEM_DF, DISK_DF, PK, OUT_OF_CORE, CD, GTFOCK, COSX, LINK
Default: PK
SCREENING¶
The type of screening used when computing two-electron integrals.
Type: string
Possible Values: SCHWARZ, CSAM, DENSITY
Default: CSAM
SOCC¶
An array containing the number of singly-occupied orbitals per irrep (in Cotton order). The value of DOCC should also be set.
Type: array
Default: No Default
WRITER_FILE_LABEL¶
Base filename for text files written by PSI, such as the MOLDEN output file, the Hessian file, the internal coordinate file, etc. Use the add_str_i function to make this string case sensitive.
Type: string
Default: No Default
Expert¶
CUBIC_BASIS_TOLERANCE¶
CubicScalarGrid basis cutoff.
Type: conv double
Default: 1.0e-12
CUBIC_BLOCK_MAX_POINTS¶
CubicScalarGrid maximum number of grid points per evaluation block.
Type: integer
Default: 1000
DEBUG¶
The amount of information to print to the output file
Type: integer
Default: 0
DERTYPE¶
Derivative level
Type: string
Possible Values: NONE, FIRST, SECOND, RESPONSE
Default: NONE
DIE_IF_NOT_CONVERGED¶
Psi4 dies if energy does not converge.
Type: boolean
Default: true
DKH_ORDER¶
Order of Douglas-Kroll-Hess
Type: integer
Default: 2
EXTERNAL_POTENTIAL_SYMMETRY¶
Assume external fields are arranged so that they have symmetry. It is up to the user to know what to do here. The code does NOT help you out in any way!
Type: boolean
Default: false
MAT_NUM_COLUMN_PRINT¶
Number of columns to print in calls to
Matrix::print_mat
.
Type: integer
Default: 5
PARENT_SYMMETRY¶
For displacements, symmetry (Schoenflies symbol) of ‘parent’ (undisplaced) reference molecule. Internal use only for finite difference.
Type: string
Default: No Default
RAS1¶
An array giving the number of orbitals per irrep for RAS1
Type: array
Default: No Default
RAS2¶
An array giving the number of orbitals per irrep for RAS2
Type: array
Default: No Default
RAS3¶
An array giving the number of orbitals per irrep for RAS3
Type: array
Default: No Default
RAS4¶
An array giving the number of orbitals per irrep for RAS4
Type: array
Default: No Default
RELATIVISTIC¶
Relativistic Hamiltonian type
Type: string
Possible Values: NO, X2C
Default: NO
WFN¶
Wavefunction type
Type: string
Default: SCF