
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
BENCH¶
Some codes (DFT) can dump benchmarking data to separate output files
- Type: integer
- Default: 0
CC_TYPE¶
The type of integrals to use in coupled cluster computations. DF activates density fitting for the largest integral files, while CONVENTIONAL results in no approximations being made.
- Type: string
- Possible Values: CONVENTIONAL, DF
- Default: CONVENTIONAL
CUBEPROP_BASIS_FUNCTIONS¶
List of desired basis function indices (1-based). All basis functions computed if empty.
- Type: array
- Default: No Default
CUBEPROP_FILEPATH¶
Cube property data filepath
- Type: string
- Default: No Default
CUBEPROP_ORBITALS¶
List of desired orbital indices (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
- Type: array
- Default: No Default
CUBIC_GRID_OVERAGE¶
CubicScalarGrid overages in bohr [O_X, O_Y, O_Z]. Defaults to 2.0 bohr each.
- Type: array
- Default: No Default
CUBIC_GRID_SPACING¶
CubicScalarGrid spacing in bohr [D_X, D_Y, D_Z]. Defaults to 0.2 bohr each.
- Type: array
- Default: No Default
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
will default to freezing the standard default number of core orbitals. For PSI, the standard number of core orbitals is the number of orbitals in the nearest previous noble gas atom. 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)
- Type: string
- Possible Values: FALSE, TRUE
- Default: FALSE
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 support, ERD is used where possible; LibInt is used otherwise.
- Type: string
- Possible Values: ERD, LIBINT
- Default: ERD
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
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
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
PROPERTIES¶
List of properties to compute
- Type: array
- Default: No Default
PROPERTIES_ORIGIN¶
Either a set of 3 coordinates, or a string (see manual) 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
REL_BASIS¶
Whether to uncontract the basis set in a dual basis calculation
- Type: string
- 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
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
UNITS¶
Units used in geometry specification
- Type: string
- Possible Values: BOHR, AU, A.U., ANGSTROMS, ANG, ANGSTROM
- Default: ANGSTROMS
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
DIE_IF_NOT_CONVERGED¶
PSI4 dies if energy does not converge.
- Type: boolean
- Default: true
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
PCM_SCF_TYPE¶
Use total or separate potentials and charges in the PCM-SCF step.
- Type: string
- Possible Values: TOTAL, SEPARATE
- Default: TOTAL
RELATIVISTIC¶
Relativistic Hamiltonian type
- Type: string
- Possible Values: NO, X2C
- Default: NO