GLOBALS¶
General¶
BENCH¶
Some codes (DFT) can dump benchmarking data to separate output files
- Type: integer
- Default: 0
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
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.
- Type: boolean
- Default: true
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¶
DIE_IF_NOT_CONVERGED¶
PSI4 dies if energy does not converge.
- Type: boolean
- Default: true
MAT_NUM_COLUMN_PRINT¶
Number of columns to print in calls to Matrix::print_mat.
- Type: integer
- Default: 5