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
CC_TYPE¶
Algorithm to use for CC or CEPA computation (e.g., CCD, CCSD(T), CEPA(3), ACPF). 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
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.
TRUEor1will 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. WithFALSEor0, 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)
- Type: string
- Possible Values: FALSE, TRUE, 1, 0, -1, -2, -3
- 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 or Simint support, change this option to use them; LibInt is used otherwise.
- Type: string
- Possible Values: ERD, LIBINT, SIMINT
- Default: LIBINT
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
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.
- 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
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.
CCENERGYcovers CCHBAR, etc.OCCcovers OCC and DFOCC.
- Type: string
- Possible Values: CCENERGY, DETCI, DFMP2, FNOCC, OCC
- 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
- Default: PK
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
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
RELATIVISTIC¶
Relativistic Hamiltonian type
- Type: string
- Possible Values: NO, X2C
- Default: NO
