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GLOBALS

General

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

CUBIC_GRID_FILEPATH

CubicScalarGrid filepath

  • Type: string
  • 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

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.

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.

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!

MAT_NUM_COLUMN_PRINT

Number of columns to print in calls to Matrix::print_mat.

  • Type: integer
  • Default: 5

WFN

Wavefunction type

  • Type: string
  • Default: SCF