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 heavier elements, there can be some ambiguity in how many core orbitals to freeze; in such cases, SMALL picks the most conservative standard setting (freezes fewer orbitals), and LARGE picks the least conservative standard setting (freezes more orbitals). 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, SMALL, LARGE
• 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

• 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

• Type: array
• Default: No Default

NUM_FROZEN_DOCC

The number of core orbitals to freeze in later correlated computations. FROZEN_DOCC trumps this option

• Type: integer
• Default: 0

NUM_FROZEN_UOCC

The number of virtual orbitals to freeze in later correlated computations. FROZEN_UOCC trumps this option

• 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

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)

• Type: array
• Default: No Default

UNITS

Units used in geometry specification

• Type: string
• Possible Values: BOHR, AU, A.U., ANGSTROMS, ANG, ANGSTROM
• Default: ANGSTROMS

Expert

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

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