CCSORT

Sorts integrals for efficiency. Called before (non density-fitted) MP2 and coupled cluster computations.

General

AO_BASIS

The algorithm to use for the terms

• Type: string
• Possible Values: NONE, DISK, DIRECT
• Default: NONE

CACHELEVEL

• Type: integer
• Default: 2

EOM_REFERENCE

• Type: string
• Default: RHF

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

• Type: conv double
• Default: 1e-14

KEEP_OEIFILE

Do retain the input one-electron integrals?

• Type: boolean
• Default: false

KEEP_TEIFILE

Do retain the input two-electron integrals?

• Type: boolean
• Default: false

LOCAL

Do ?

• Type: boolean
• Default: false

LOCAL_CORE_CUTOFF

• Type: double
• Default: 0.05

LOCAL_CPHF_CUTOFF

• Type: double
• Default: 0.10

LOCAL_CUTOFF

• Type: double
• Default: 0.02

LOCAL_DOMAIN_MAG

Do ?

• Type: boolean
• Default: false

LOCAL_DOMAIN_POLAR

Do ?

• Type: boolean
• Default: false

LOCAL_DOMAIN_SEP

Do ?

• Type: boolean
• Default: false

LOCAL_FILTER_SINGLES

Do ?

• Type: boolean
• Default: false

LOCAL_METHOD

• Type: string
• Default: WERNER

LOCAL_PAIRDEF

• Type: string
• Default: BP

LOCAL_WEAKP

• Type: string
• Default: NONE

OMEGA

Energy of applied field [au] for dynamic properties

• Type: array
• Default: No Default

PROPERTY

• Type: string
• Default: POLARIZABILITY

REFERENCE

Reference wavefunction type

• Type: string
• Default: RHF

SEMICANONICAL

Convert ROHF MOs to semicanonical MOs

• Type: boolean
• Default: true

Expert

WFN

Wavefunction type

• Type: string
• Default: No Default