CCLAMBDA

Solves for the Lagrange multipliers, which are needed whenever coupled cluster properties or gradients are requested.

General

ABCD

• Type: string
• Default: NEW

AO_BASIS

The algorithm to use for the terms

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

CACHELEVEL

• Type: integer
• Default: 2

DIIS

Do use DIIS extrapolation to accelerate convergence?

• Type: boolean
• Default: true

LOCAL

Do ?

• Type: boolean
• Default: false

LOCAL_CPHF_CUTOFF

• Type: double
• Default: 0.10

LOCAL_CUTOFF

• Type: double
• Default: 0.02

LOCAL_FILTER_SINGLES

Do ?

• Type: boolean
• Default: true

LOCAL_METHOD

• Type: string
• Default: WERNER

LOCAL_PAIRDEF

• Type: string
• Default: No Default

LOCAL_WEAKP

• Type: string
• Default: NONE

MAXITER

Maximum number of iterations

• Type: integer
• Default: 50

NUM_AMPS_PRINT

• Type: integer
• Default: 10

PROP_ALL

Compute unrelaxed properties for all excited states.

• Type: boolean
• Default: true

PROP_ROOT

• Type: integer
• Default: 1

PROP_SYM

• Type: integer
• Default: 1

RESTART

Do ?

• Type: boolean
• Default: false

ROOTS_PER_IRREP

• Type: array
• Default: No Default

R_CONVERGENCE

Convergence criterion for wavefunction (change) in CC lambda-amplitude equations.

• Type: conv double
• Default: 1e-7

SEKINO

Do ?

• Type: boolean
• Default: false

ZETA

• Type: boolean
• Default: false

Expert

JOBTYPE

Type of job being performed

• Type: string
• Default: No Default

WFN

Wavefunction type

• Type: string
• Default: SCF