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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 \left<VV||VV\right> terms

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

CACHELEVEL

  • Type: integer
  • Default: 2

DIIS

Do use DIIS extrapolation to accelerate convergence?

LOCAL

Do ?

LOCAL_CPHF_CUTOFF

  • Type: double
  • Default: 0.10

LOCAL_CUTOFF

  • Type: double
  • Default: 0.02

LOCAL_FILTER_SINGLES

Do ?

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.

PROP_ROOT

  • Type: integer
  • Default: 1

PROP_SYM

  • Type: integer
  • Default: 1

RESTART

Do ?

ROOTS_PER_IRREP

  • Type: array
  • Default: No Default

R_CONVERGENCE

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

SEKINO

Do ?

ZETA

Expert

JOBTYPE

Type of job being performed

  • Type: string
  • Default: No Default

WFN

Wavefunction type

  • Type: string
  • Default: SCF