CCDENSITY

Computes the coupled cluster density matrices. Called whenever CC properties and/or gradients are required.

General

AO_BASIS

The algorithm to use for the terms

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

CACHELEVEL

The amount of cacheing of data to perform

• Type: integer
• Default: 2

GAUGE

The type of gauge to use for properties

• Type: string
• Default: LENGTH

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

• Type: conv double
• Default: 1e-14

ONEPDM

Do compute one-particle density matrix?

• Type: boolean
• Default: false

ONEPDM_GRID_CUTOFF

Cutoff (e/A^3) for printing one-particle density matrix values on a grid

• Type: double
• Default: 1.0e-30

ONEPDM_GRID_DUMP

Write one-particle density matrix on a grid to file opdm.dx

• Type: boolean
• Default: false

ONEPDM_GRID_STEPSIZE

Stepsize (Angstrom) for one-particle density matrix values on a grid

• Type: double
• Default: 0.1

OPDM_RELAX

Do relax the one-particle density matrix?

• Type: boolean
• Default: false

PROP_ALL

Compute non-relaxed properties for all excited states.

• Type: boolean
• Default: true

PROP_ROOT

Root number (within its irrep) for computing properties

• Type: integer
• Default: 1

PROP_SYM

The symmetry of states

• Type: integer
• Default: 1

REFERENCE

Reference wavefunction type

• Type: string
• Default: RHF

ROOTS_PER_IRREP

The number of electronic states to computed, per irreducible representation

• Type: array
• Default: No Default

XI

Do compute Xi?

• Type: boolean
• Default: false

ZETA

Do use zeta?

• Type: boolean
• Default: false

Expert

AEL

Do compute the approximate excitation level? See Stanton and Bartlett, JCP, 98, 1993, 7034.

• Type: boolean
• Default: false

WFN

Wavefunction type

• Type: string
• Default: SCF

XI_CONNECT

Do require and to be connected?

• Type: boolean
• Default: false