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 \(\left\langle VV||VV\right \rangle\) terms

  • Type: string

  • Possible Values: NONE, DISK, DIRECT

  • Default: NONE

CACHELEVEL

The amount of caching of data to perform

  • Type: integer

  • Default: 2

DEBUG

Reproducing energies from densities ?

  • Type: integer

  • Default: 0

GAUGE

The type of gauge to use for properties

  • Type: string

  • Default: LENGTH

INTS_TOLERANCE

Schwarz screening threshold. Mininum absolute value below which TEI are neglected.

ONEPDM

Deprecated and will be removed in 1.7. Use OPDM_ONLY.

ONEPDM_GRID_CUTOFF

Deprecated and will be removed in 1.7. Use OPDM_GRID_CUTOFF.

  • Type: double

  • Default: 1.0e-30

ONEPDM_GRID_DUMP

Deprecated and will be removed in 1.7. Use OPDM_GRID_DUMP.

ONEPDM_GRID_STEPSIZE

Deprecated and will be removed in 1.7. Use OPDM_GRID_STEPSIZE.

  • Type: double

  • Default: 0.1

OPDM_GRID_CUTOFF

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

  • Type: double

  • Default: 1.0e-30

OPDM_GRID_DUMP

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

OPDM_GRID_STEPSIZE

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

  • Type: double

  • Default: 0.1

OPDM_RELAX

Do relax the one-particle density matrix?

PROP_ALL

Compute non-relaxed properties for all excited states.

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

WRITE_NOS

Do write natural orbitals (molden)

XI

Do compute Xi?

ZETA

Do use zeta?

Expert

AEL

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

OPDM_ONLY

For internal use only! Compute the one-particle density matrix, but not the two-particle density matrix.

WFN

Wavefunction type

  • Type: string

  • Default: SCF

XI_CONNECT

Do require \(\bar{H}\) and \(R\) to be connected?