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.
Type: conv double
Default: 1e-14
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
WRITE_NOS¶
Do write natural orbitals (molden)
Type: boolean
Default: false
XI¶
Do compute Xi?
Type: boolean
Default: false
ZETA¶
Do use zeta?
Type: boolean
Default: false
Expert¶
OPDM_ONLY¶
For internal use only! Compute the one-particle density matrix, but not the two-particle density matrix.
Type: boolean
Default: false
WFN¶
Wavefunction type
Type: string
Default: SCF
XI_CONNECT¶
Do require \(\bar{H}\) and \(R\) to be connected?
Type: boolean
Default: false