CCRESPONSE¶
Performs coupled cluster response property computations.
General¶
CACHELEVEL¶
Cacheing level for libdpd
- Type: integer
- Default: 2
GAUGE¶
Specifies the choice of representation of the electric dipole operator. Acceptable values are LENGTH for the usual length-gauge representation, VELOCITY for the modified velocity-gauge representation in which the static-limit optical rotation tensor is subtracted from the frequency- dependent tensor, or BOTH. Note that, for optical rotation calculations, only the choices of VELOCITY or BOTH will yield origin-independent results.
- Type: string
- Possible Values: LENGTH, VELOCITY, BOTH
- Default: LENGTH
LOCAL_CPHF_CUTOFF¶
- Type: double
- Default: 0.10
LOCAL_CUTOFF¶
- Type: double
- Default: 0.01
LOCAL_FILTER_SINGLES¶
Do ?
- Type: boolean
- Default: false
LOCAL_METHOD¶
- Type: string
- Default: WERNER
LOCAL_PAIRDEF¶
- Type: string
- Default: NONE
LOCAL_WEAKP¶
- Type: string
- Default: NONE
MAXITER¶
Maximum number of iterations to converge perturbed amplitude equations
- Type: integer
- Default: 50
NUM_AMPS_PRINT¶
- Type: integer
- Default: 5
OMEGA¶
Array that specifies the desired frequencies of the incident radiation field in CCLR calculations. If only one element is given, the units will be assumed to be atomic units. If more than one element is given, then the units must be specified as the final element of the array. Acceptable units are HZ, NM, EV, and AU.
- Type: array
- Default: No Default
PROPERTY¶
The response property desired. Acceptable values are POLARIZABILITY (default) for dipole-polarizabilities, ROTATION for specific rotations, ROA for Raman Optical Activity, and ALL for all of the above.
- Type: string
- Possible Values: POLARIZABILITY, ROTATION, ROA, ALL
- Default: POLARIZABILITY
R_CONVERGENCE¶
Convergence criterion for wavefunction (change) in perturbed CC equations.
- Type: conv double
- Default: 1e-7