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¶
Cutoff value for local-coupled-perturbed-Hartree-Fock
- Type: double
- Default: 0.10
LOCAL_CUTOFF¶
Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996).
- Type: double
- Default: 0.01
LOCAL_FILTER_SINGLES¶
Do apply local filtering to single excitation amplitudes?
- Type: boolean
- Default: false
LOCAL_METHOD¶
Type of local-CCSD scheme to be simulated. WERNER (unique avaliable option) selects the method developed by H.-J. Werner and co-workers.
- Type: string
- Default: WERNER
LOCAL_PAIRDEF¶
Definition of local pair domains
- Type: string
- Default: NONE
LOCAL_WEAKP¶
Desired treatment of “weak pairs” in the local-CCSD method. The value of NONE (unique avaliable option) treats weak pairs in the same manner as strong pairs.
- Type: string
- Default: NONE
MAXITER¶
Maximum number of iterations to converge perturbed amplitude equations
- Type: integer
- Default: 50
NUM_AMPS_PRINT¶
Number of important CC amplitudes per excitation level to print. CC analog to NUM_DETS_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