CCRESPONSE¶
Performs SCF linear response 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¶
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: 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