CCRESPONSE

Performs SCF linear response computations.

General

ABCD

Type of ABCD algorithm will be used

  • Type: string
  • Default: NEW

ANALYZE

Do analyze X2 amplitudes

CACHELEVEL

Cacheing level for libdpd

  • Type: integer
  • Default: 2

DIIS

Do use DIIS extrapolation to accelerate convergence?

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

LINEAR

Do Bartlett size-extensive linear model?

LOCAL

Do simulate local correlation?

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?

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 (ROA_TENSOR for each displacement), and ALL for all of the above.

  • Type: string
  • Possible Values: POLARIZABILITY, ROTATION, ROA, ROA_TENSOR, ALL
  • Default: POLARIZABILITY

REFERENCE

Reference wavefunction type

  • Type: string
  • Default: RHF

RESTART

Do restart from on-disk amplitudes?

R_CONVERGENCE

Convergence criterion for wavefunction (change) in perturbed CC equations.

SEKINO

Do Sekino-Bartlett size-extensive model-III?

Expert

WFN

Wavefunction type

  • Type: string
  • Default: SCF