Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian.
This paper discusses practical scheme for correcting the linear response coupled cluster with singles and doubles (CCSD) equations by shifting the poles corresponding to the equation-of-motion CCSD excitation energies by adding noniterative corrections due to triples. A simple criterion is derived for the excited states to be corrected in the spectral resolution of similarity transformed Hamiltonian on the CCSD level. Benchmark calculations were performed to compare the accuracies of static and dynamic polarizabilities obtained in this way with the CC3 and CCSDT counterparts.
Kowalski
Karol
K
William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA. karol.kowalski@pnl.gov
Hammond
Jeff R
JR
de Jong
Wibe A
WA