Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian

摘要

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.