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

Karol Kowalski; Jeff R Hammond; Wibe A de Jong

doi:10.1063/1.2795708

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

J Chem Phys. 2007 Oct 28;127(16):164105. doi: 10.1063/1.2795708.

Authors

Karol Kowalski¹, Jeff R Hammond, Wibe A de Jong

Affiliation

¹ William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA. [email protected]

PMID: 17979317
DOI: 10.1063/1.2795708

Abstract

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.