Linear Response Coupled Cluster Singles and Doubles Approach with Modified Spectral Resolution of the Similarity Transformed Hamiltonian

October 28, 2007

Journal Article

Linear Response Coupled Cluster Singles and Doubles Approach with Modified Spectral Resolution of the Similarity Transformed Hamiltonian

Abstract

This paper discusses practical scheme of correcting the linear response coupled cluster with singles and doubles (LR-CCSD) equations by shifting their poles, corresponding to the equation-of-motion CCSD (EOMCCSD) excitation energies, through adding the no-iterative corrections due to triples to the EOMCCSD excitation energies. 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 the way with the CC3 and CCSDT counterparts.

Revised: April 7, 2011 | Published: October 28, 2007

Citation

Kowalski K., J.R. Hammond, and W.A. De Jong. 2007. Linear Response Coupled Cluster Singles and Doubles Approach with Modified Spectral Resolution of the Similarity Transformed Hamiltonian. Journal of Chemical Physics 127, no. 16:164105 (9). PNNL-SA-56124. doi:10.1063/1.2795708