Extended coupled cluster through nth perturbation order for molecular response properties: a comparative study

TitleExtended coupled cluster through nth perturbation order for molecular response properties: a comparative study
Publication TypeJournal Article
Year of Publication2013
AuthorsGupta, J, Manohar, PUday, Ghosh, A, Vaval, N, Pal, S
JournalChemical Physics
Volume417
Pagination45-51
Date PublishedMAY
ISSN0301-0104
KeywordsDipole moment, Energy functional, Extended coupled cluster
Abstract

In this paper, we have presented and analyzed the extended coupled cluster (ECC) energy functional, truncated up to nth perturbation order in which expansion is limit to operators of the single and double excitations. The expression for the first order energy derivatives based on the above truncation schemes has been derived and numerically analyzed. We have done a comparative study for dipole moment in various perturbative ECC (n) methods (2 <= n <= 5) for three systems (HF, H2O and BH) at equilibrium geometry. We have particularly studied two variants of ECC (4) and ECC (5*) method for stretched geometry. We have analyzed the contribution of important terms present in ECC functional based on perturbative argument. We have compared our results with standard coupled cluster (CCSD) as well as cubic truncated ECC and also benchmarked with the full CI results wherever available. (c) 2013 Elsevier B.V. All rights reserved.

DOI10.1016/j.chemphys.2013.03.012
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)2.028
Divison category: 
Physical and Materials Chemistry