Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory

TitleConstrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory
Publication TypeJournal Article
Year of Publication2012
AuthorsGhosh, A, Gupta, J, Pal, S, Vaval, N
JournalChemical Physics
Volume401
Pagination45-49
Date PublishedJUN
ISSN0301-0104
KeywordsConstrained variational approach, Fock-space multi-reference coupled cluster, Intermediate Hamiltonian theory, Response approach
Abstract

Fock-space multi-reference coupled cluster theory is an efficient method for electronic structure of nearly degenerate cases. However, it suffers from the intruder state problem for large model space. The intermediate Hamiltonian formulation eliminates intruder state problem and helps in the convergence of equations. In this paper we have implemented intermediate Hamiltonian approach in Fock-space coupled cluster method for the response properties. We test our method for the dipole moments of doublet radicals. We report dipole moments of CN, SF and NS radicals. (C) 2011 Elsevier B. V. All rights reserved.

DOI10.1016/j.chemphys.2011.10.018
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.957
Divison category: 
Physical and Materials Chemistry