Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory
Title | Constrained variational approach for energy derivatives in Intermediate hamiltonian fock-space coupled-cluster theory |
Publication Type | Journal Article |
Year of Publication | 2012 |
Authors | Ghosh, A, Gupta, J, Pal, S, Vaval, N |
Journal | Chemical Physics |
Volume | 401 |
Pagination | 45-49 |
Date Published | JUN |
ISSN | 0301-0104 |
Keywords | Constrained 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. |
DOI | 10.1016/j.chemphys.2011.10.018 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 1.957 |
Divison category:
Physical and Materials Chemistry