Vibrational multi-reference coupled cluster theory in bosonic representation

TitleVibrational multi-reference coupled cluster theory in bosonic representation
Publication TypeJournal Article
Year of Publication2012
AuthorsBanik, S, Pal, S, M. Prasad, D
JournalJournal of Chemical Physics
Volume137
Issue11
Pagination114108
Date PublishedSEP
ISSN0021-9606
Abstract

The vibrational multi-reference coupled cluster method is developed to calculate the vibrational excitation energies of polyatomic molecules. The method is implemented on ozone and formaldehyde molecules and the results are compared with full vibrational configuration interaction (FVCI) method. A good agreement is found between the vibrational multi-reference coupled cluster method and converged FVCI method for lower lying vibrational states. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4753422]

DOI10.1063/1.4753422
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)3.164
Divison category: 
Physical and Materials Chemistry