Excited state geometry optimisation using fock-space multi-reference coupled cluster method

TitleExcited state geometry optimisation using fock-space multi-reference coupled cluster method
Publication TypeJournal Article
Year of Publication2014
AuthorsDutta, AKumar, Bhattacharya, S
JournalMolecular Physics
Volume112
Issue22
Pagination2884-2891
Date PublishedNOV
Type of ArticleArticle
ISSN0026-8976
Keywordsadiabatic excitation energy, excited state, Fock-space multi-reference coupled cluster, geometry optimisation, numerical derivative
Abstract

The Fock-space multi-reference coupled cluster method is used for the geometry optimisation of the low-lying excited states of the molecules. Molecular geometries of the carbon monohydride cation (CH)(+), water (H2O), ozone (O-3) and formaldehyde (HCHO) in their low-lying excited states are optimised. Excited state gradients are calculated using finite field multi-reference coupled cluster method. We compare our results with other theoretical and/or experimental results, wherever available.

DOI10.1080/00268976.2014.915997
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

1.91

Divison category: 
Physical and Materials Chemistry