General formalism of the Fock space multireference coupled cluster method for investigating molecular electronic resonances

TitleGeneral formalism of the Fock space multireference coupled cluster method for investigating molecular electronic resonances
Publication TypeJournal Article
Year of Publication2005
AuthorsSajeev, Y, Pal, S
JournalMolecular Physics
Volume103
Issue15-16
Pagination2267-2275
Date PublishedAUG
Type of ArticleArticle
ISSN0026-8976
Keywordselectronic resonances, Fock space multireference coupled cluster method
Abstract

Electron correlation and relaxation effects play a substantial role in the formation and decay of resonance states. In this paper we formulate a complex absorbing potential combined with the Fock space multireference coupled cluster method for the correlated calculations of resonance energy and width. This can describe the dynamic and non-dynamic electron correlation efficiently in the ionized or electron attached states.

DOI10.1080/00268970500084158
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

1.837

Divison category: 
Physical and Materials Chemistry