Fock space multi-reference coupled-cluster method for energies and energy derivatives

TitleFock space multi-reference coupled-cluster method for energies and energy derivatives
Publication TypeJournal Article
Year of Publication2010
AuthorsPal, S
JournalMolecular Physics
Volume108
Issue21-23
PaginationPII 927961714
Date PublishedOCT
ISSN0026-8976
Keywordscoupled-cluster, difference energies, energy derivatives, Fock space, Multi-reference
Abstract

In this article, the development of Fock space multi-reference coupled-cluster method is reviewed. Molecular applications of the method for excitation and ionisation energies which took place at Quantum Theory Project have been discussed. Later developments of the method for energy derivatives have been presented along with pilot applications of molecular properties of radicals and excited states.

DOI10.1080/00268976.2010.522205
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.743
Divison category: 
Physical and Materials Chemistry