Magnetizability of doublet radicals using fock space multi-reference coupled cluster method

TitleMagnetizability of doublet radicals using fock space multi-reference coupled cluster method
Publication TypeJournal Article
Year of Publication2009
AuthorsRavichandran, L, Vaval, N, Pal, S
JournalInternational Journal of Quantum Chemistry
Volume109
Issue10
Pagination2191-2198
Date PublishedAUG
ISSN0020-7608
KeywordsFock space, magnetizability, multireference
Abstract

In this article, we report the first implementation of the recently developed Fock space multi reference Coupled cluster (FSMRCC) response approach for magnetizabilities. The FSM-RCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diarnagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed US to Study the gauge dependence of the magnetizabilities. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2191-2198, 2009

DOI10.1002/qua.22093
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.302
Divison category: 
Physical and Materials Chemistry