Effect of triples to dipole moments in fock-space multireference coupled cluster method

TitleEffect of triples to dipole moments in fock-space multireference coupled cluster method
Publication TypeJournal Article
Year of Publication2011
AuthorsRavichandran, L, Vaval, N, Pal, S
JournalJournal of Chemical Theory and Computation
Volume7
Issue4
Pagination876-883
Date PublishedAPR
ISSN1549-9618
Abstract

In this paper, we present the new implementation of partial triples for the dipole moment of doublet radicals in Lagrangian formulation of Fock-space multireference coupled cluster (A-FSMRCC) response method. We have implemented a specific scheme of noniterative triples, in addition to singles and doubles schemes, which accounts for the effects appearing at least at the third order in dipole moments. The method is applied to the ground states of OH, OOH, HCOO, CN, CH, and PO radicals.

DOI10.1021/ct1007263
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)7.46
Divison category: 
Physical and Materials Chemistry