Effect of triples to dipole moments in fock-space multireference coupled cluster method
Title | Effect of triples to dipole moments in fock-space multireference coupled cluster method |
Publication Type | Journal Article |
Year of Publication | 2011 |
Authors | Ravichandran, L, Vaval, N, Pal, S |
Journal | Journal of Chemical Theory and Computation |
Volume | 7 |
Issue | 4 |
Pagination | 876-883 |
Date Published | APR |
ISSN | 1549-9618 |
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. |
DOI | 10.1021/ct1007263 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 7.46 |
Divison category:
Physical and Materials Chemistry