Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals
| Title | Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals |
| Publication Type | Conference Paper |
| Year of Publication | 2015 |
| Authors | Ravichandran, L, Vaval, N, Pal, S |
| Editor | Simos, TE, Maroulis, G |
| Conference Name | Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010) |
| Date Published | FEB |
| Publisher | European Soc Computat Methods Sci, Engn & Technol |
| Conference Location | 2 Huntington Quadrangle, STE 1NO1, Melville, NY 11747-4501 USA |
| ISBN Number | 978-0-7354-1282-8 |
| Keywords | Dipole moment, Multi-reference, Triples |
| Abstract | We present the partial triples effect on the dipole moment of doublet radicals in Lagrangian formulation of Fockspace multi-reference coupled cluster response method(A FSMRCC). This specific scheme uses non-iterative triples, in addition to singles and doubles excitations(A FSMRCCSD(T*)), which accounts for the effects appearing at least at the third order in dipole moment. This method is applied to the ground states of small radicals. |
| DOI | 10.1063/1.4906657 |
Divison category:
Physical and Materials Chemistry