On the single-root approach within the framework of coupled-cluster theory in fock space
| Title | On the single-root approach within the framework of coupled-cluster theory in fock space |
| Publication Type | Journal Article |
| Year of Publication | 2005 |
| Authors | Horny, L, Schaefer, HF, Hubac, I, Pal, S |
| Journal | Chemical Physics |
| Volume | 315 |
| Issue | 3 |
| Pagination | 240-250 |
| Date Published | AUG |
| Type of Article | Article |
| ISSN | 0301-0104 |
| Abstract | A thorough formulation of Fock Space Brillouin-Wigner Coupled Cluster method is presented following previous developments [N.D.K. Petraco, L Horny, H.F. Schaefer, I. Hubac, J. Chem. Phys. 117 (2002) 9580]. The new method is designed to avoid the intruder states problem, and introduces the single-root solution feature which has not been considered yet within valence-universal methods. The explicit equations for the (0,1) sector of the Fock space are introduced. (C) 2005 Elsevier B.V. All rights reserved. |
| DOI | 10.1016/j.chemphys.2005.03.020 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.758 |
Divison category:
Physical and Materials Chemistry