Horny, Lubos ; Schaefer III, Henry F. ; Hubac, Ivan ; Pal, Sourav (2005) On the single-root approach within the framework of coupled-cluster theory in Fock space Chemical Physics, 315 (3). pp. 240-250. ISSN 0301-0104
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S03010...
Related URL: http://dx.doi.org/10.1016/j.chemphys.2005.03.020
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 25870 |
| Deposited On: | 04 Dec 2010 11:26 |
| Last Modified: | 05 Mar 2011 05:10 |
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