Article: Higher excitations for an exponential multireference wavefunction Ansatz and single-reference based multireference coupled cluster Ansatz: application to model systems H(4), P(4), and BeH(2).
The Journal of chemical physics
2008 Volume 128, Issue 15, Page(s) 154118
Abstract: ... applied to the H(4), P(4), and BeH(2) model systems according to the recently published analysis ...
Abstract | This article reports on the convergence of the exponential multireference wavefunction Ansatz (MRexpT) [J. Chem. Phys. 123, 84102 (2005)] and the single-reference based multireference coupled cluster Ansatz [J. Chem. Phys. 94, 1229 (1991)] with respect to higher cluster excitations. The approaches are applied to the H(4), P(4), and BeH(2) model systems according to the recently published analysis by Evangelista et al. [J. Chem. Phys. 125, 154113 (2006)]. The results show both MRexpT and SRMRCC to be highly accurate although SRMRCC shows problems due to its lack of Fermi vacuum invariance (symmetry breaking). |
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Language | English |
Publishing date | 2008-04-21 |
Publishing country | United States |
Document type | Journal Article |
ZDB-ID | 3113-6 |
ISSN | 1089-7690 ; 0021-9606 |
ISSN (online) | 1089-7690 |
ISSN | 0021-9606 |
DOI | 10.1063/1.2899645 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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