An exponential multireference wave-function Ansatz
- Institute for Theoretical Chemistry, University of Cologne, Greinstrasse 4, 50939 Cologne (Germany)
An exponential multireference wave-function Ansatz is formulated. In accordance with the state universal coupled-cluster Ansatz of Jeziorski and Monkhorst [Phys. Rev. A 24, 1668 (1981)] the approach uses a reference specific cluster operator. In order to achieve state selectiveness the excitation- and reference-related amplitude indexing of the state universal Ansatz is replaced by an indexing which is based on excited determinants. There is no reference determinant playing a particular role. The approach is size consistent, coincides with traditional single-reference coupled cluster if applied to a single-reference, and converges to full configuration interaction with an increasing cluster operator excitation level. Initial applications on BeH{sub 2}, CH{sub 2}, Li{sub 2}, and nH{sub 2} are reported.
- OSTI ID:
- 20723031
- Journal Information:
- Journal of Chemical Physics, Vol. 123, Issue 8; Other Information: DOI: 10.1063/1.1953407; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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