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Coupled-cluster method for multideterminantal reference states

✍ Scribed by Jeziorski, Bogumil; Monkhorst, Hendrik J.

Book ID
121493869
Publisher
The American Physical Society
Year
1981
Tongue
English
Weight
566 KB
Volume
24
Category
Article
ISSN
1050-2947

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πŸ“œ SIMILAR VOLUMES

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## Abstract The coupled‐cluster approach to obtaining the bond‐state wave functions of many‐electron systems is extended, with a set of physically reasonable approximations, to admit a multiconfiguration reference state. This extension permits electronic structure calculations to be performed on co

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It is proposed that the calculation of non-dynamical electronic correlation effects by the complete active space self-consistent field (CASSCF) method can be extended by the inclusion of dynamical correlation effects through the use of a suitably modified single-reference coupled-cluster (CC) proced

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The nonlinear coupled-cluster (CC) equations possess several solutions. They describe various excited states as long as they contain a contribution from the reference function. We study the additional solutions of the single-reference CC equations and demonstrate that unlike the ground state, the ap