Z -vector formalism for the Fock space multireference coupled cluster method: Elimination of the response of the highest valence sector amplitudes

In this paper we present Z-vector formalism for the Fock space multireference coupled cluster framework. We present detailed equations describing the derivative effective Hamiltonian, where the response amplitudes of the highest Fock sector are eliminated. We discuss the conditions and approximation...

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Bibliographic Details
Published in:The Journal of chemical physics 1999-09, Vol.111 (9), p.3832-3836
Main Authors: Ajitha, D., Pal, Sourav
Format: Article
Language:English
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Summary:In this paper we present Z-vector formalism for the Fock space multireference coupled cluster framework. We present detailed equations describing the derivative effective Hamiltonian, where the response amplitudes of the highest Fock sector are eliminated. We discuss the conditions and approximations under which the formalism is possible. We also discuss the implications and comparison with the similar formalism in the single reference framework. The computational advantages and feasibility are also commented upon in this paper.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.479686