A multi-reference exponential expansion for the electronic wave function |
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| Authors: | S Evangelisti |
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| Institution: | (1) Laboratoire de Physique Quantique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex, France and Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy, IT |
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| Abstract: | The expansion structure of a CI vector as combination of excitations from a model-space reference determinant is investigated.
It is shown that between the linear and the exponential expansions there is a relation which is similar to the single-reference
case, if the internal excitations are adsorbed into the reference vector. Moreover, expansions with respect to different determinants
are related by a set of linear equations. By using these two properties, a State-Specific Coupled-Cluster formalism is proposed.
Received 2 November 2000 / Received in final form 1st March 2002 Published online 28 June 2002 |
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| Keywords: | PACS 31 25 -v Electron correlation calculations for atoms and molecules – 31 15 Dv Coupled-cluster theory |
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