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Alternative Multi–reference State–specific Coupled Cluster Wave Functions
IRSAMC, Laboratoire de Physique Quantique, Universite Paul Sabatier, 118, route de Narbonne, 31062 Toulouse Cedex, France
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
Department of Chemistry, Kharkov State University, Kharkov, Ukraine
* Author to whom correspondence should be addressed.
Received: 15 October 2001; Accepted: 18 February 2002 / Published: 31 May 2002
Abstract: An analysis of alternative expressions of the state–specific (SS) multi–reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It is designed specifically for calculating excited electronic states. The cluster structure of the CC wave operator and the origin(s) for the cluster expansion(s) are the key features of the development. Test calculations reveal some interesting features of the SMRCC approaches.
Keywords: electronic wave function; coupled cluster method; multi–reference; state– selective approach; spin–adapted wave function; electronic excited states
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Adamowicz, L.; Malrieu, J.; Ivanov, V.V. Alternative Multi–reference State–specific Coupled Cluster Wave Functions. Int. J. Mol. Sci. 2002, 3, 522-549.
Adamowicz L, Malrieu J, Ivanov VV. Alternative Multi–reference State–specific Coupled Cluster Wave Functions. International Journal of Molecular Sciences. 2002; 3(5):522-549.
Adamowicz, Ludwik; Malrieu, Jean–Paul; Ivanov, Vladimir V. 2002. "Alternative Multi–reference State–specific Coupled Cluster Wave Functions." Int. J. Mol. Sci. 3, no. 5: 522-549.