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Int. J. Mol. Sci. 2002, 3(5), 522-549; doi:10.3390/i3050522
Article

Alternative Multi–reference State–specific Coupled Cluster Wave Functions

1,2,* , 1 and 2,3
1 IRSAMC, Laboratoire de Physique Quantique, Universite Paul Sabatier, 118, route de Narbonne, 31062 Toulouse Cedex, France 2 Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA 3 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
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
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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 electronic wave function; coupled cluster method; multi–reference; state– selective approach; spin–adapted wave function; electronic excited states
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Adamowicz, L.; Malrieu, J.; Ivanov, V.V. Alternative Multi–reference State–specific Coupled Cluster Wave Functions. Int. J. Mol. Sci. 2002, 3, 522-549.

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