State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to a...

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Bibliographic Details
Published in:International journal of molecular sciences 2002-06, Vol.3 (6), p.656-675
Main Author: Nooijen, Marcel
Format: Article
Language:English
Subjects:
Chemical bonds
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Summary:A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin to equation-of-motion coupled cluster theory, but where all wave function parameters are explicitly optimized for the state of interest. The implementation of the present methods was accomplished in an automated fashion using the recently developed Automatic Program Generator (APG). We present benchmark results for the O2 and F2 molecules and investigate the behaviour of a number of closely related variants within the same general framework.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/i3060656