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  The coupled electron pair approximation: variational formulation and spin adaptation

Kollmar, C., & Neese, F. (2010). The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics, 108(19-20), 2449-2458. doi:10.1080/00268976.2010.496743.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-0F84-3 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-0F85-2
Genre: Journal Article

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 Creators:
Kollmar, Christian1, Author           
Neese, Frank1, Author           
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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Free keywords: configuration interaction; coupled-pair; size extensivity
 Abstract: It is demonstrated that the coupled electron pair approximation (CEPA) equations are very close to the variational condition for an energy functional. Thus, fully relaxed density matrices can be obtained without solving Z vector equations for the amplitudes. It is also shown that CEPA/1 is the only one among the various CEPA approaches which can be spin-adapted in a consistent fashion.

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Language(s): eng - English
 Dates: 2010-05-062010-08-182010-11-01
 Publication Status: Issued
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2010.496743
 Degree: -

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Title: Molecular Physics
  Abbreviation : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 108 (19-20) Sequence Number: - Start / End Page: 2449 - 2458 Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211