Spin flipping in ring-coupled-cluster-doubles theory

Publication: Research - peer-reviewJournal article – Annual report year: 2011

Without internal affiliation

DOI

  • Author: Klopper, Wim

    Karlsruher Institut für Technologie

  • Author: Teale, Andrew M.

    University of Oslo

  • Author: Coriani, Sonia

    University of Oslo

  • Author: Bondo Pedersen, Thomas

    University of Oslo, Norway

  • Author: Helgaker, Trygve

    University of Oslo, Norway

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We report a critical analysis and comparison of a variety of random-phase-approximation (RPA) based approaches to determine the electronic ground-state energy. Interrelations between RPA variants are examined by numerical examples with particular attention paid to the role of spin-flipped excitations and the behaviour of the adiabatic-connection integrands where appropriate. In general, it is found that RPA variants that include Hartree–Fock exchange contributions are unsuitable as generally applicable methods for the determination of correlation energies. Of the remaining methods only the direct RPA and RPA with second-order screened exchange are recommended for general use.
Original languageEnglish
JournalChemical Physics Letters
Volume510
Issue number1-3
Pages (from-to)147-153
ISSN0009-2614
DOIs
StatePublished - 2011
Externally publishedYes
CitationsWeb of Science® Times Cited: 26
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