Journal article
Spin flipping in ring-coupled-cluster-doubles theory
Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für Technologie, Postfach 6980, D-76049 Karlsruhe, Germany1
Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033, N-0315 Oslo, Norway2
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via Licio Giorgieri 1, Trieste I-34127, Italy3
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.
| Language: | English |
|---|---|
| Year: | 2011 |
| Pages: | 147-153 |
| ISSN: | 18734448 and 00092614 |
| Types: | Journal article |
| DOI: | 10.1016/j.cplett.2011.04.101 |
| ORCIDs: | Coriani, Sonia |
