Cluster perturbation theory: III. Perturbation series for coupled cluster singles and doubles excitation energies

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DOI

  • Pablo Baudin, École Polytechnique Fédérale de Lausanne
  • ,
  • Filip Pawłowski, Auburn University
  • ,
  • Dmytro Bykov, Oak Ridge National Laboratory
  • ,
  • Dmitry Liakh, Oak Ridge National Laboratory
  • ,
  • Kasper Kristensen
  • Jeppe Olsen
  • Poul Jørgensen

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. We also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations.

OriginalsprogEngelsk
Artikelnummer134110
TidsskriftJournal of Chemical Physics
Vol/bind150
Nummer13
Antal sider23
ISSN0021-9606
DOI
StatusUdgivet - 2019

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