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Jeppe Olsen

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.

Original languageEnglish
Article number134110
JournalJournal of Chemical Physics
Volume150
Issue13
Number of pages23
ISSN0021-9606
DOIs
Publication statusPublished - 2019

    Research areas

  • 3RD-ORDER, BASIS-SETS, CONFIGURATION-INTERACTION SINGLES, ELECTRONIC-STRUCTURE, EXCITED-STATES, MODEL, POLARIZATION PROPAGATOR, RESPONSE FUNCTIONS, TRANSITION-PROBABILITIES, WAVE-FUNCTION

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