Benchmarking coupled cluster methods on singlet excited states of nucleobases

Dániel Kánnár, Péter G. Szalay

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

In this paper, coupled cluster methods CC2, CCSD, CCSDR(3) and EOM-CCSD(T) have been benchmarked against CC3 for the transition energies of nucleobases. Beside presenting vertical excitation energies for about 30 singlet transitions of four molecules, the results are analyzed statistically and problematic cases have been discussed in detail. It is concluded that the mean deviation of the CC2 results is smaller than that of the CCSD. However, the latter seems to be more systematic, i.e. it usually overestimates excitation energies by about 0.2 eV but with somewhat smaller standard deviation. Unfortunately, with decreasing single excitation contribution in the wave function CCSD gives large error, which can not be corrected by the non-iterative triples methods CCSDR(3) and EOM-CCSD(T).

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalJournal of Molecular Modeling
Volume20
Issue number11
DOIs
Publication statusPublished - Nov 30 2014

Keywords

  • CC2
  • CC3
  • CCSD
  • Coupled cluster methods
  • Excitation energies
  • Nucleobases

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

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