Revisiting the extrapolation of correlation energies to complete basis set limit

Masaki Okoshi, Teruo Atsumi, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)

Abstract

The extrapolation scheme of correlation energy is revisited to evaluate the complete basis set limit from double-zeta (DZ) and triple-zeta levels of calculations. The DZ level results are adjusted to the standard asymptotic behavior with respect to the cardinal number, observed at the higher levels of basis sets. Two types of adjusting schemes with effective scaling factors, which recover errors in extrapolations with the DZ level basis set, are examined. The first scheme scales the cardinal number for the DZ level energy, while the second scheme scales the prefactor of the extrapolation function. Systematic assessments on the Gaussian-3X and Gaussian-2 test sets reveal that these calibration schemes successfully and drastically reduce errors without additional computational efforts.

Original languageEnglish
Pages (from-to)1075-1082
Number of pages8
JournalJournal of Computational Chemistry
Volume36
Issue number14
DOIs
Publication statusPublished - 2015 May 30

Keywords

  • calibration
  • complete basis set limit
  • correlation energy
  • correlation-consistent basis set
  • extrapolation technique

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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