Revisiting the extrapolation of correlation energies to complete basis set limit

Masaki Okoshi, Teruo Atsumi, Hiromi Nakai

研究成果: Article査読

27 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1075-1082
ページ数8
ジャーナルJournal of Computational Chemistry
36
14
DOI
出版ステータスPublished - 2015 5 30

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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