Revisiting the extrapolation of correlation energies to complete basis set limit

Masaki Okoshi, Teruo Atsumi, Hiromi Nakai

    Research output: Contribution to journalArticle

    20 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

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    Limit Set
    Extrapolation
    Cardinal number
    Energy
    Electron energy levels
    Calibration
    Scaling Factor
    Test Set
    Energy Levels
    Asymptotic Behavior
    Evaluate

    Keywords

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

    ASJC Scopus subject areas

    • Chemistry(all)
    • Computational Mathematics

    Cite this

    Revisiting the extrapolation of correlation energies to complete basis set limit. / Okoshi, Masaki; Atsumi, Teruo; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 36, No. 14, 30.05.2015, p. 1075-1082.

    Research output: Contribution to journalArticle

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