Intermediate electrostatic field for the elongation method

Piotr Kuźniarowicz, Kai Liu, Yuriko Aoki, Feng Long Gu, Anna Stachowicz, Jacek Korchowiec

    研究成果: Contribution to journalArticle査読

    1 被引用数 (Scopus)

    抄録

    A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix conformer of polyglycine was taken as a model system. The modified ELG method includes a simplified electrostatic field resulting from point-charge distribution of the system's environment. In this way the long-distance polarization is approximately taken into account. The field attenuates during the ELG process to eventually disappear when the final structure is reached. The point-charge distributions for each ELG step are obtained from charge sensitivity analysis (CSA) in force-field atoms resolution. The presence of the intermediate field improves the accuracy of ELG calculations. The errors in total energy and its kinetic and potential contributions are reduced by at least one-order of magnitude. In addition the SCF convergence of ROHF scheme is improved.

    本文言語英語
    論文番号2277
    ジャーナルJournal of Molecular Modeling
    20
    6
    DOI
    出版ステータス出版済み - 6 2014

    All Science Journal Classification (ASJC) codes

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

    フィンガープリント 「Intermediate electrostatic field for the elongation method」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル