Intermediate electrostatic field for the generalized elongation method

Kai Liu, Jacek Korchowiec, Yuriko Aoki

    研究成果: ジャーナルへの寄稿学術誌査読

    2 被引用数 (Scopus)

    抄録

    An intermediate electrostatic field is introduced to improve the accuracy of fragment-based quantum-chemical computational methods by including long-range polarizations of biomolecules. The point charge distribution of the intermediate field is generated by a charge sensitivity analysis that is parameterized for five different population analyses, namely, atoms-in-molecules, Hirshfeld, Mulliken, natural orbital, and Voronoi population analysis. Two model systems are chosen to demonstrate the performance of the generalized elongation method (ELG) combined with the intermediate electrostatic field. The calculations are performed for the STO-3G, 6-31G, and 6-31G(d) basis sets and compared with reference Hartree-Fock calculations. It is shown that the error in the total energy is reduced by one order of magnitude, independently of the population analyses used. This demonstrates the importance of long-range polarization in electronic-structure calculations by fragmentation techniques.

    本文言語英語
    ページ(範囲)1551-1556
    ページ数6
    ジャーナルChemPhysChem
    16
    7
    DOI
    出版ステータス出版済み - 5月 18 2015

    !!!All Science Journal Classification (ASJC) codes

    • 原子分子物理学および光学
    • 物理化学および理論化学

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