Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers

Denis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, Anna Stachowicz-Kuśnierz, Yuriko Aoki

研究成果: Contribution to journalArticle査読

抄録

The elongation method with intermediate mechanical and electrostatic embedding (ELG-IMEE) is proposed. The electrostatic embedding uses atomic charges generated by a charge sensitivity analysis (CSA) method and parameterized for three different population analyses, namely, the Merz–Singh–Kollman scheme, the charge model 5, and the atomic polar tensor. The obtained CSA models were tested on two model systems. Test calculations show that the electrostatic embedding provides several times of decrease in the difference of energies of testing and reference calculations in comparison with the conventional elongation approach (ELG). The mechanical embedding is implemented in a combination of the conventional elongation method and the ONIOM approach. Moreover, it was demonstrated that the geometry optimization with the ELG-IMEE reduces the errors in the optimized structures by about one order in root-mean-square deviation, when compared to ELG.

本文言語英語
ページ(範囲)2203-2212
ページ数10
ジャーナルJournal of Computational Chemistry
41
25
DOI
出版ステータス出版済み - 9 30 2020
外部発表はい

All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 計算数学

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