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

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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)2203-2212
Number of pages10
JournalJournal of Computational Chemistry
Volume41
Issue number25
DOIs
Publication statusPublished - Sep 30 2020

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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