Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers |
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| Authors: | Denis Mashkovtsev Wataru Mizukami Jacek Korchowiec Anna Stachowicz-Ku?nierz Yuriko Aoki |
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| Institution: | 1. Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka, Japan;2. Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, Fukuoka, Japan;3. Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Kraków, Poland |
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| 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. |
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| Keywords: | electrostatic force elongation method geometry optimization ONIOM polymers |
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