Enhancement of energy decomposition analysis in fragment molecular orbital calculations
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- Sota Matsuoka
- Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
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- Kota Sakakura
- Foundation for Computational Science Kobe Japan
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- Yoshinobu Akinaga
- VINAS Co. Ltd., Keihan‐Doujima Bld Osaka Japan
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- Kazuki Akisawa
- Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
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- Koji Okuwaki
- Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
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- Hideo Doi
- Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
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- Yuji Mochizuki
- Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
抄録
<jats:title>Abstract</jats:title><jats:p>Energy decomposition analysis is one of the most attractive features of fragment molecular orbital (FMO) calculations from the point of view of practical applications. Here we report some enhancements for PIEDA in the ABINIT‐MP program. One is a separation of the dispersion‐type stabilization from the electron correlation energy, traditionally referred to as the “dispersion interaction” (DI). Another is an alternative evaluation of the electrostatic (ES) interaction using the restrained electrostatic potential (RESP) charges. The GA:CT stacked base pair and the Trp‐Cage miniprotein were used as illustrative examples.</jats:p>
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 45 (12), 898-902, 2023-12-29
Wiley