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
  • Kota Sakakura
    Foundation for Computational Science Kobe Japan
  • Yoshinobu Akinaga
    VINAS Co. Ltd., Keihan‐Doujima Bld Osaka Japan
  • Kazuki Akisawa
    Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
  • Koji Okuwaki
    Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
  • Hideo Doi
    Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan
  • Yuji Mochizuki
    Department of Chemistry and Research Center for Smart Molecules, Faculty of Science Rikkyo University Tokyo Japan

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<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>

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