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Enhancement of energy decomposition analysis in fragment molecular orbital calculations

Sota Matsuoka1, Kota Sakakura2, Yoshinobu Akinaga3

  • 1Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, Tokyo, Japan.

Journal of Computational Chemistry
|December 30, 2023
PubMed

Keywords:
RESP chargedispersion interactionenergy decomposition analysisfragment molecular orbital method

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