Fragmentation at sp2 carbon atoms in fragment molecular orbital method

Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki

研究成果: Article査読

2 被引用数 (Scopus)

抄録

In the fragment molecular orbital (FMO) method, a given molecular system is usually fragmented at sp3 carbon atoms. However, fragmentation at different sites sometimes becomes necessary. Hence, we propose fragmentation at sp2 carbon atoms in the FMO method. Projection operators are constructed using sp2 local orbitals. To maintain practical accuracy, it is essential to consider the three-body effect. In order to suppress the corresponding increase of computational cost, we propose approximate models considering local trimers. Numerical verification shows that the present models are as accurate as or better than the standard FMO2 method in total energy with fragmentation at sp3 carbon atoms.

本文言語English
ページ(範囲)1416-1420
ページ数5
ジャーナルJournal of Computational Chemistry
41
15
DOI
出版ステータスPublished - 2020 6 5
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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