Fragmentation at sp2 carbon atoms in fragment molecular orbital method

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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
JournalJournal of Computational Chemistry
DOIs
Publication statusAccepted/In press - 2020 Jan 1
Externally publishedYes

Keywords

  • fragment molecular orbital method
  • molecular fragmentation
  • peptide bond
  • sp carbon atom

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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