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Fragmentation at sp 2 carbon atoms in fragment molecular orbital method
Author(s) -
Akinaga Yoshinobu,
Kato Koichiro,
Nakano Tatsuya,
Fukuzawa Kaori,
Mochizuki Yuji
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26190
Subject(s) - fragmentation (computing) , fragment molecular orbital , fragment (logic) , carbon fibers , atomic physics , molecular orbital , chemistry , physics , materials science , molecule , organic chemistry , composite material , programming language , composite number , computer science , operating system
In the fragment molecular orbital (FMO) method, a given molecular system is usually fragmented at sp 3 carbon atoms. However, fragmentation at different sites sometimes becomes necessary. Hence, we propose fragmentation at sp 2 carbon atoms in the FMO method. Projection operators are constructed using sp 2 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 sp 3 carbon atoms.