FMO-MO Method as an Initial Guess Generation for SCF Calculation: Case of (−)-Epicatechin Gallate

FMO-MO (Molecular orbitals (MOs) of the fragment MO (FMO) method) for (−)-epicatechin gallate were calculated to examine the dependency of the accuracy on the fragmentation patterns and on the basis set, and the results were compared to those obtained using conventional MO calculations. Results also...

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Bibliographic Details
Published in:Bulletin of the Chemical Society of Japan 2008-02, Vol.81 (2), p.254-256
Main Authors: Tamura, Katsuhiro, Watanabe, Toshio, Ishimoto, Takayoshi, Umeda, Hiroaki, Inadomi, Yuichi, Nagashima, Umpei
Format: Article
Language:English
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Summary:FMO-MO (Molecular orbitals (MOs) of the fragment MO (FMO) method) for (−)-epicatechin gallate were calculated to examine the dependency of the accuracy on the fragmentation patterns and on the basis set, and the results were compared to those obtained using conventional MO calculations. Results also show that the FMO-MO can be used as the initial guess in self-consistent field calculations.
ISSN:0009-2673
1348-0634
DOI:10.1246/bcsj.81.254