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• W2687583174 abstract "The physical picture of the fragment molecular orbital ( FMO ) method is described on the basis of a many‐body expansion with terms describing the polarization of isolated fragments, charge transfer (CT), and exchange‐repulsion (EX) between them. Aspects of fragmentation are discussed in detail and FMO development in GAMESS‐US is summarized. Recent progress in method development and applications is reviewed, with a focus on studies of protein–ligand binding, excited states, and spectra of large molecular systems. WIREs Comput Mol Sci 2017, 7:e1322. doi: 10.1002/wcms.1322 This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Ab Initio Electronic Structure Methods" @default.
• W2687583174 created "2017-06-30" @default.
• W2687583174 creator A5022753285 @default.
• W2687583174 date "2017-06-20" @default.
• W2687583174 modified "2023-10-17" @default.
• W2687583174 title "The fragment molecular orbital method: theoretical development, implementation in <scp>GAMESS</scp>, and applications" @default.
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