3 years ago

The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications
Dmitri G. Fedorov
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. For further resources related to this article, please visit the WIREs website. The properties (here, energy E and electron density ρ ) are expanded in fragment molecular orbital (FMO) into a series with the contributions from isolated fragments, polarization, two- and three-body charge transfer and exchange-repulsion, drawn in scale (50×, etc.).

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/wcms.1322

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