Titlebook: Recent Advances of the Fragment Molecular Orbital Method; Enhanced Performance Yuji Mochizuki,Shigenori Tanaka,Kaori Fukuzawa Book 2021 Spr

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PAICS: Development of an Open-Source Software of Fragment Molecular Orbital Method for BiomoleculeMøller–Plesset perturbation theory with the RI approximation (RI-MP3) was implemented, which enables us to calculate higher order electron correlation energy of biomolecules in a reasonable computational time. This chapter introduces the development of PAICS, by focusing on the FMO-RI-MP2 and MP3.

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Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFmation, including how to download, compile, and execute it with command-line options, and several examples used as a tutorial and template for the users can be found in the OpenFMO official website, ..

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