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PAICS: Development of an Open-Source Software of Fragment Molecular Orbital Method for Biomolecule

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Recent Advances of the Fragment Molecular Orbital Method

Abstract

PAICS is an open-source software available for fragment molecular orbital (FMO) calculation. A notable characteristic of PAICS is the capability to use the resolution of the identity (RI) approximation with the FMO scheme. Second-order Møller–Plesset perturbation theory with the RI approximation (RI-MP2) was implemented in PAICS, demonstrating that electron correlation energy of biomolecules could be efficiently calculated. Recently, third-order Møller–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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Author information

Authors and Affiliations

  1. Department of Chemistry, Biotechnology, and Chemical Engineering, Graduate School of Science and Engineering, Kagoshima University, Kagoshima, Japan

    Takeshi Ishikawa

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  1. Takeshi Ishikawa
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Correspondence to Takeshi Ishikawa .

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Editors and Affiliations

  1. Department of Chemistry, Faculty of Science, Rikkyo University, Tokyo, Japan

    Yuji Mochizuki

  2. Graduate School of System Informatics, Kobe University, Kobe, Japan

    Shigenori Tanaka

  3. School of Pharmacy and Pharmaceutical Sciences, Hoshi University, Tokyo, Japan

    Kaori Fukuzawa

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Ishikawa, T. (2021). PAICS: Development of an Open-Source Software of Fragment Molecular Orbital Method for Biomolecule. In: Mochizuki, Y., Tanaka, S., Fukuzawa, K. (eds) Recent Advances of the Fragment Molecular Orbital Method. Springer, Singapore. https://doi.org/10.1007/978-981-15-9235-5_5

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