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Recent Development of the Fragment Molecular Orbital Method in GAMESS

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Recent Advances of the Fragment Molecular Orbital Method

Abstract

The development of the fragment molecular orbital (FMO) method in GAMESS is reviewed, summarizing implemented physical properties and computational methods. Algorithmic improvements of FMO to reduce memory requirements and to describe dipole moments in solution are also presented.

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Acknowledgements

The author thanks Prof. Kazuo Kitaura for his guidance in implementing FMO in GAMESS and many fruitful discussions.

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Authors and Affiliations

  1. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, 305-8568, Japan

    Dmitri G. Fedorov

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Correspondence to Dmitri G. Fedorov .

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  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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Fedorov, D.G. (2021). Recent Development of the Fragment Molecular Orbital Method in GAMESS. 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_3

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