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Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies

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Recent Advances of the Fragment Molecular Orbital Method

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Abstract

Fragment molecular orbital-linear combination of molecular orbitals of fragments (FMO-LCMO) method makes possible to effectively construct one-electron Hamiltonian, canonical MOs, and their energies of large molecules including protein, DNA, and so on, by using the output of usual FMO calculations. This Chapter reviews the FMO-LCMO method and its applications to the studies on the charge transfer phenomena in bio-systems and organic materials.

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Acknowledgements

H.K.-H. acknowledges the support by JST, PRESTO Grant Number JPMJPR17G4, Japan. R.S. was supported by a special postdoctoral researcher program at RIKEN.

Author information

Authors and Affiliations

  1. JST-PRESTO and Center for Computational Sciences, University of Tsukuba, Tsukuba, Japan

    Hirotaka Kitoh-Nishioka

  2. Center for Biosystems Dynamics Research, RIKEN, Suita, Japan

    Ryuma Sato

  3. Center for Computational Sciences, University of Tsukuba, Tsukuba, Japan

    Yasuteru Shigeta

  4. Department of Information and Sciences, Tokyo Woman’s Christian University, Tokyo, Japan

    Koji Ando

Authors
  1. Hirotaka Kitoh-Nishioka
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  2. Ryuma Sato
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  3. Yasuteru Shigeta
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  4. Koji Ando
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Corresponding author

Correspondence to Hirotaka Kitoh-Nishioka .

Editor information

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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Kitoh-Nishioka, H., Sato, R., Shigeta, Y., Ando, K. (2021). Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies. 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_20

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