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Application of fragment molecular orbital scheme to silicon-containing systems |
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| Authors: | Takeshi Ishikawa Yuji Mochizuki Kenji Imamura Tatsuya Nakano Hirotoshi Mori Hiroaki Tokiwa Kiyoshi Tanaka Eisaku Miyoshi Shigenori Tanaka |
| Affiliation: | aDepartment of Chemistry, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan bCREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan cDivision of Safety Information on Drug, Food and Chemicals, National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan dGraduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Koen, Kasuga, Fukuoka 816-8580, Japan eAdvancesoft, Center for Collaborative Research, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan fInstitute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan gGraduate School of Science and Technology, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, Hyogo 657-8501, Japan |
| Abstract: | The fragment molecular orbital (FMO) scheme has been successfully used for a variety of large-scale molecules such as proteins and nucleic acids so far. We have applied the FMO calculations to the silicon-containing systems like polysilanes. The error caused by the fragmentation was examined by the Hartree–Fock method and the second-order Møller-Plesset (MP2) perturbation method for the ground state energy. The dynamic polarizability as a linear response property was also evaluated with and without the fragmentation. A series of numerical comparisons showed that the FMO scheme is applicable to silicon-based molecules with reasonable accuracy. This implied a potential availability of FMO calculations for the issues relevant to nanoscience and nanotechnology. |
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