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Koki Ueda, Shusuke Yamanaka, Kazuto Nakata, Masahiro Ehara, Mitsutaka Okumura, Kizashi Yamaguchi and Haruki Nakamura Linear response function approach for the boundary problem of QM/MM methods International Journal of Quantum Chemistry 113

Version of Record online: 7 MAY 2012 | DOI: 10.1002/qua.24106

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Here, the use of linear response functions is proposed to construct guidelines to determine quantum mechanics and molecular mechanical boundaries in general. This could be examination of the validity of the concept of “nearsightedness” for finite molecular systems. The linear response function is closely related to the instability of the chemical bond for hydrogen molecule, resonating effects of π-conjugated systems, and the sp3 junction of polypeptide systems.

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