Linear response function approach for the boundary problem of QM/MM methods (pages 336–341)
Koki Ueda, Shusuke Yamanaka, Kazuto Nakata, Masahiro Ehara, Mitsutaka Okumura, Kizashi Yamaguchi and Haruki Nakamura
Article first published online: 7 MAY 2012 | DOI: 10.1002/qua.24106
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.