Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme
作者： Yoshio Okiyama , Kaori Fukuzawa , Haruka Yamada , Yuji Mochizuki , Tatsuya Nakano
DOI: 10.1016/J.CPLETT.2011.04.070
关键词: Interaction energy 、 Perturbation theory 、 Fragment molecular orbital 、 Atomic physics 、 Electrostatics 、 Counterpoise 、 Basis set superposition error 、 Chemistry 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract Basis set superposition error (BSSE) correction with counterpoise (CP) procedure under the environmental electrostatic potential is newly introduced to interfragment interaction energy (IFIE), which important for analysis in fragment molecular orbital method. The CP IFIE applied a stacked dimer of base pair and protein–ligand complex estrogen receptor 17β-estradiol scaled third-order Moller–Plesset perturbation theory. BSSEs amount about quarter hydrogen-bonding interactions half or even more dispersion interactions. Estimation therefore preferred quantitative discussion.
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