Fragmentation position dependency of the total energy and atomic charge difference between the fragment MO method and conventional ab initio SCF-MO method. A case of (-)-epicatechin gallate with STO-3G basis set

被引：6
|
作者：
Tamura, Katsuhiro
Inadomi, Yuichi
Nagashima, Umpei
机构：
[1] Univ Tsukuba, Dept Chem, Tsukuba, Ibaraki 3058571, Japan
[2] Shizuoka Ind Res Inst Shizuoka Prefecture, Aoi Ku, Shizuoka 4211298, Japan
[3] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058561, Japan
[4] Japan Sci & Technol Agcy, Core Res Evolut Sci & Technol, Kawaguchi 3320012, Japan
来源：
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2007年 / 80卷 / 04期
关键词：
D O I：
10.1246/bcsj.80.721
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The fragmentation pattern dependence of the total energy and atomic charge difference between the fragment MO method and conventional ab initio Hartree-Fock SCF-MO method (HFMO) was investigated using 44 patterns of (-)-Epicatechin gallate. Both differences were sensitive to the fragmentation pattern. A "best" pattern for which results comparable to HFMO can be achieved, exists.
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收藏
页码：721 / 723
页数：3
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    Nagashima, Umpei
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