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：0

作者：

Tamura, Katsuhiro ^{[1
,2
]}

Inadomi, Yuichi ^{[3
,4
]}

Nagashima, Umpei ^{[1
,3
,4
]}

机构：

[1] Department of Chemistry, Tsukuba University, 1-1-1 Tennodai, Tsukuba 305-8571

[2] Shizuoka Industrial Research Institute of Shizuoka Prefecture, 2078 Makigaya, Aoi-ku, Shizuoka 421-1298

[3] Research Institute of Computational Science, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba 305-8561

[4] Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi 332-0012

来源：

Bulletin of the Chemical Society of Japan | 2007年 / 80卷 / 04期

关键词：

Molecular dynamics;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Journal article (JA)

引用

页码：721 / 723

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