Enhancement of energy decomposition analysis in fragment molecular orbital calculations

被引：4

作者：

Matsuoka, Sota ^{[1
,2
]}

Sakakura, Kota ^{[3
]}

Akinaga, Yoshinobu ^{[4
]}

Akisawa, Kazuki ^{[1
,2
]}

Okuwaki, Koji ^{[1
,2
,5
]}

Doi, Hideo ^{[1
,2
]}

Mochizuki, Yuji ^{[1
,2
,6
,7
,8
]}

机构：

[1] Rikkyo Univ, Dept Chem, Tokyo, Japan

[2] Rikkyo Univ, Fac Sci, Res Ctr Smart Mol, Tokyo, Japan

[3] Fdn Computat Sci, Kobe, Japan

[4] VINAS Co Ltd, Keihan-Doujima Bld, Osaka, Japan

[5] JSOL Corp, Kudan-Kaikan Terrace, Tokyo, Japan

[6] Univ Tokyo, Inst Ind Sci, Tokyo, Japan

[7] Rikkyo Univ, Fac Sci, Dept Chem, 3-34-1 Nishi-ikebukuro,Toshima Ku 171-8, Tokyo, Japan

[8] Rikkyo Univ, Res Ctr Smart Mol, Fac Sci, 3-34-1 Nishi-ikebukuro,Toshima Ku 171-8, Tokyo, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2024年 / 45卷 / 12期

关键词：

dispersion interaction; energy decomposition analysis; fragment molecular orbital method; RESP charge; BASIS-SET; CHARGES; DNA;

D O I：

10.1002/jcc.27297

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Energy decomposition analysis is one of the most attractive features of fragment molecular orbital (FMO) calculations from the point of view of practical applications. Here we report some enhancements for PIEDA in the ABINIT-MP program. One is a separation of the dispersion-type stabilization from the electron correlation energy, traditionally referred to as the "dispersion interaction" (DI). Another is an alternative evaluation of the electrostatic (ES) interaction using the restrained electrostatic potential (RESP) charges. The GA:CT stacked base pair and the Trp-Cage miniprotein were used as illustrative examples. The GA:CT stacked base pair is an illustrative example of two different types of interactions. One is the H-bond stabilized mainly by Electrostatic interaction and charge-transfer. The other is the stacking interaction dominated by dispersion. Our enhanced energy decomposition analysis helps to distinguish between the interaction types.image

引用

页码：898 / 902

页数：5

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