FMO結晶エネルギーを用いた結晶構造予測の高精度化

The aim of this study is to improve the accuracy of crystal structure prediction for Target XXIII, which was the target of the 6th Crystal Structure Prediction Blind Test (CSP6), by using the fragment molecular orbital (FMO) method. The intermolecular interaction analysis revealed that the dispersio...

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Bibliographic Details
Published inJournal of Computer Chemistry, Japan Vol. 20; no. 3; pp. 92 - 93
Main Authors 内海, 洋平, 奥脇, 弘次, 中山, 尚史, 小畑, 繁昭, 米持, 悦生, 後藤, 仁志, 古石, 誉之, 梅田, 大貴, 福澤, 薫
Format Journal Article
LanguageJapanese
Published 日本コンピュータ化学会 2021
Subjects
ABINI-MP
CONFLEX
Crystal structure prediction
Fragment molecular orbital method
Polymorphism
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ISSN1347-1767
1347-3824
DOI10.2477/jccj.2021-0041

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Summary:The aim of this study is to improve the accuracy of crystal structure prediction for Target XXIII, which was the target of the 6th Crystal Structure Prediction Blind Test (CSP6), by using the fragment molecular orbital (FMO) method. The intermolecular interaction analysis revealed that the dispersion interaction is stronger than the electrostatic interaction in all crystal polymorphs. In our method, the three correct structures included in the predicted structures were located within the top five. Furthermore, it was possible to evaluate the stability of polymorphs by the difference of intramolecular hydrogen bonds.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2021-0041