[Published online Journal of Computer Chemistry, Japan Vol.16, 119-122, by J-STAGE]
<Title:> FMOプログラムABINIT-MPの開発状況と機械学習との連携
<Author(s):> 望月 祐志, 坂倉 耕太, 秋永 宜伸, 加藤 幸一郎, 渡邊 啓正, 沖山 佳生, 中野 達也, 古明地 勇人, 奥沢 明, 福澤 薫, 田中 成典
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.
<Keywords:> キーワード：Fragment molecular orbital, FMO, ABINIT-MP, Interaction energy, Machine learning
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0051/_html/-char/ja/
<Title:> FMOプログラムABINIT-MPの開発状況と機械学習との連携
<Author(s):> 望月 祐志, 坂倉 耕太, 秋永 宜伸, 加藤 幸一郎, 渡邊 啓正, 沖山 佳生, 中野 達也, 古明地 勇人, 奥沢 明, 福澤 薫, 田中 成典
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.
<Keywords:> キーワード：Fragment molecular orbital, FMO, ABINIT-MP, Interaction energy, Machine learning
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0051/_html/-char/ja/
