Current Status of ABINIT-MP Open Series

Yuji Mochizuki,Yoshinobu Akinaga,Kota Sakakura,Hiromasa Watanabe,Kouichiro Kato,Naoki Watanabe,Koji Okuwaki,Tatsuya Nakano,Kaori Fukuzawa

JOURNAL OF COMPUTER CHEMISTRY-JAPAN（2019）

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摘要

We have been developing an original program named ABINIT-MP for fragment molecular orbital (FMO) calculations. Various functionalities for interaction analyses, e.g. PIEDA (Pair Interaction Energy Decomposition Analysis), have been augmented in Revision 10 and Revision 15 of the ABINIT-MP Open Series Version 1. In this Letter, we briefly describe such new features.

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关键词

Fragment molecular orbital,FMO,ABINIT-MP,Interaction analysis,Correlation energy correction

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