Development Status of ABINIT-MP in 2022

We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations over 20 years. Several improvements for accelerated processing were made after the release of Open Version 2 Revision 4 at September 2021. Functionalities were enhanced as well. In this short report, we s...

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Bibliographic Details
Published in:Journal of computer chemistry, Japan Japan, 2022-01, Vol.21 (4)
Main Authors: MOCHIZUKI, Yuji, NAKANO, Tatsuya, SAKAKURA, Kota, WATANABE, Hiromasa, SATO, Shinya, OKUWAKI, Koji, AKISAWA, Kazuki, OHSHIMA, Satoshi, KATAGIRI, Takahiro, 祐志, 望月, 達也, 中野, 耕太, 坂倉, 啓正, 渡邊, 伸哉, 佐藤, 弘次, 奥脇, 和輝, 秋澤, 英男, 土居, 聡史, 大島, 孝洋, 片桐
Format: Article
Language:Japanese
Subjects:
Molecular orbitals
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Summary:We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations over 20 years. Several improvements for accelerated processing were made after the release of Open Version 2 Revision 4 at September 2021. Functionalities were enhanced as well. In this short report, we summarize such developments toward the next release of Revision 8.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2022-0037