Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Development Status of ABINIT-MP in 2023
Yuji MOCHIZUKITatsuya NAKANOKota SAKAKURAKoji OKUWAKIHideo DOIToshihiro KATOHiroyuki TAKIZAWAAkira NARUSESatoshi OHSHIMATetsuya HOSHINOTakahiro KATAGIRI
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2024 Volume 23 Issue 1 Pages 4-8

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Abstract

In August 2023, we released the latest version of our ABINIT-MP program, Open Version 2 Revision 8. In this version, the most commonly used FMO-MP2 calculations are even faster than in the previous Revision 4. It is now also possible to calculate excitation and ionization energies for regions of interest. Improved interaction analysis is also available. In addition, we have started GPU-oriented modifications. In this preliminary report, we present the current status of ABINIT-MP.

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© 2024 Society of Computer Chemistry, Japan
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