速報
FMOプログラムABINIT-MPの整備状況2023
キーワード:
キーワードFragment molecular orbital,
FMO,
ABINIT-MP,
Supercomputer,
A64FX,
SX-Aurora TSUBASA,
GPU
2024 年 23 巻 1 号 p. 4-8
詳細
2024 年 23 巻 1 号 p. 4-8
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.
