In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.
|ジャーナル||Procedia Computer Science|
|出版ステータス||Published - 2011|
|イベント||11th International Conference on Computational Science, ICCS 2011 - Singapore, Singapore|
継続期間: 2011 6 1 → 2011 6 3
ASJC Scopus subject areas
- Computer Science(all)