Linear-scaling electronic structure calculation program based on divide-and-conquer method

Abstract

Abstract 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.