Recent developments in the general atomic and molecular electronic structure system

TLDR

The abstract discusses the role of GPUs and power‑consumption challenges in the context of LibCChem’s new features. The authors briefly outline forthcoming enhancements to the software. They describe new fragmentation, hybrid MPI/OpenMP, and RI‑MP2 methods, and discuss the maintenance and development process of GAMESS. The paper presents newly implemented GAMESS features, including coupled‑cluster and various density‑functional/tight‑binding methods.

Abstract

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.