Publication Date

4-16-2020

Department

Ames Laboratory; Chemistry

Campus Units

Ames Laboratory, Chemistry

OSTI ID+

1616813

Report Number

IS-J 10331

DOI

10.1063/5.0005188

Journal Title

Journal of Chemical Physics

Volume Number

152

Issue Number

15

First Page

154102

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.

DOE Contract Number(s)

AC05-00OR22725

Language

en

Department of Energy Subject Categories

74 ATOMIC AND MOLECULAR PHYSICS

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, April 16, 2021

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