Document Type

Article

Publication Date

2020

DOI

10.1063/5.0005188

Publication Title

The Journal of Chemical Physics

Volume

152

Issue

15

Pages

1-26

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.

Comments

This article may be downloaded for personal use only. Any other use requires prior permission of the authors and AIP Publishing. This article appeared in

Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., . . . Gordon, M. S. (2020). Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics, 152(15), 1-26. doi:10.1063/5.0005188

and may be found at http://dx.doi.org/10.1063/5.0005188.

Original Publication Citation

Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., . . . Gordon, M. S. (2020). Recent developments in the general atomic and molecular electronic structure system. The Journal of Chemical Physics, 152(15), 1-26. doi:10.1063/5.0005188

Available for download on Friday, April 16, 2021

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