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.
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
Repository Citation
Barca, Guiseppe M.J.; Bertoni, Colleen; Carrington, Laura; Datta, Dipayan; De Silva, Nuwan; Deustua, J. Emillano; Fedorov, Dmitri G.; Cour, Jeffrey R.; Gunina, Anastasia O.; Guidez, Emilie; Harville, Taylor; Irle, Stephan; Ivanic, Joe; Kowalski, Karol; Leang, Sarom S.; Li, Wei; Lutz, Jesse J.; Magoulas, Ilias; Mato, Joani; Mironov, Vladimir; Nakata, Hiroya; Pham, Buu Q.; Piecuch, Piotr; Poole, David; Pruitt, Spencer R.; Rendell, Alistair P.; Roskop, Luke B.; Ruedenberg, Klaus; Sattasathuchana, Tosaporn; Schmidt, Michael W.; Shen, Jun; Slipchenko, Lyudmila; Sosonkina, Masha; Sundriyal, Vaibhav; Tiwari, Ananta; Galvez Vallejo, Jorge L.; Westheimer, Bryce; Włoch, Marta; Xu, Peng; Zahariev, Federico; and Gordon, Mark S., "Recent Developments in the General Atomic and Molecular Electronic Structure System" (2020). Computational Modeling & Simulation Engineering Faculty Publications. 59.
https://digitalcommons.odu.edu/msve_fac_pubs/59
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.