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Article
Recent developments in the general atomic and molecular electronic structure system
Ames Laboratory Accepted Manuscripts
  • Giuseppe M. J. Barca, Australian National University
  • Dipayan Datta, Iowa State University and Ames Laboratory
  • Anastasia Gunina, Iowa State University and Ames Laboratory
  • Taylor Harville, Iowa State University and Ames Laboratory
  • Joani Mato, Iowa State University and Ames Laboratory
  • Buu Q. Pham, Iowa State University and Ames Laboratory
  • David Poole, Iowa State University and Ames Laboratory
  • Spencer R. Pruitt, Iowa State University and Ames Laboratory
  • Klaus Ruedenberg, Iowa State University and Ames Laboratory
  • Tosaporn Sattasathuchana, Iowa State University and Ames Laboratory
  • Michael W. Schmidt, Iowa State University and Ames Laboratory
  • Jorge L. Galvez Vallejo, Iowa State University and Ames Laboratory
  • Bryce Westheimer, Iowa State University and Ames Laboratory
  • Peng Xu, Iowa State University and Ames Laboratory
  • Federico Zahariev, Iowa State University and Ames Laboratory
  • Mark S. Gordon, Iowa State University and Ames Laboratory
  • et al.
Publication Date
4-16-2020
Department
Ames Laboratory; Chemistry
OSTI ID+
1616813
Report Number
IS-J 10331
DOI
10.1063/5.0005188
Journal Title
Journal of Chemical Physics
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
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Citation Information
Giuseppe M. J. Barca, Dipayan Datta, Anastasia Gunina, Taylor Harville, et al.. "Recent developments in the general atomic and molecular electronic structure system" Vol. 152 Iss. 15 (2020) p. 154102
Available at: http://works.bepress.com/mark_gordon/457/