Recent developments in the general atomic and molecular electronic structure system

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.

Keywords

Affiliated Institutions

• Western New England University US
• Argonne National Laboratory US
• Scripps (United States) US
• Frederick National Laboratory for Cancer Research US
• Ames National Laboratory US
• Hewlett Packard Enterprise (United States) US
• Scripps Institution of Oceanography US
• Physical Sciences (United States) US
• University of Nebraska–Lincoln US
• Australian National University AU
• Old Dominion University US
• Sandia National Laboratories US
• Pacific Northwest National Laboratory US
• Michigan State University US
• Battelle US
• Kyocera (Japan) JP
• Nanjing University CN
• Oak Ridge National Laboratory US
• Iowa State University US
• University of Colorado Denver US
• EP Analytics (United States) US
• Microsoft (United States) US
• National Institute of Advanced Industrial Science and Technology JP
• Purdue University West Lafayette US
• Lomonosov Moscow State University RU

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