Recent developments in the general atomic and molecular electronic structure system

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…

• NS
  National Science Foundation
• UD
  U.S. Department of Defense
• UD
  U.S. Department of Energy
• IC
  Intel Corporation
• N
  Nvidia
• NC
  National Centre for Supercomputing Applications
• NI
  National Institutes of Health
• AF
  Air Force Office of Scientific Research
• AN
  Argonne National Laboratory