High performance computational chemistry : An overview of NWChem a distributed parallel application ✩

@inproceedings{Kendall2000HighPC,
  title={High performance computational chemistry : An overview of NWChem a distributed parallel application ✩},
  author={Ricky A. Kendall and Edoardo Apr{\'a} and David E. Bernholdt and Eric J. Bylaska and Michel Dupuis and George I. Fann and Robert J. Harrison and Jialin Ju and J. A. Nichols and Jarek Nieplocha and Tjerk P. Straatsma and Theresa L. Windus and Adrian T. Wong},
  year={2000}
}
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully… CONTINUE READING
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