Kendall, Ricky A.; AprĂ , Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T. P.; Windus, Theresa L.; Wong, Adrian T. High performance computational chemistry: An overview of NWChem a distributed parallel application. (English) Zbl 1002.81571 Comput. Phys. Commun. 128, No. 1-2, 260-283 (2000). Summary: 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 distributed application modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem. Cited in 5 Documents MSC: 81V55 Molecular physics 81-08 Computational methods for problems pertaining to quantum theory Keywords:design and some implementation details Software:NWChem; POLYRATE PDF BibTeX XML Cite \textit{R. A. Kendall} et al., Comput. Phys. Commun. 128, No. 1--2, 260--283 (2000; Zbl 1002.81571) Full Text: DOI