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NWChem: Delivering High-Performance Computational Chemistry to Science

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NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

NWChem software can handle

  • Biomolecules, nanostructures, and solid state
  • From quantum to classical, and all combinations
  • Gaussian functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativity

NWChem is developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. Researchers interested in contributing to NWChem should review the Developers page. The latest release (version 6.0) of the code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).

Citation

Please cite the following reference when publishing results obtained with NWChem:

M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)