modified on 1 September 2010 at 10:57 ••• 9,660,819 views

Main Page

From NWChem

Revision as of 10:57, 1 September 2010 by WikiSysop (Talk | contribs)
Jump to: navigation, search

NWChem: Delivering High-Performance Computational Chemistry to Science

caption

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 and maintained by the Environmental Molecular Sciences Laboratory (EMSL) located at the Pacific Northwest National Laboratory (PNNL) in Washington State. The latest release (version 6.0) of the code is distributed as open-source under the terms of the Educational Community License (ECL) version 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) doi:10.1016/j.cpc.2010.04.018