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NWChem is actively developed by a consortium of developers and maintained by the [http://www.emsl.pnl.gov EMSL] located at the Pacific Northwest National Laboratory ([http://www.pnl.gov 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 [http://www.opensource.org/licenses/ecl2.php Educational Community License version 2.0] (ECL 2.0).   
NWChem is actively developed by a consortium of developers and maintained by the [http://www.emsl.pnl.gov EMSL] located at the Pacific Northwest National Laboratory ([http://www.pnl.gov 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 [http://www.opensource.org/licenses/ecl2.php Educational Community License version 2.0] (ECL 2.0).   
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The latest version of NWChem, version 6.1 is expected to be released by the end of the calendar year. Here is a [[NWChem_6.1 | preview]] of the new and updated capabilities that will be available.
The [[Media:NWChem_meeting_report_2007.pdf | NWChem development strategy]] is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.
The [[Media:NWChem_meeting_report_2007.pdf | NWChem development strategy]] is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.

Revision as of 13:01, 17 October 2011

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 basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativity

NWChem is actively 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).

The latest version of NWChem, version 6.1 is expected to be released by the end of the calendar year. Here is a preview of the new and updated capabilities that will be available.

The NWChem development strategy is focused on providing new and essential scientific capabilities to its users in the areas of kinetics and dynamics of chemical transformations, chemistry at interfaces and in the condensed phase, and enabling innovative and integrated research at EMSL. At the same time continued development is needed to enable NWChem to effectively utilize architectures of tens of petaflops and beyond.

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)