NWChem

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NWChem
MS3 NWChem.logo3.png
Developer(s) Pacific Northwest National Laboratory
Stable release
6.6 / October 20, 2015
Repository https://svn.pnl.gov/svn/nwchem/trunk
Operating system Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X
Type Computational Chemistry
License Educational Community License 2.0
Website www.nwchem-sw.org

NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.[1][2][3] It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project.

Capabilities[edit]

References[edit]

  1. ^ Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J.; Aprà, E.; Windus, T. L.; De Jong, W. A. (2010). "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations". Computer Physics Communications. 181 (9): 1477–1489. Bibcode:2010CoPhC.181.1477V. doi:10.1016/j.cpc.2010.04.018. 
  2. ^ Kendall, Ricky A.; Aprà, 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. (2000). "High performance computational chemistry: an overview of NWChem a distributed parallel application". Computer Physics Communications. 128 (1–2): 260–283. Bibcode:2000CoPhC.128..260K. doi:10.1016/S0010-4655(00)00065-5. 
  3. ^ Authors and Contributors listed in version 6.5: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. http://www.nwchem-sw.org/index.php/Authors_and_Contributors
  4. ^ Bernholdt, David E.; Harrison, Robert J. (1996). "Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers". Chemical Physics Letters. 250 (5–6): 477–484. Bibcode:1996CPL...250..477B. doi:10.1016/0009-2614(96)00054-1. 

External links[edit]

Graphical shells[edit]

  • ECCE (official GUI for NWChem), supports input generation, remote submission, analysis, extensive visualization
  • Ascalaph Designer, a free and open source software package for model construction
  • Chemcraft, a proprietary software for visualization and analysis of results