- NWChem
-
Developer(s) Pacific Northwest National Laboratory Stable release 6.0 / Sept 2010 Operating system Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X Type Computational Chemistry License Open Source. Educational Community License version 2.0 (ECL 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). Most of the implementation has been funded by the EMSL Construction Project.
Contents
Capabilities
- Molecular mechanics
- Molecular dynamics
- Hartree–Fock (self-consistent field method)
- Density functional theory
- Time-dependent density functional theory
- Post-Hartree–Fock methods, including MP2 in the resolution of identity approximation (RI-MP2[4]), multiconfigurational self-consistent-field (MCSCF) theory, selected configuration interaction (CI), Møller–Plesset perturbation theory (MP2, MP3, MP4), configuration interaction (CISD, CISDT, CISDTQ), and coupled cluster theory (CCSD, CCSDT, CCSDTQ, EOMCCSD, EOMCCSDT, EOMCCSDTQ). The Tensor Contraction Engine, or TCE, provides most of the functionality for the correlated methods, and can be used to develop additional many-body methods using a Python interface. A full list of approximate coupled-cluster methods is available on the website.
- QM/MM
- ONIOM
References
- ^ Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J. et al. (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.
- ^ Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin et al. (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.
- ^ Authors and Contributors listed in version 6.0: E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
- ^ 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
- NWChem Homepage
- NWChem 6.0 binaries for win32 with the Álvaro Vázquez-Mayagoitia's AIM Wavefunction files Generator included and GUI shell for Windows
Graphic shells
Categories:- Computational chemistry software
- Free science software
Wikimedia Foundation. 2010.
