NWChem
 | |
| Developer(s) | Pacific Northwest National Laboratory |
|---|---|
| Stable release | 6.5 / Sept 2014 |
| 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
- 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.; 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.
- ↑ 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.
- ↑ 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
- ↑ 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 binaries for win32 and LINUX with Open-MPI with the Álvaro Vázquez-Mayagoitia's AIM Wavefunction files Generator included and GUI shell for Windows
Graphic shells
- ECCE (official GUI for NWChem) - input generation, remote submission, analysis, extensive visualization
- Ascalaph Designer - model construction
- Chemcraft - results analysis.
- Jmol - cross-platform viewer.