NWChem

Author

NWChem Core Developer Team: W. A. de Jong, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, H. J. J. van Dam and T. P. Straatsma

Active Developers: E. Apra, R. J. Harrison, T. L. Windus, J. R. Hammond, J. Autschbach, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, Y. Zhao and A. Vazquez-Mayagoitia

A list of Contributors and Inactive Developers can be found at http://www.nwchem-sw.org/index.php/Developer

Origin

Northwest Computational Chemistry Package (NWChem) 6.0
Environmental Molecular Sciences Laboratory (EMSL)
Pacific Northwest National Laboratory
Richland, WA 99352
USA

Version

NWChem 6.0 & 5.1

Official Web Site

http://www.nwchem-sw.org/

Brief Program Description

NWChem is a computational chemistry package that has been specially designed to run efficiently in parallel, both on high-performance parallel supercomputers and on workstation clusters.

Areas of Application

NWChem supports a wide range of functionality and can be used to compute the properties of molecular and periodic systems using most standard quantum chemistry methods. It can also be used to perform both classical molecular dynamics and free energy simulations, and hybrid QM/MM calculations. A full listing of the functionality that is available in NWChem 6.0 can be found on the NWChem website at

http://www.nwchem-sw.org/

Implementation and Access

NWChem 6.0 is available on Magellan and can be accessed via the $CHEM/runnwchem6 command. This version can run in serial or in parallel on Magellan.

NWChem 5.1 is still available on Magellan and can be accessed via the $CHEM/runnwchem command. This version can run in serial or in parallel on Magellan.

Machines

Available on Magellan.

Documentation

The NWChem User Guide can be viewed online from the EMSL website at

http://www.nwchem-sw.org/index.php/NWChem_Documentation

There is a Unix-style man page containing information on the local implementation of NWChem, accessible by typing: man runnwchem6

Literature References

References are listed in the NWChem User Manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

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)