NWChem

Author

E. Apra, T.L. Windus, T.P. Straatsma, E.J. Bylaska, W. de Jong, S. Hirata, M. Valiev, M. Hackler, L. Pollack, K. Kowalski, R. Harrison, M. Dupuis, D.M.A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A.A. Auer, E. Brown, G. Cisneros, G. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong and Z. Zhang.

Origin

NWChem Version 5.1, as developed and distributed by Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352 USA, and funded by the U. S. Department of Energy, was used to obtain some of these results.

Version

NWChem 5.1

Official Web Site

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

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 5.1 can be found on the Environmental Molecular Sciences Laboratory (EMSL) website at

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

Implementation and Access

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

Please refer to the man page for more details on local implementation.

The previous two versions of the code (4.7 and 5.0) are still available via the $CHEM/runnwchem47 and $CHEM/runnwchem5 commands, respectively.

Machines

Available on Magellan.

Documentation

The NWChem User Guide is available as a PDF file in the directory $CHEM/doc/nwchem/nwchem5.1.

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

Further information can also be found on the NWChem website:
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

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 use the following citation when publishing results obtained with NWChem:

Apra, E.; Windus, T.L.; Straatsma, T.P.; Bylaska, E.J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; Harrison, R.; Dupuis, M.; Smith, D.M.A; Nieplocha, J.; Tipparaju V.; Krishnan, M.; Auer, A.A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z.; NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.

High Performance Computational Chemistry: an Overview of NWChem a Distributed Parallel Application, Kendall, R.A.; Apra, E.; Bernholdt, D.E.; Bylaska, E.J.; Dupuis, M.; Fann, G.I.; Harrison, R.J.; Ju, J.; Nichols, J.A.; Nieplocha, J.; Straatsma, T.P.; Windus, T.L.; Wong, A.T. Computer Phys. Comm., 2000, 128, 260-283 .

If you use the DIRDYVTST portion of NWChem, please also use the additional citation:

DIRDYVTST, Yao-Yuan Chuang and Donald G. Truhlar, Department of Chemistry and Super Computer Institute, University of Minnesota; Ricky A. Kendall,Scalable Computing Laboratory, Ames Laboratory and Iowa State University; Bruce C. Garrett and Theresa L. Windus, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory.