Overview:

NWChem is a comprehensive software package for atomistic simulations widely used in chemistry, biology, and material science areas.  Capabilities include force field based methods as well as first principles based methods. Besides robust implementations of Density Functional Theory with a wide range of modern functionals, there are also implemented most of the wave function based methods, such as CI, MP, CC, for very accurate calculations of various electronic structure properties. It is optimized on various computer platforms for massively parallel calculations. Simulations for both periodic systems and non-periodic systems are supported. For details please see: http://www.emsl.pnl.gov/capabilities/computing/nwchem/capabilities.jsp

Applications:

There are a wide range of applications performed with NWChem. If you have a project in mind that requires atomistic simulations, most likely you can find that NWChem may meet your needs. For specific applications please send an email to zyzhang@stanford.edu  

Developers:

NWChem is currently maintained and distributed at Pacific Northwest National Laboratory.

Getting Started:

          http://www.emsl.pnl.gov/capabilities/computing/nwchem/

Relevant Research Articles and Webpages:

http://www.emsl.pnl.gov/capabilities/computing/nwchem/pubs.jsp

Questions, Comments...

Please contact:

Zhiyong Zhang @ zyzhang@stanford.edu

or

Derek Stewart, Ph.D.
stewart (at) cnf.cornell.edu
Cornell Nanoscale Facility