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NWChem

General Information

Short Description: NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

Category: Computational Chemistry

Installation Information

Version: 5.0      Version Date: September 2006

Technical support:  Please contact Research Services (researchservices@bc.edu)

Terms of Use:  

License Information

Number of Licenses: Licensed for use on the Scorpio Linux Cluster.

Type of License:  Network

Installed Sites: Scorpio Linux Cluster.

Installed Platforms: Linux

Vendor/Developer:  Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL)

Vendor Website: www.emsl.pnl.gov/docs/nwchem/nwchem.html

Usage Information

To use first load the nwchem module by typing:

    module load nwchem

Documentation

 For information about NWChem, see: www.emsl.pnl.gov/docs/nwchem/nwchem.html 

Citation

The EMSL Software Agreement stipulates that the use of NWChem will be acknowledged in any publications which use results obtained with NWChem.  For the proper citation, see Section 1.1 of the User's Manual at: www.emsl.pnl.gov/docs/nwchem/nwchem.html