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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
Version: 5.0 Version Date: September 2006
Technical support: Please contact Research Services (firstname.lastname@example.org)
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
To use first load the nwchem module by typing:
module load nwchem
For information about NWChem, see: www.emsl.pnl.gov/docs/nwchem/nwchem.html
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