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NWCHEM

NWChem is a massively parallel software package with a wide array of computational chemistry functionality, for both QM, QM/MM calculations.

Category:  Chemistry

 

Usage Notes:

Show the software versions:  module avail nwchem

Loading the module will set the path and any necessary variables:  module load nwchem/version

The environmental variable $NWCHEM_HOME will be defined.  A sample PBS script is available in the $NWCHEM_HOME directory.