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15.0 > Academic > NWChem (7.0.2)

  NWChem aims to provide its users with computational chemistry tools
that are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of
available parallel computing resources from high-performance parallel
supercomputers to conventional workstation clusters.


  The default configuration file is at:
  /usr/share/NWChem-VERSION/nwchemrc.default copy it to your working 
directory.

  If you want to install the Python module set the environment
variable PYTHON=yes.
  By default it uses a internal blas library, if you want to use
another blas library please set BLAS=yes and install blas and lapack.

This requires: mpich

Maintained by: William PC
Keywords: computational chemistry,biomolecules,nanostructures,solid-state
ChangeLog: NWChem