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• 18:55, 20 October 2022 James talk contribs created page NWChem (Created page with "NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. The software is available on PENZIAS and ANDY. On both servers the module for NWChem must be loaded "prior" to run a job with the command: <pre> module load nwchem </pre> The above command will load the "default" version of NWChem. ====Performance Considerations==== The NWChem is GPU enabled meaning it supports GPU so the package can be used both in CPU or in "h...")