NWCHEM (Application)


NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

Availability Table

System Versions
orca 6.1, 6.5, 6.6

Mailing List

To sign up for email notices about pending version updates, removals and other important announcements for this software package, sign in.

Change Log

o Jan 14 2015: Installed nwchem/6.6 on brown, orca, redfin and saw.
o Oct 22 2015: Removed nwchem/6.1 from hound and added to mako.
o Jan 14 2015: Installed nwchem/6.5 on brown, hound, orca, redfin and saw.
o Jun 22 2012: Installed nwchem/6.1 on ib systems brown, hound, orca and saw.
o Nov 19 2010: Removed nwchem/5.1.1 from bull, narwhal, requin, saw, whale and zebra. Installed nwchem/6.0 on angel, brown, bull, goblin, guppy, hound, kraken, mako, narwhal, rainbow, requin, saw, whale and zebra.