Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.
NWChem is an electronic-structure code that is suitable to perform complex calculations on molecular structure. It was specifically designed to perform well on high-performance parallel computers. The installation on the SunFire cluster of HPCVL employs the MPI message passing package for parallel execution.
NWChem allows, among others, the following calculations to be performed:
For a more complete list, see the official NWChem homepage and click on "capabilities".