NWChem

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. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity.

Known Issues

NWChem is not supported on BEAR Cloud or CaStLeS VMs. It should only be used on BlueBEAR.

More Information

For more information visit the NWChem website.

Available Versions

These versions of NWChem are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version BEAR Apps Version
7.0.0-iomkl-2019b-Python-3.7.4 2019b