There is a newer version of 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
Accessing NWChem 7.0.0-intel-2019b-Python-3.7.4
To load the module for NWChem 7.0.0-intel-2019b-Python-3.7.4 please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):
module load NWChem/7.0.0-intel-2019b-Python-3.7.4
BEAR Apps Version
NWChem is not supported on BEAR Cloud or CaStLeS VMs. It should only be used on BlueBEAR.
For more information visit the NWChem website.
This version of NWChem has a direct dependency on:
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.
Last modified on 1st September 2020