Dear users, we have installed a new software: NWChem 7.0.2:
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
NWChem: NWChem/7.0.2
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Description:
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.
You will need to load all module(s) on any one of the lines below before the "NWChem/7.0.2" module is available to load.
intel-compilers/2022.1.0 impi/2021.6.0
Help:
Description
===========
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.
More information
================
- Homepage: https://www.nwchem-sw.org
Best,
HPC team