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
• Ground and excited-states
• Gaussian basis functions or plane-waves
• Scaling from one to thousands of processors
• Properties and relativistic effects

NWChem is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State.

Usage

Required modules

1. intel/2021.3.0
2. mvapich2/2.3.4 OR mpich/3.3.2

srun $(which nwchem] [input file] > [output file]

Example

Sample input and submission script is available at /share/Apps/examples/nwchem

Links

For more information visit https://nwchemgit.github.io/Home.html