NWChem
Computing Applications (HPC) ECL-2.0 (Free)
About
A computational chemistry platform providing Hartree-Fock, DFT, MP2, and coupled cluster methods with MPI parallelization for electronic structure simulations on computing clusters.
Key Features
- Methods: HF, DFT, MP2, CCSD, CCSD(T)
- Basis sets: Gaussian, plane-wave
- Parallelization: MPI, Global Arrays
- Properties: NMR, gradients, Hessians
Citation
Valiev, M. et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181, 1477-1489 (2010). DOI:10.1016/j.cpc.2010.04.018
Frequently Asked Questions
What is NWChem?
NWChem is a computing applications (hpc) application available in the Paramus App Store. A computational chemistry platform providing Hartree-Fock, DFT, MP2, and coupled cluster methods with MPI parallelization for electronic structure simulations on computing clusters.
Is NWChem free to use?
Yes. NWChem is distributed under the ECL-2.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install NWChem?
NWChem is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select NWChem for one-click deployment.
What are the key features of NWChem?
Key features of NWChem include: Methods: HF, DFT, MP2, CCSD, CCSD(T); Basis sets: Gaussian, plane-wave; Parallelization: MPI, Global Arrays; Properties: NMR, gradients, Hessians.
What type of application is NWChem?
NWChem belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does NWChem run on?
NWChem runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can NWChem be automated or integrated with AI workflows?
Yes. NWChem is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite NWChem in publications?
The recommended citation for NWChem is: Valiev, M. et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181, 1477-1489 (2010). DOI:10.1016/j.cpc.2010.04.018