NWChem is optimised for large-scale simulations on modern HPC systems, enabling the study of complex chemical phenomena. Its modular architecture allows for continuous improvement, making it a trusted tool for high-accuracy computational chemistry in both isolated molecules and extended materials. It includes a range of quantum mechanical methods such as Density Functional Theory (DFT), Hartree-Fock and post-Hartree-Fock approaches.
Inductiva stays up to date with the latest versions of NWChem. Below is a list of the supported versions, along with their respective release dates:
To use a specific NWChem version, simply specify it when initializing the simulator:
nwchem = inductiva.simulators.NWChem(\
version="7.2.3")
If you need to use a version not listed here, please feel free to Contact Us. We’ll be happy to accommodate your request!
Each version of NWChem in the Inductiva API has its own publicly available container image, so you can also use it to run simulations. These images are hosted in our Docker Hub repository, Kutu, and you can find the Dockerfile details for each version here.
The Inductiva Guide to NWChem ⚛️
Learn to run and scale NWChem simulations on the Inductiva.AI Cloud HPC platform. Explore tutorials and benchmarks for quantum & molecular modeling.
Test Your Inductiva Setup
Test your Inductiva.AI setup by running a quick NWChem simulation in the cloud before scaling to larger quantum & molecular studies.