NWChem
Scalable computational chemistry software for HF, DFT, MP2, and coupled cluster calculations. MPI-parallel for large-scale electronic structure simulations.
| Version | 6.8.1 |
|---|---|
| Creator | NWChem Development Team |
| Delivery | docker |
| Install | docker pull paramus/nwchem:latest |
| Requirements | docker: True; ram: 8GB minimum, 16GB recommended; disk: 4GB; cpu: Multi-core recommended; mpi: Enabled, 2+ processes recommended |
Keywords
quantum-chemistrydfthartree-fockcoupled-clustermp2hpcmpielectronic-structure
Citation
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations