AiiDA-NWChem is the AiiDA plugin for the NWChem code.
The plugin provides support for the following calculation tasks:
- energy
- optimize
- freq
...using these theory types:
- scf
- dft
- NWPW Band
- TCE
Version 2.x+ of the plugin is compatible only with aiida-core v1.0+
The documentation for this package can be found on Read the Docs at http://aiida-nwchem.readthedocs.io/en/latest/
This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.
