aiida-nwchem

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
• NWPW PSPW
• TCE

Compatibility matrix

The matrix below shows the versions of aiida-core and Python with which the plugin is compatible for various plugin version ranges:

Plugin	AiiDA	Python
v3.0 < v4.0
v2.0 < v3.0

Documentation

The documentation for this package can be found on Read the Docs at http://aiida-nwchem.readthedocs.io/en/latest/

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation.