Description:

aiidanwchem 3.0.1

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.

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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