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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
  • TCE

Version 2.x+ of the plugin is compatible only with aiida-core v1.0+

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.

MARVEL