aiida-nwchem 3.0.1
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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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