aiida-nwchemex

An AiiDA plugin for the NWChemEx package.

An earlier version of this plugin was used in the preprint https://doi.org/10.48550/arXiv.2211.14688 (see CITATION).

Contents

• the aiida_nwchemex package provides basic input/output handling for NWChemEx in AiiDA
• the aiida_nwchemex_cc package contains a coupled-cluster workflow that relies on aiida_nwchemex

Contributing

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Trademarks

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