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grimme-lab / xtb-python

Python API for the extended tight binding program package
https://xtb-python.readthedocs.io
GNU Lesser General Public License v3.0
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Can the output of python api include the HB energy ,XB energy,electrostat energy and repulsion energy ? #51

Open boyuezhong opened 3 years ago

boyuezhong commented 3 years ago

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awvwgk commented 3 years ago

This would require the C-API of xtb to expose this quantities, which is currently not available through an API call.