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Can the output of python api include the HB energy ,XB energy,electrostat energy and repulsion energy ?

Open boyuezhong opened this issue 3 years ago • 1 comments

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boyuezhong avatar May 19 '21 08:05 boyuezhong

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

awvwgk avatar May 19 '21 17:05 awvwgk