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grimme-lab / enso

energetic sorting of conformer rotamer ensembles
https://xtb-docs.readthedocs.io/en/latest/enso_doc/enso.html
GNU Lesser General Public License v3.0
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extraction of coupling #16

Open jouteurestaque opened 1 year ago

jouteurestaque commented 1 year ago

Hi, anybody wrote a script to extract properly the coupling constant for ANMR??? Otherwise I can do it?

CHeers