ANMR read from anmr_nucinfo written by crest_2.10

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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ANMR read from anmr_nucinfo written by crest_2.10 #7

Closed fabothch closed 4 years ago

fabothch commented 4 years ago

The information on chemical and magnetical equivalency is not processed correctly. This seems to be the case because of a different output of the file anmr_nucinfo in crest_2.10.

Current work around until fixed: process crest_rotamers.xyz with cregen and an older crest version and use the anmr_nucinfo file from the older version.