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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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part3 improvements #3

Closed fabothch closed 3 years ago

fabothch commented 3 years ago

• fixed wrong prog in part3 • added wb97x-d3, wb97x-d3, wb97x-v for part3 • renamed folder for part3 to "part3 • part3 with smgsolv3 has to use prog3 = tm • part3 stops at nconf limit