how to not use XTB optimizer

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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how to not use XTB optimizer #46

Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

Hi I would like to use the orca optimization for CeNSo noticing some big dfifference in anionic species. But using the ANCOPT off, return in ERROR: optimization in CONF1/r2scan-3c not converged..

cannot find a explaination somewhere

Thank for your help

fabothch commented 1 year ago

The answer is quiet simple: within CENSO you can only use the ANCopt optimizer!