refinement transition_state ensmembles with CENSO

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

https://crest-lab.github.io/crest-docs/

GNU Lesser General Public License v3.0

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refinement transition_state ensmembles with CENSO #166

Closed marcostrasto closed 1 year ago

marcostrasto commented 1 year ago

Hi, any chance to adapt the censo/w orca protocol or similar to refine TS-ensembles? Maybe the answer is quite obvious so sorry in advance for my naivety... Marcos D. García

pprcht commented 1 year ago

Sorry, but I you have to ask here: https://github.com/grimme-lab/CENSO These are separate projects.