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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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Abs. Entropy Calculation #40

Closed amrhamedp closed 1 year ago

amrhamedp commented 1 year ago

Hello, Regarding the instructions provided here https://github.com/grimme-lab/mol-entropy : -Can you please provide an example input for the frequency calculation that you used for turbomole to obtain vibspectrum ? -I would also appreciate if you provide an example for censo input to optimize the structure using DFT.

fabothch commented 1 year ago

Please contact the author of https://github.com/grimme-lab/mol-entropy for these details!