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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 General Public License v3.0
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GNF2 for censo #45

Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

HI. I know this is an odd request, but would it be possible to add the gnf1 and 2 for censo. I have trouble with the deprotonated crest for some tricky cmpounds, and the only possibility I found was using ORCA to do those deprotonate_0.xyz would be quite handy if I could simulate a deprotonate with censo..on part 2

Thank you guys

fabothch commented 1 year ago

CENSO is used for refining geometries and (free) energies at a level higher than the semi empirical GFNn-xTB level. Therefore reoptimizing geometries with GFNn-xTB in Part2 is not our focus and/or necessary.