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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calling some functions add automatically d4 #33

Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

hi I am still using this version for a bit so did not try the new one. But I noticed whatever I tried to call like b3lyp or pbe0, it adds the d4 automatically at the start of the censo program.

Thanks for this great program

fabothch commented 1 year ago

Hi, this is intended behavior to be in line with older versions where pbe0 or b3lyp would map to pbe0-d3 or b3lyp-d3. If you want to use a density functional without any dispersion correction you have to call them like: b3lyp-novdw or pbe0-novdw. The available functionals without dispersion correction should be listed when calling censo -tutorial

jouteurestaque commented 1 year ago

indeed thanks now I see them. did not no what they were indeed. thank you I have a couple I will post