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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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ERROR with the SHARK of orca when calling large basis #34

Open jouteurestaque opened 1 year ago

jouteurestaque commented 1 year ago

Hi I am using the old 1.1.2 version so maybe the last 1.2.0 version was made for this problem. calling B3LYP and cc-pVDZ for TTMS on the NMR module mode made it crash for matrice problem the solution provided but the ORCA forum was to remove shark

%shark PartialGCFlag 0 end

I am guessing we can use the new editable censo_ORCA_editable.dat I could implement this line? THANKS

jouteurestaque commented 1 year ago

related to that new editable dat, I guess It should resolve problem I have when using QZVP leading to too much memory per core. it failed if I keep the %MaxCore 8000