TheoDORE Calculation is not finishing

felixplasser / theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

https://theodore-qc.sourceforge.io/

GNU General Public License v3.0

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TheoDORE Calculation is not finishing #49

Closed AvinashHari123 closed 3 months ago

AvinashHari123 commented 6 months ago

Dear Sir, TheoDORE calculation with the given keywords is not finishing. The calculation starts and at some point gets stuck even though it shows the calculation is running. What could be a possible remedy for the issue. The molecule being used is a dimer relatively large with 64C and 40H.

%nprocshared=28
%mem=120GB
%chk=AB_WB9.chk
# td=(50-50,nstates=10) wb97xd/6-311+g(d,p) pop=full gfinput iop(9/40=3,3/33=4)

felixplasser commented 6 months ago

Hi, thanks for writing. What do you mean exactly? The Gaussian job finishes and then TheoDORE gets stuck? I am happy to have a look if you post the gaussian log file and the TheoDORE input file here.