I have been trying to optimise the geometry of compounds for DES formation using TurbomoeX 4.4.1 and I have been facing problem mentioned in the question. I have tried everything like from creating SMILES to downloading molefile. Nothing works against this error or max. number of iterations. The level of theory is DFT and DFT settings (functional BP86) and gridsize m3) where SCF convergence (energy convergence 10-6) [hartree] and DIIS damping (step 0.05). Please help/guide how can I resolve this problem? if I somehow am able to converge then the COSMO does not take the created .cosmo file by saying that the file is blank and not able to procee. Appreciate your help.
It sounds like you are experiencing convergence issues in Turbomole while optimizing the geometry of compounds for DES formation. Here are some suggestions you can try to resolve this issue:
Regarding the issue with COSMO not taking the created .cosmo file, make sure that the file is in the correct format and that the path to the file is correctly specified in the control file. You can also try using a different format for the file (e.g., SMD instead of COSMO) and see if that works.
