As part of my research project, we are using turbomole and cosmotherm to determine the charge densities of the ligands we are using. I've run several ligand files on the server that most of my research colleagues use for turbomole runs and I've been able to extract .cosmo files from the CosmofilesBP-TZVP folder generated for all of my ligands with the exception of one. I've prepared the ligand file for turbomole the same as I have with all of my other ligands, but no matter how many times I seem to run it on turbomole, the file doesn't converge and the .cosmo file ends up in the SolutionBP-TZVP folder and can't be used. I've tried re-running the molecule by updating the .txt file with the partially completed .cosmo file, but the file still doesn't converge. I've even tried using our other server that has turbomole on it but I run into the same problems.
As far as I'm aware, there's nothing about this ligand file in particular or the way I'm running it that's different from the other ones I've successfully gotten files from, so I'm not sure why this problem is happening or how to fix it. We're currently in the process of wrapping up data collection for this project, so if anyone has advice on how to resolve this issue, it would be greatly appreciated!
