I was trying to get the charges and the topology file for this molecule (C28H58O7S8).
But I get the following error despite using the right number of hydrogens.
Error:
Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the n...
The question is similar to How to calculate/plot molecular orbitals with XTB? Hence we can produce molden files from xTB calculations, which include the molecular orbitals. How do I proceed to get localised orbitals and how would I then plot these? I am considering this as more of a visual aid th...
