@Martin-マーチン So.. about multiwfn, we recently decided to investigate the Shannon aromaticity of the rings in the indenyl ligand. While both your script and the multiwfn manual showed how to automate the qtaim stuff, I cannot find a good way to automate the calculation of this Shannon aromaticity since the BCPs were given different numbering despite involving the same carbon numbers for each molecule in the data set. Do you have any good ways to workaround this?