Hello everyone! I ran some tests of the ECP functionality for bringing Pauli repulsion to QM/MM calculations. The system was an acetate anion with two MM water molecules. When I exported the total electron density to .cube file to calculate MBIS AIM charges with multiwfn I obtained very weird charges which summed to -34 a.u! Calculating some other charges led me to believe that the cube file I worked with contained not the total electron density, but twice as much as every grid point. When I divided the cube file by 2, the MBIS charges summed almost to the correct value (-1.03 instead of -1). I attach the files to reproduce my calculations. [ace.mol](/uploads/4716f433b39abf327636707c197b0893/ace.mol) [ace.pot](/uploads/d495763a5c7206a042ecbd8ac4acae48/ace.pot) [run.dal](/uploads/4a7f2cdae6aea4de7ae5364d454e88c7/run.dal) P.S. Do I understand correctly that the ECP forces the electron density away from the MM sites effectively modeling Pauli repulsion?