Hi, In molpro can you specify on what atom the charge is located. For example, given a molecule XYZ, is there way of placing a charge only on the Y atom. thanks Corey Dr Corey Evans Department of Chemistry University of Leicester Leicester, LE1 7RH, UK phone (office): +44 (0)116 252 3985 Fax. : +44 (0)116 252 3789