Puchta, Ralph, Computer Chemistry Center, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Nägelsbachstr. 25, 91052 Erlangen, Germany; Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Egerlandstr. 1, 91058 Erlangen, Germany and Central Institute for Scientific Computing (ZISC), University of Erlangen-Nuremberg, Martensstr. 5a, 91058 Erlangen, Germany, Germany