A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the SimGen (m + n = 7, n = 0-7) clusters

► The variations in the stoichiometry of the SimGen (m + n = 7, n = 0-7) clusters results in a smooth, monotonic and almost linear increase on both the polarizability and second hyperpolarizability as a function of the number of Ge atoms. ► The performed information theory and metric space approach analysis of the independent components, of the (hyper) polarizabilities, yield to the following classification of the implemented methods: group A = {B2PLYP, mPW2PLYP, MP2}, group B = {BLYP, B3LYP}, group C = {CAM-B3LYP, LC-BLYP, HF}, and group D = {M06}, with distinct and large differences between these groups. ► If the geometry of each cluster optimized at that level of theory as the calculations are going to be performed the preceding classification remains unchanged.