S squared values with DFT
I am running DFT calculations on 3-atom vanadium clusters. There is
thus one (or three) unpaired electron, i.e., the ground state should be
a doublet (or quartet ..). This means that the S**2 (S squared) value
that I get should be 0.75. However, I am getting values that vary from
0.77 to 10.1 (even though I have specified a doublet in the input file).
Should I be concerned about this or are S**2 values meaningless in DFT
calculations? If these values are of significance, how can I force my
calculations to give me S**2=0.75?