When one does not properly saturate free valences of atoms
at the boundary regions then one creates (esp. applying closed shell
calculations) atoms having unusual valence states. These "improper"
atoms may distort computed properties of a cluster esp. such as
>To Alex Sir::
>Sir, no hydrogen termination was done. Mult = 1 was used. I too feel that it could be due to NO hydrogen termination. But need proper understanding of it. If this is the reason, then will NOT terminating with hydrogens, create problems everytime? Please discuss this Sir.