Can anyone help me with the task of performing a fragment calc on the
Si+ Benzene system. I can't seem to specify a charged and unrestricted
Si+ as one fragment with a closed shell benzene as another fragment. It
doesnt seem to mind if the main calculation is unrestricted, but if the
Si fragment is an error message pops up. I've tried the fragocc approach
and the modifystartpotential route.
Havent ventured down the AOC path as yet because the complex geometry is
of low symmetry. Any help would be very much appreciated.

                    Thanx Glen
Received on 2002-05-14 16:30:08