none of those charges ( hf/6-31G* or b3lyp/6-31G* derived RESP) are suitable for using
with polarization. Thye should be derived using more "in vacuo" situation
(e.g. large basis set) and they should be refitted using the approach
that takes into account self polarization of the molecule.
Best
Piotr
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Received on Mon Mar 01 2004 - 17:53:01 PST
