As Piotr pointed out spurious charge transfer is a problem. Using
a bigger basis set(and a method better than HF) can reduce the problem
(though then the charge will not be consistent with the
RESP protocol HF/6-31G*).May be you can try to get charges using
two different basis sets (and different methods) and see
how different they are.
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Received on Tue Oct 07 2003 - 19:53:00 PDT
