Dear Jeffrey,
> If the optimization and ESP calculation are performed at
> different level, e.g. HF/3-21G for optimization and HF/6-31G* for
> ESP calculation, how will it effect the fitted atomic charges?
> Are there any papers or materials discussing this topic?
You might find some information about that in
Hariharan, P. C.; Pople, J. A. Chem Phys Lett 1972, 16, 217.
regards, Francois
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Received on Thu Jul 16 2009 - 10:09:15 PDT
