AMBER Archive (2009)

Subject: Re: [AMBER] questions about RESP

From: FyD (
Date: Thu Jul 16 2009 - 09:27:44 CDT

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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