AMBER Archive (2009)

Subject: [AMBER] questions about RESP

From: Jeffrey (
Date: Thu Jul 16 2009 - 01:57:28 CDT

Dear AMBER users,

     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?

Many thanks.

Jeffrey Yang

Dalian Institute of Chemical Physics,
Chinese Academy of Sciences
Dalian, China
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