AMBER Archive (2009)

Subject: [AMBER] questions about RESP

From: Jeffrey (jeffry20072008_at_yahoo.cn)
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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