Dear Francois,
Thanks very much for your information. I read that paper and make it clear of the different level of optimization. Another question is that why the structure should be optimized before calculating ESP? How about a structure near the mimimum point, but not at the real mimimum when calculating the ESP?
For large molecules, it is difficult to optimize the structure at 6-31G* level. So how about using a conformation obtained at a low level optimization?
Many thanks.
Jeffrey
--- 09年7月16日，周四, FyD <fyd.q4md-forcefieldtools.org> 写道：
发件人: FyD <fyd.q4md-forcefieldtools.org>
主题: Re: [AMBER] questions about RESP
收件人: "amber" <amber.ambermd.org>
日期: 2009年7月16日,周四,下午10:27
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 Mon Jul 20 2009 - 01:09:28 PDT
