AMBER Archive (2009)
Subject: Re: [AMBER] questions about RESP
From: Jeffrey (jeffry20072008_at_yahoo.cn)
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?
--- 09年7月16日，周四, FyD <fyd_at_q4md-forcefieldtools.org> 写道：
> 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?
You might find some information about that in