Quoting FyD <fyd.q4md-forcefieldtools.org>:
> I used as you suggested, a higher level of theory(B3YLP and so on.)
> obtaining a planar geometry for oxalate...
Here, you use a higher basis for the geometry optimization step, but
keep the HF/6-31G* to compute the MEP. regards, F.
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Received on Sun Sep 23 2007 - 06:07:26 PDT
