AMBER Archive (2007)

Subject: Re: AMBER: CONFIGURATION FILE FOR OXALATE C2O4^2-

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Sep 20 2007 - 07:14:29 CDT

Quoting FyD <fyd_at_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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