Re: AMBER: About RESP Calculation

From: Piotr Cieplak <>
Date: Fri, 19 Mar 2004 12:20:42 -0800 (PST)

Don't use MP2/6-31g* for MEP calculations, use HF/6-31g* for that.
You can use whatever orientation of the molecule to calculate MEPs
but better is to use "standard orientation". It is not a problem,
and it is not true "that calculations are not possible because of
orientation problem".

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Received on Fri Mar 19 2004 - 20:53:01 PST
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