AMBER Archive (2004)

Subject: Re: AMBER: About RESP Calculation

From: Piotr Cieplak (cieplak_at_cgl.ucsf.edu)
Date: Fri Mar 19 2004 - 14:20:42 CST

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".

Piotr
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