AMBER Archive (2003)

Subject: Re: AMBER: Re:atomic charges and internal H-bond

From: Jiri Sponer (sponer_at_ncbr.chemi.muni.cz)
Date: Tue Oct 07 2003 - 17:08:09 CDT

One could possibly estimate the relative CT magnitude from vibrational analysis.
If this is strong then the charges are not going to be
transferable to other geometries, and vice versa, I agree.
Best wishes, Jiri

> If you have a strong H-bond in the molecule - the larger basis set
> does not help.
> Piotr
>
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