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
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Oct 07 2003 - 23:53:01 PDT
