Subject: MK, CHELP, and CHELPG in G94: RMS, RRMS

From: Pablo Vitoria Garcia <[email-masked]>
Date: Fri, 14 Feb 1997 13:02:34 +0000 (WET)

Hi,

I think several days ago there was a message in this list dealing with 
the meaning of the RMS when fitting charges to electrostatic potentials.
I didn't see answers. That's the reason I post another question related 
to it.
I understand that RMS and RRMS measure the agreement of the fitting 
procedure. But, are they internal to each method (MK, CHELP or CHELPG) or 
can they be compared? I mean, if I calculate ESP fitted charges with the 
three methods mentioned, can I assume that the best fit is the one with 
the lowest RMS?

I would also welcome some expalnation about what the difference is among 
these three procedures, since I don't have access to the original papers 
in J. Comp. Chem.

Thanks a lot for your help

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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