Subject: MK, CHELP, and CHELPG in G94 (2): Dipole

From: Pablo Vitoria Garcia <[email-masked]>
Date: Fri, 14 Feb 1997 16:30:03 +0000 (WET)

Hi,

Another question related to the previous one.
Does it make any sense to constrain the ESP calculated charges to fit the 
dipole moment for CHARGED molecules?
I am not sure about it, since the dipole moment value depends on the 
choice of origin for non-neutral molecules.

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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