Subject: Re: CCL:potential from part of the system

From: Jose Gascon <jose.gascon :: yale.edu>
Date: Mon, 30 May 2005 16:15:37 -0400 (EDT)

Deyu, if your Gaussian Job included a calculation
of point charges (esp or chelpg) then the 
electrostatic potential from a subset of atoms
is the sum of coulombic terms over that subset.
My suggestion is, take those point charges, take
the coordinates of your system and make a small
program to calculate the electrostatic potential
wherever you want.
                     Jose 

On Mon, 30 May 2005, deyulu wrote:

> Dear CCL:
>  	I want to obtain the potential field from only part of
> my system, eg., the electrostatic potentail that a real ion
> feels from the rest of the system. Does anyone know if there
> is a quick way to do this from a Gaussian checkpoint file?
> 
>  	Thanks
>  	Deyu
> 
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