From owner-chemistry@ccl.net Tue Mar 24 19:01:01 2015
From: "Eduardo edulsa()ufpr.br" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: Ghost atoms (symbol Bq)
Message-Id: <-51190-150324185922-19559-oGuO15V1E9bplrR8YGqk2Q#server.ccl.net>
X-Original-From: Eduardo <edulsa*|*ufpr.br>
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Date: Tue, 24 Mar 2015 19:59:07 -0300
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Sent to CCL by: Eduardo [edulsa/a\ufpr.br]
Dear Safiya

> Sent to CCL by: "Safiya Ess Amer" [amersaf85||yahoo.com]
> Hello.
> Please, how can I use ghost atom with Cartesian coordinates?
> I have system of H2-Fe(OH)3 and use G03W for getting energy as function of
> more distances (Z) from center of H2 to Fe atom. I am calculating now each
> value of energy at some distance manually. I need to put ghost atom at center
> of H2, how can I do that to get PES.
>
> Can anyone help me in input file?
> I have geometry of the system.
>
> Thanks in advance
>
> Safiya Amer
> amersaf85]^[yahoo.com
>
>
I used ghost atoms a long time ago, but if I can remember, the symbol 
for it is "X" instead "Bq".

Cheers

Eduardo>
>