From owner-chemistry@ccl.net Tue Jun  5 09:19:00 2007
From: "Sergio Emanuel Galembeck segalemb(-)usp.br" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: about AIM calculation
Message-Id: <-34419-070605090724-17902-ikryZ2gvg3Rl/HVn9qkhGQ_+_server.ccl.net>
X-Original-From: Sergio Emanuel Galembeck <segalemb],[usp.br>
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Date: Tue, 05 Jun 2007 10:06:57 -0300
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Sent to CCL by: Sergio Emanuel Galembeck [segalemb**usp.br]
Dear Guermoune,

    I suggest to use 6D 10F keywords, because AIM only
do coerent results with cartesian GTOs.

           Best regards,

                  Sergio Galembeck

Citando "GUERMOUNE ABDELADIM lguermoune]_[hotmail.com"  
<owner-chemistry]|[ccl.net>:

>
> Sent to CCL by: "GUERMOUNE  ABDELADIM" [lguermoune..hotmail.com]
> Hello,
> I am beginner with the program of AIM2000 analysis.
> First I have create file wfn from the Gaussian98
> using words key
> P B3LYP/6-311+G** output=wfn density=current
> then I treated file wfn by the AIM2000 program to localize
> the critical points, the density and laplacian.
> But the results don't seem to me coherent, for example
> when the density increases laplacian can take a positive
> value, and it can take a negative value when the density
> decrease. In my structure I have specially a metallic
> center: iron, and two borons with hydrogens in bridged position.
> I wish to know if there is another manner to improve my file
> result wfn or any others suggestions.
> Thanks.>
>
>
>