From owner-chemistry[ AT ]ccl.net Thu Apr  5 17:19:01 2007
From: "Ralf Tonner tonner*_*chemie.uni-marburg.de" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: Visualizing NBO
Message-Id: <-33978-070405170529-23574-Z5aO9c0AjjmDEDWTgx5RBw:+:server.ccl.net>
X-Original-From: Ralf Tonner <tonner]*[chemie.uni-marburg.de>
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Date: Thu, 05 Apr 2007 22:26:49 +0200
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Sent to CCL by: Ralf Tonner [tonner]=[chemie.uni-marburg.de]
Dear chunyi,

I do not know if these programs are able to do this but 
Molekel shows this capability (www.cscs.ch/molekel) - at 
least the "old" version 4.3.

You have to conduct the Gaussian03/NBO-calculation and 
include "pop=nboread" and "gfoldprint" in the input-section.
After the molecule specification you have to add the 
following lines:
	$NBO
	plot
	$END
which will be read by the built-in NBO-module.

You will find several files in your directory after the 
calculation has finished.
FILE.37 is the one with the NBOs.
Then you have to modify the Gaussian03-Output slightly as 
described earlier on this list:
Replace "Gaussian 03" by "Gaussian 98" in the lines 
following the Gaussian reference list:
Before change:
******************************************
  Gaussian 03:  SYSTEM 13-Oct-2005
                 DATE
  ******************************************
After change:
*****************************************
  Gaussian 98:  SYSTEM 13-Oct-2005
                 DATE
  ******************************************

Now, you can open the G03-output with molekel and choose in 
the menu "Load --> nbo orb" the respective FILE.37. The 
option "Compute --> Orbital" gives a menu where you can 
choose the desired orbital for visualization. Ordering is 
equivalent to the NBO-summary section in the Gaussian-Output.

Hope this helps

Ralf.



Chun-Yi Sung juneyi1#,#yahoo.com.tw schrieb:
> Sent to CCL by: "Chun-Yi  Sung" [juneyi1-$-yahoo.com.tw]
> Hi, 
> 
>     I did some NBO analysis with G03, and I wonder if there
> is a way I can visualize those natural bond orbitals with 
> GaussView or I should go for other visualization software like
> NBOview.
> 
> thanks
> 
> chunyi> 
> 
> 
>