Dear Luigi,

A student of Dr. Jochen Autschbach has recently made a program ADFNBO
that prepares
an input file (the so-called "FILE47" if I remember correctly) for
GENNBO. GENNBO can
then perform the NBO analysis on the basis of an ADF calculation.

Let me know if you want to contact Dr. Autschbach directly to use
ADFNBO already at this moment.
This currently requires that you have a working gennbo.exe available
and that you are working on a Linux machine.

In SCM's preliminary planning for the next ADF release we intend to
include ADFNBO (in binary form),
as kindly provided by Dr. Autschbach. However, the testing of ADFNBO on
all the
supported platforms still has to take place so we cannot make any firm
commitment yet.

Best regards,
Stan van Gisbergen

On Monday, September 22, 2003, at 04:26 PM, owner-adf-list_at_scm.com
wrote:

> From: Luigi Cavallo <ggca_at_chemistry.unina.it>
> Subject: ADF-LIST: NBO within ADF
> To: adf-list_at_scm.com
> Message-id:
> <Pine.OSF.4.21L.0309191828470.13154-100000_at_main.chemistry.unina.it>
> MIME-version: 1.0
> Content-type: TEXT/PLAIN; charset=US-ASCII
> Sender: owner-adf-list_at_hpscm.chem.vu.nl
> Precedence: bulk
>
> Hi,
>
> is it possible to make NBO analysis with ADF ?
>
> Best regards
>
> ggca

Dr. S.J.A. van Gisbergen      
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands                              
T: +31-20-4447626    
F: +31-20-4447629        
vangisbergen_at_scm.com  
http://www.scm.com
Received on 2003-09-22 17:47:40