Dear Dr. Wang,

Yes, we do have the NBO source code and yes, we are developing/testing
an ADFNBO
interface (original version developed under supervision of Dr. Jochen
Autschbach).

The initial simple test results for a water molecule now look correct
for a variety of NBO options.
Now we will perform further tests on more challenging systems, as well
as on a variety of computer
platforms. If everything proceeds as planned, we intend to make ADFNBO
available with the
next ADF release.

Best regards,
Stan van Gisbergen

On Monday, October 6, 2003, at 03:33 PM, wangbw wrote:

> Hi,
>
> I want to do a NBO analysis about some organometallic compounds, but
> it seemed that the NBO progam inserted in Gaussian03(or Gaussian98)
> have some problems about this kind of complex. I have used ADF to do
> some orbital analysis, it got some exciting results for our system,
> but it was not a strong proof for the Kohn-Sham orbitals have some
> ambiguous meanings, so I want to do a NBO analysis using the Kohn-Sham
> orbital or wavefuntion it generated. I bought the program NBO5.0 and
> want to do the analysis, but it has no interface for ADF program
> package. I don't know if the NBO analysis will be available in the
> future, it can strength much the analysis ability of ADF.
>
> BTW: It seemed that SCM have the NBO source code, is the product of
> ADF/NBO developing ? Thanks for your attention.
>
> Best wishes,
> WangBw
>
> the State Key lab of Rare Earth
> Peking University, China
>
> bingwuwang_at_vip.sina.com

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 2003-10-06 17:04:02