On Wed, 14 May 2003, Nuno A. G. Bandeira wrote:

> It would be nice and easier for some of us to implement some form of
> localization analysis to molecular orbitals such as NBO, Mayer bond
> orders and such...
>
> Running pre-optimized structures from ADF on to Gaussian is a real hastle !

Since you mention Gaussian features I suppose you do not mean a
two-component version of NBO et al. ... In this case,
until a NBO interface is available, you might want to have a look at the
Boys&Foster localized orbitals that ADF can compute (and plot with adfplt
or adfview). Or ELF-plots perhaps.

Best regards,
Jochen

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 Dr. Jochen Autschbach

 Lehrstuhl fuer Theoretische Chemie
 Universitaet Erlangen-Nuernberg
 Egerlandstr. 3
 D-91058 Erlangen
 Germany

 EMail : jochen.autschbach_at_chemie.uni-erlangen.de
 Phone : (+49)-9131-85-25021
 FAX : (+49)-9131-85-27736
 WWW : http://www.chemie.uni-erlangen.de/autschbach
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Received on 2003-05-15 08:36:55