[molpro-user] Molden plot/dump of all localized orbitals

Tatiana Korona tania at tiger.chem.uw.edu.pl
Fri Sep 16 16:56:35 CEST 2016


Hi, Peter,

Only occupied orbitals are localized. Unoccupied are just projected atomic 
orbitals (PAOs).

Best wishes,

Tatiana

On Thu, 25 Aug 2016, Peter Burger wrote:

> Hello,
>
> I habe localized orbitals including those which are not occupied. I then 
> tried to inspect them visually from a molden file.
> It seems though, however, that Molden dumps only the occupied orbitals, is 
> there a way to overcome this?
>
> Many thx in advance
>
> Peter
>
> -- 
> Univ.-Prof. Dr. Peter Burger
> Institut fuer Anorganische und Angewandte Chemie
> Universitaet Hamburg
> Martin-Luther-King-Platz 6
> D-20146 Hamburg
> Tel.:+49 040 42838 3662
> FAX                6097
> email: burger at chemie.uni-hamburg.de
> http://www.chemie.uni-hamburg.de/ac/burger/index.html
>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND



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