[molpro-user] Plotting of the radial distribution of the wavefunction

[Shachar Klaiman]

Dear Robert,

When I looked at this issue recently I couldn't find any visualization
package that provided this. Moreover, trying to do the integration with the
commonly provided Cartesian grid usually provides lousy results.

I ended up writing my own code which can prepare the radial density,
angular density, or any other cut (for an example see PCCP 2014,*16*,
13287). Unfortunately, the code is not in a state where it could be
immediately used by someone else.

As an alternative, one could also modify molden to print the value of the
density (or MO) on a specific (x,y,z) and then do the integration a
posteriori. The only file in molden that needs to be played with is
grdcal.f .

I hope this helps.

Best regards,
Shachar




On Mon, Mar 2, 2015 at 1:37 PM, Robert Polly <polly at kit.edu> wrote:

> Dear MOLPRO users,
> is anybody aware how to get the radial distribution of the wavefunction
> from the densities for a plot?
>
> I really appreciate your help,
> Robert
>
> --
>
> *********************************************************************
>
> Karlsruher Institut für Technologie (KIT)
> Institut fuer Nukleare Entsorgung
>
> Dr. Robert Polly
>
> Quantenchemie
>
> Institut fuer Nukleare Entsorgung (INE), Campus Nord, Gebaeude 712,
> Postfach 3640, 76021 Karlsruhe, Germany
>
> 0049-(0)721-608-24396
>
> email: polly at kit.edu
> www:   http://www.fzk.de/ine
>
> KIT - Universität des Landes Baden-Württemberg und
> nationales Großforschungszentrum in der Helmholtz-Gemeinschaft
>
> *********************************************************************
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-- 
Dr. Shachar Klaiman
Post-Doctoral Fellow
Theoretical Chemistry
Physical Chemistry Institute
University of Heidelberg
Im Neuenheimer Feld 229
Heidelberg
D-69120 Germany
Phone: +49-(0)6221-54-5217
Email: Shachar.Klaiman at pci.uni-heidelberg.de
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