[molpro-user] visualization of natural orbitals

[Peter Knowles]

Thanks very much for this report. It has exposed a bug which has now been fixed, and which should appear in Molpro 2010.1 shortly.
Peter
On 9 Jul 2012, at 21:12, Roberto Olivares-Amaya wrote:

> Hello,
> I am trying to visualize cube files for a set of natural orbitals as specified in the input below,
> 
> angstrom
> symmetry, nosym
> geomtyp=xyz
> geometry={
> ...
> }
> basis=VDZ
> {rhf,
> wf, 38, 1, 0}
> {mp2;
> natorb, print=25,record=2102.2}
> {cube,test_nat,,80,80,80; orbital,13.1,record=2102.2;}
> 
> however, I am running into the following error:
> 
>  ?ERROR IN GET_DUMP: EIG  SET= 1 NOT FOUND IN RECORD    2102.2
> 
>  THE RECORD CONTAINS THE FOLLOWING MP2 DATA:
>  DENSITY/CHARGE              SET= 1  STATE= 1.1  MS2=0  NELEC= 38
>  ORBITALS/NATURAL            SET= 1  STATE= 1.1  MS2=0  NELEC= 38
>  OCC/NATURAL                 SET= 1  STATE= 1.1  MS2=0  NELEC= 38
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> I've tried to look at solutions in previous posts, but to no avail.
> 
> Thanks for the help,
> Roberto
> 
> --
> Roberto Olivares-Amaya, Ph.D.
> Postdoctoral Researcher | Chan Group
> Dept. of Chemistry | Princeton University
> 
> 
> 
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--
Prof. Peter J. Knowles             
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