[molpro-user] visualization of natural orbitals

[Jacky LIEVIN]

hello,

you can plot MP2 natural orbitals using:                                           
{mp2;natorb;dm,2170.2}
put,molden,mp2.molden;orb,2170.2


Jacky

Le 11 sept. 2013 à 10:42, SIMIL THOMAS <simil at postech.ac.kr> a écrit :

> Hello, 
> 
> I have to plot natural orbitals, But I am getting the following error.
> How I can apply patch to molpro 2010 ?
> 
>  ?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= 10
>  ORBITALS/NATURAL            SET= 1  STATE= 1.1  MS2=0  NELEC= 10
>  OCC/NATURAL                 SET= 1  STATE= 1.1  MS2=0  NELEC= 10
> 
>  GLOBAL ERROR fehler on processor   0     
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_____________________________________
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
_____________________________________