[Molpro-user] Displaying output files with Molden - Molpro 2008.1

[Kirk Peterson]

Dear Jayashree,

Molpro processes its input somewhat sequentially, so I would guess you  
need to just place your "put" command after the point where you've  
actually
done some work, i.e., after your "hf" command.  In it's present  
location in the input the definition of the geometry has not even been  
read in.

regards,

Kirk

On Sep 26, 2008, at 1:32 PM, Jayashree wrote:

> I currently have a precompiled binary of 2008.1 version, and I am  
> unable to open the <file>.molden with molden program. My input file  
> contains -
> put,molden,<file>.molden
> and I see that the .molden file has been generated, but when I look  
> in the file, there are no coordinates, and all it has written is  
> 'molpro variables' with the variable values listed below it. Any  
> suggestion would be of help.
> My input file is as follows-
>
> ***,methane single point calculation
> memory,128,m
> file,2,methane.wf,new;
> punch,methane.pun
>
> gprint,basis
> put,molden,methane.molden
>
> basis=6-31g*
> geomtype={zmat}
> geometry={Angstrom;
>           C;
>           H1,C,H1C;
>           H2,C,H2C,H1,H2CH1;
>           H3,C,H3C,H2,H3CH2,H1,DIH3;
>           H4,C,H4C,H2,H4CH2,H1,DIH4}
> H1C = 1.089000, H2C = 1.089000, H3C = 1.089000, H4C = 1.089000, \
> H2CH1 = 109.471, H3CH2 = 109.471, H4CH2 = 109.471, \
> DIH3 = 120.000, DIH4 = -120.000
> hf
> ---
>
> The molden file  has the following leading lines-
>  [Molden Format]
> [Molpro variables]
> _NUMVAR=                    597.0000000000000000
> _PATCHLEVEL=                      5.0000000000000000
> _EV2006=                      0.0367493088676916
> _EV=                      0.0367493253439418
> _KJOULE=                      0.0003808798324129
> _KJOULE/MOL=                      0.0003808798324129
> _CM=                      0.0000045563352673
> _CM-1=                      0.0000045563352673
> _KCAL=                      0.0015936011178156
> _KCAL/MOL=                      0.0015936011178156
> _KELVIN2006=                      0.0000031668288611
> _KELVIN=                      0.0000031668148208
>
> etc....
>
> Jayashree
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