[molpro-user] DFT question

[Peter Knowles]

http://www.molpro.net/info/current//doc/manual/node652.html gives you  
what you ask, I believe.

Peter

On 1 May 2007, at 11:51, lillestolen wrote:

> Dear Molpro-Users,
>
>
>
> Is it possible to get the number of electrons obtained by  
> integrating the density over the grid used for a DFT calculation?   
> I would be interested in either seeing it at every iteration, or  
> just the final number at the end of the calculation.  Thanks in  
> advance for any assistance,
>
>
> regards,
>
> TIm Lillestolen
>
>
>
>
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
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pjknowles
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