[CP2K-user] Spin Contamination

[Matt W]

By default you should get information of the form

  Integrated absolute spin density  :                              
 1.2873281839
  Ideal and single determinant S**2 :                    0.750000      
 0.761094

at the end of a spin polarized SCF cycle. There is no spin purification or 
other methods available.

Matt

On Thursday, December 3, 2020 at 1:39:51 PM UTC ma... at gmail.com wrote:

>
> Dear CP2K Community,
>
> I have not managed to find a keyword to print out the spin contamination 
> for radicals. I've tried keywords which have been mentioned in various 
> threads within this forum, but I've been unsuccessful. Is there a specific 
> keyword or maybe it is available for only specific methods?
>
> Best Regards,
> Mario
>
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