[CP2K-user] Spin Contamination

[ma...@gmail.com]

Dear Matt,

Thank you for your anwser. That was my initial expectation as well, but for 
some reason my output does not contain the lines. I suspect that I am 
missing something in my input, would it be possible for your to go over it, 
I attached it with this post?
It is a methoxy radical (something simple to understand how the input 
works). I did try to add the "multiplicity" keyword as well, but it seems 
that it is not necessary for this specific system as the results are the 
same.

Thank You in Advance,
Mario

---------
&GLOBAL
  PROJECT OPT
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    &POISSON
      PERIODIC NONE
    &END POISSON
    UNRESTRICTED_KOHN_SHAM TRUE
     &QS
       METHOD AM1
     &END QS
     &SCF
       SCF_GUESS ATOMIC
       MAX_SCF 300
     &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 50.0 50.0 50.0
      PERIODIC NONE
    &END CELL
    &COORD
      O       -6.7915710219      0.8550291655      0.3707621229
      C       -6.3610047229      2.0733410731     -0.0278225846
      H       -5.2321940112      2.0805647692     -0.0050313906
      H       -6.7167364006      2.8433470227      0.7171003965
      H       -6.7222180465      2.3418648071     -1.0550067632
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &GEO_OPT
   MAX_ITER 300
  &END GEO_OPT
&END MOTION
---------


On Thursday, 3 December 2020 at 14:15:15 UTC Matt W wrote:

> 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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