[CP2K-user] [CP2K:14337] Re: Spin Contamination

[hut... at chem.uzh.ch]

Hi

My guess:
     &QS
       METHOD AM1
     &END QS
Nobody cared to implement this for semi-empirical methods.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Matt W" 
Sent by: cp... at googlegroups.com
Date: 12/03/2020 03:29PM
Subject: [CP2K:14337] Re: Spin Contamination

Maybe print level medium?

On Thursday, December 3, 2020 at 2:23:36 PM UTC ma... at gmail.com wrote:
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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