[CP2K-user] [CP2K:12201] PM6 in QM QM possible?

[B Goldf]

Dear Matt

an example subractive 
CP2K QMMM   (2016_summer_school)
scheme is

&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3 
&END

&FORCE_EVAL 
 METHOD MIXED
 &MIXED
   MIXING_TYPE GENMIX
   &GENERIC
     MIXING_FUNCTION X+Y-Z
     VARIABLES X Y Z
   &END GENERIC
 &END
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD FIST
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD QS
&END FORCE_EVAL

&FORCE_EVAL 
  METHOD FIST
&END FORCE_EVAL


So the way to set up
a (DFT)PBE-PM6 scheme would be


&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 1 2 
&END
&FORCE_EVAL 
  METHOD QS
      PM6
....
&END FORCE_EVAL
&FORCE_EVAL 
  METHOD QS
      PBE
.....
&END FORCE_EVAL

Would this be correct?
Many thanks
Bernd








On Saturday, September 21, 2019 at 3:47:10 PM UTC+2, Matt W wrote:
>
> Yes, but only in an ONIOMM like subtractive method. You wouldn't be able 
> to electrostatically couple the two representations.
>
> https://www.cp2k.org/exercises:2015_cecam_tutorial:neb might give you 
> some ideas.
>
> Matt
>
> On Saturday, September 21, 2019 at 2:08:28 PM UTC+1, B Goldf wrote:
>>
>> Dear Thomas
>> dear all,
>>
>> is it possible to run
>> QM / "QM" 
>> eg. DFT/SE like PBE / PM6  
>> via FORCE_MIXING
>> in cp2k,rather than QM/"MM"?
>>
>> Best regards
>> Bernd
>>
>>
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