[CP2K-user] CDFT Charge separation

[Andres Adolfo Ortega Guerrero]

Dear CP2K users, 

I am trying to do a CDFT simulation in which which I want to have one 
electron in a Ru atom and a Hole in a porphyrin group that belongs to the 
same crystal.
I have defined the constraints as 

ruthenium atom, Ru(III) to Ru(II)
      &ATOM_GROUP
        ATOMS 85
        COEFF 1
        CONSTRAINT_TYPE CHARGE
      &END ATOM_GROUP

porphyrin, with a hole 
  &ATOM_GROUP
       ATOMS 46 58 48 69 51 71 66 60 45 57 61 37 35 47 68 63 20 49 50 70 62 
19 44 65 59 67 22 38 18 21 23 24 25
        COEFF 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
1 1
        CONSTRAINT_TYPE MAGNETIZATION
      &END ATOM_GROUP

 STRENGTH        -0.606009984571 -0.044037560198
      TARGET          14 1

Is there a way in which I could define this constraint in one by potting 
the COEFF 1 and the other -1



best

Andres 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190717/a2c9ac7f/attachment.htm>