How to set Multiplicity correctly

[salome.ll...@gmail.com]

Dear CP2K users, 

I am trying the reproduce an old paper that calculates de binding energies of oxygen to a heme molecule. According to this reference, different multiplicities for oxygen and heme should be taken into account. I've tried to calculate the different energies for the different multiplicity states, but I consistently get the same results no matter the value I set to the flag MULTIPLICITY. 

I am sure I am overlooking something but I cannot figure it out... I would be very grateful if you could help me fix this. 

I have copied the input file at the end of this email. 

I am using CP2K5.1 . 

Thank you in advance:

Salome

&GLOBAL

  PROJECT heme_pbe3

  RUN_TYPE ENERGY

  PRINT_LEVEL LOW

&END GLOBAL

&FORCE_EVAL

  METHOD QS

  &SUBSYS

    &CELL

      ABC 20 20 20

      PERIODIC NONE

    &END CELL

    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules

      &CENTER_COORDINATES

      &END

      COORD_FILE_FORMAT xyz

      COORD_FILE_NAME  ./heme.xyz

    &END

    &KIND FE

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q16

    &END KIND

    &KIND N

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q5

    &END KIND

    &KIND C

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q4

    &END KIND

    &KIND H

      BASIS_SET DZVP-MOLOPT-SR-GTH

      POTENTIAL GTH-PBE-q1

    &END KIND

  &END SUBSYS

  &DFT

    CHARGE 0

    MULTIPLICITY 3

    BASIS_SET_FILE_NAME BASIS_MOLOPT

    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &POISSON

      PERIODIC NONE

      POISSON_SOLVER WAVELET

    &END POISSON

    &QS

      EPS_DEFAULT 1.0E-10

      METHOD GPW

    &END QS

    &MGRID

      CUTOFF 500

      REL_CUTOFF 80

      NGRIDS 5

    &END MGRID

    &SCF

      SCF_GUESS ATOMIC

      EPS_SCF 1.0E-05

      MAX_SCF 100

      &OT T

        MINIMIZER  DIIS

        PRECONDITIONER  FULL_ALL

      &END OT

      &OUTER_SCF T

        EPS_SCF     1.000E-05

        MAX_SCF  100

         &END OUTER_SCF

    &END SCF

    &XC

      &XC_FUNCTIONAL PBE

      &END XC_FUNCTIONAL

    &END XC

  &END DFT

&END FORCE_EVAL