[CP2K-user] How to set Multiplicity correctly

[salo...@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*
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