ET_COUPLING

[marta bon]

Dear CP2K users and developers,

I am trying to reproduce the results of the paper J. Chem. Phys. 140, 
104105 (2014).

I found some problems in the calculation of the ET coupling element (I am 
using the Becke restraint). 
In fact in the output file I found:

*Diabatic electronic coupling matrix element(mHartree):      ************ *

I have started with two acetylene molecules in a box and I would like to 
investigate the hole transfer among them 
(here I attach my input file).

I was wondering: *"is my input correct?"*. 

I have also another question: 
If I leave the *COEFF* at the default value, does this mean that all the 
atoms in the selection of the restraint
"contribute" in the same way? 


Thank you very much.

Best Regards,


Marta


&FORCE_EVAL
  &PROPERTIES
   &ET_COUPLING
     &BECKE_RESTRAINT_A
       TARGET 1
       FUNCTIONAL_FORM RESTRAINT
       TYPE_OF_DENSITY FULL
       ATOMS 7 8 2 3
     &END
     &BECKE_RESTRAINT_B
       TARGET 1
       FUNCTIONAL_FORM RESTRAINT
       TYPE_OF_DENSITY FULL
       ATOMS 1 4 5 6
     &END
     TYPE_OF_CONSTRAINT BECKE
    &END ET_COUPLING
  &END PROPERTIES
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
       CUTOFF 400
    &END MGRID
    CHARGE +1
    &QS
      EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      SCF_GUESS RESTART
      &OT ON
        MINIMIZER CG
      &END OT
      MAX_SCF 40
      EPS_SCF 1.0E-6
      &OUTER_SCF
        MAX_SCF 5
        EPS_SCF 1.0E-6
      &END
      &PRINT
        &RESTART ON
        &END
      &END
    &END SCF
    UKS
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10 10 10
    &END CELL
    &COORD
  C      0.000000    0.000000    0.000000
  C     -0.000000    5.000000    0.000000
  C      1.207000    5.000000   -0.000000
  C      1.207000    0.000000    0.000000
  H     -1.070700    0.000000   -0.000000
  H      2.277700    0.000000    0.000000
  H     -1.070700    5.000000    0.000000
  H      2.277700    5.000000   -0.000000
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
 PROJECT acetylene
 RUN_TYPE ENERGY
 PRINT_LEVEL LOW 
&END GLOBAL



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