<div dir="ltr">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 </div>