&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
   UKS
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 1
      EPS_DEFAULT 1.0E-12
      &CDFT
        TYPE_OF_CONSTRAINT BECKE
        STRENGTH  -0.000000000000000000
        TARGET     0.2000
        &ATOM_GROUP
          ATOMS      1 2
          COEFF      1 -1
        &END ATOM_GROUP
        &BECKE_CONSTRAINT
          CUTOFF_TYPE     GLOBAL
          ! 6.0 bohr
          GLOBAL_CUTOFF   3.1750632515399997
        &END BECKE_CONSTRAINT
        &OUTER_SCF
          OPTIMIZER DIIS
          TYPE CDFT_CONSTRAINT
          EPS_SCF 5.0E-3
          MAX_SCF 35
        &END
      &END
    &END QS
    &SCF
      EPS_SCF 5.0E-5
      SCF_GUESS ATOMIC
      MAX_SCF 70
    &OT
      PRECONDITIONER FULL_SINGLE_INVERSE
    &END OT
    &OUTER_SCF ON
      EPS_SCF 5.0E-5
      MAX_SCF 2
    &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.00 3.0 3.0
    &END CELL
    &COORD
  H        -3.0000065198  0.0  0.0
  H         -4.03001433862  0.0 0.0
    &END COORD
    &KIND C
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2-BECKE-MD
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.2
    TEMPERATURE 300.0
  &END MD
&END MOTION
