
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.9 3.9 3.9
    &END CELL
    &COORD
   O          1.6774918793        2.2042975373        1.3640308195 H2O
   H          2.6143994504        2.4469685171        1.5840708590 H2O
   H          1.6462175039        1.4956665766        0.7199456473 H2O
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT H2O_MC
  RUN_TYPE MC
  PRINT_LEVEL SILENT
&END GLOBAL
&MOTION
  &MC
    IUPTRANS 100
    IUPVOLUME 100
    LSTOP no
    NCHAIN 1
    NSTEP 100
    NUNITS 3
    PMTRAION 0.33
    PMTRANS 0.67
    PMVOLUME 0.00
    PRESSURE 1.013
    RMROT 0.4
    RMTRANS 0.1
    RMVOLUME 0.1
    TEMPERATURE 300.0
  &END MC
&END MOTION
