
&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    0.000000000         0.000000000         0.000000000 H2O
   H    0.921645314         0.000000000        -0.252880139 H2O
   H   -0.229129946         0.926630000         0.000000000 H2O
   O    1.900000000         0.000000000         0.000000000 H2O
   H    2.857200000         0.000000000         0.000000000 H2O
   H    1.660010000         0.926630000         0.000000000 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 LOW
&END GLOBAL
&MOTION
  &MC
    IUPTRANS 10
    IUPVOLUME 10
    LSTOP yes
    NCHAIN 2
    NSTEP 4
    NUNITS 3
    PMTRAION 0.33
    PMTRANS 0.67
    PMVOLUME 0.00
    PROGRAM traditional
    RMION 0.2
    RMROT 0.4
    RMTRANS 0.2
    RMVOLUME 1.0
    TEMP 300.0
  &END MC
&END MOTION
