&GLOBAL
  PRINT_LEVEL low
  PROJECT H2O_md_polar
  RUN_TYPE md
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE nve
    STEPS 2
    TEMPERATURE [K] 298.0
    TIMESTEP [fs] 0.50
  &END MD
  &PRINT
    &POLAR_MATRIX on
      &EACH
        MD 1
      &END EACH
    &END POLAR_MATRIX
    &RESTART on
      BACKUP_COPIES 0
      &EACH
        MD 1
      &END EACH
    &END RESTART
    &RESTART_HISTORY off
    &END RESTART_HISTORY
    &STRUCTURE_DATA
      ANGLE 2 1 3
      DISTANCE 1 2
      DISTANCE 1 3
    &END STRUCTURE_DATA
    &TRAJECTORY on
      FORMAT xyz
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES off
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 240
      REL_CUTOFF 40
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 30
      SCF_GUESS atomic
      &PRINT
        &RESTART
          ADD_LAST NUMERIC
          BACKUP_COPIES 0
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID
    &END XC
  &END DFT
  &PROPERTIES
    &LINRES
      EPS 1.0E-6
      MAX_ITER 30
      PRECONDITIONER full_single_inverse
      RESTART on
      &POLAR on
        DO_RAMAN
        &PRINT
          &POLAR_MATRIX off
          &END POLAR_MATRIX
        &END PRINT
      &END POLAR
    &END LINRES
  &END PROPERTIES
  &SUBSYS
    &CELL
      ABC [bohr] 10.0 10.0 10.0
    &END CELL
    &COORD
      UNIT bohr
      O           0.000000       0.000000       0.224953
      H           0.000000       1.451310      -0.899812
      H           0.000000      -1.451310      -0.899812
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
