&GLOBAL
 PROJECT H2O_md_polar
 PRINT_LEVEL low
 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
   DISTANCE 1 2
   DISTANCE 1 3
   ANGLE 2 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
   SCF_GUESS atomic
   MAX_SCF 30
   &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
