&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT h2o_emd
  RUN_TYPE RT_PROPAGATION
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 20
    TEMPERATURE 330.0
    TIMESTEP [au_t] 0.5
  &END MD
&END MOTION

#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
  &DFT
    &POISSON
      &EWALD
        ALPHA 0.35
        EWALD_TYPE SPME
        GMAX 25
        O_SPLINE 5
      &END EWALD
    &END POISSON
    &PRINT
      &MOMENTS
      &END MOMENTS
      &MULLIKEN
      &END MULLIKEN
    &END PRINT
    &QS
      METHOD DFTB
      &DFTB
        DISPERSION T
        DO_EWALD T
        SELF_CONSISTENT T
        &PARAMETER
          PARAM_FILE_NAME scc_parameter
          PARAM_FILE_PATH DFTB/scc
          UFF_FORCE_FIELD ../uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &REAL_TIME_PROPAGATION
      EPS_ITER 1.0E-9
      EXP_ACCURACY 1.0E-10
      INITIAL_WFN SCF_WFN
      MAT_EXP PADE
      MAX_ITER 50
      PROPAGATOR ETRS
    &END REAL_TIME_PROPAGATION
    &SCF
      MAX_SCF 20
      SCF_GUESS CORE
      &MIXING
        ALPHA 0.2
        METHOD DIRECT_P_MIXING
      &END MIXING
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COORD
      O                  -4.583   5.333   1.560   H2O
      H                  -3.777   5.331   0.943   H2O
      H                  -5.081   4.589   1.176   H2O
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
