&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O-projection-mo
  RUN_TYPE EHRENFEST_DYN
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300.0
    TIMESTEP [fs] 0.0005
  &END MD
&END MOTION

#CPQA DEPENDS wfn_mix_0.inp
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    UKS
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      METHOD GAPW
    &END QS
    &REAL_TIME_PROPAGATION
      EPS_ITER 1.0E-9
      INITIAL_WFN SCF_WFN
      MAT_EXP TAYLOR
      MAX_ITER 10
      &PRINT
        &PROJECTION_MO
          REF_MO_INDEX -1
          REF_MO_SPIN 1
          SUM_ON_ALL_REF .FALSE.
          SUM_ON_ALL_TD .TRUE.
          TD_MO_INDEX -1
          TD_MO_SPIN 1
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          REF_MO_INDEX -1
          REF_MO_SPIN 2
          SUM_ON_ALL_REF .TRUE.
          SUM_ON_ALL_TD .FALSE.
          TD_MO_INDEX -1
          TD_MO_SPIN 1
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          REF_MO_INDEX -1
          REF_MO_SPIN 1
          SUM_ON_ALL_REF .TRUE.
          SUM_ON_ALL_TD .TRUE.
          TD_MO_INDEX -1
          TD_MO_SPIN 2
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          REF_MO_INDEX -1
          REF_MO_SPIN 1
          SUM_ON_ALL_REF .FALSE.
          SUM_ON_ALL_TD .TRUE.
          TD_MO_INDEX -1
          TD_MO_SPIN 1
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          REF_MO_INDEX -1
          REF_MO_SPIN 2
          SUM_ON_ALL_REF .TRUE.
          SUM_ON_ALL_TD .FALSE.
          TD_MO_INDEX -1
          TD_MO_SPIN 1
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          REF_MO_INDEX -1
          REF_MO_SPIN 1
          SUM_ON_ALL_REF .TRUE.
          SUM_ON_ALL_TD .TRUE.
          TD_MO_INDEX -1
          TD_MO_SPIN 2
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
        &PROJECTION_MO
          PROPAGATE_REF .TRUE.
          &PRINT
            &EACH
              MD 1
            &END EACH
          &END PRINT
        &END PROJECTION_MO
      &END PRINT
    &END REAL_TIME_PROPAGATION
    &SCF
      ADDED_MOS 1
    &END SCF
    &XC
      &HF
        FRACTION 0.2
      &END HF
      &XC_FUNCTIONAL
        &HYB_GGA_XC_B3LYP5
        &END HYB_GGA_XC_B3LYP5
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
      PERIODIC NONE
    &END CELL
    &COORD
      O          0.00000        0.00000        0.11779
      H          0.00000        0.75545       -0.47116
      H          0.00000       -0.75545       -0.47116
    &END COORD
    &KIND O
      BASIS_SET Ahlrichs-def2-SVP
      POTENTIAL ALL
    &END KIND
    &KIND H
      BASIS_SET Ahlrichs-def2-SVP
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
