#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
    &REAL_TIME_PROPAGATION
       MAX_ITER 10
       MAT_EXP TAYLOR
       EPS_ITER 1.0E-9
       INITIAL_WFN SCF_WFN
       &PRINT
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX 4 5
           REF_MO_SPIN 1
           SUM_ON_ALL_REF .FALSE.
           TD_MO_INDEX 4 5
           TD_MO_SPIN 1
           SUM_ON_ALL_TD .FALSE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX 4 5
           REF_MO_SPIN 2
           SUM_ON_ALL_REF .FALSE.
           TD_MO_INDEX 4 5
           TD_MO_SPIN 1
           SUM_ON_ALL_TD .FALSE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX 4 5
           REF_MO_SPIN 1
           SUM_ON_ALL_REF .FALSE.
           TD_MO_INDEX 4 5
           TD_MO_SPIN 2
           SUM_ON_ALL_TD .FALSE.
           &PRINT
             &EACH
               MD 2
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX 4 5 6
           REF_MO_SPIN 2
           SUM_ON_ALL_REF .FALSE.
           TD_MO_INDEX 4 5 6
           TD_MO_SPIN 2
           SUM_ON_ALL_TD .FALSE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX -1
           REF_MO_SPIN 1
           SUM_ON_ALL_REF .FALSE.
           TD_MO_INDEX -1
           TD_MO_SPIN 1
           SUM_ON_ALL_TD .TRUE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX -1
           REF_MO_SPIN 2
           SUM_ON_ALL_REF .TRUE.
           TD_MO_INDEX -1
           TD_MO_SPIN 1
           SUM_ON_ALL_TD .FALSE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_INDEX -1
           REF_MO_SPIN 1
           SUM_ON_ALL_REF .TRUE.
           TD_MO_INDEX -1
           TD_MO_SPIN 2
           SUM_ON_ALL_TD .TRUE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE SCF
           REF_MO_FILE_NAME H2O-projection-mo-RESTART.wfn
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
         &PROJECTION_MO
           REFERENCE_TYPE XAS_TDP
           REF_MO_FILE_NAME H2O-B3LYP-full-xasat1_1s_singlet_idx1-1.wfn
           TD_MO_INDEX -1
           TD_MO_SPIN 1
           SUM_ON_ALL_TD .TRUE.
           &PRINT
             &EACH
               MD 1
             &END EACH
           &END PRINT
         &END PROJECTION_MO
       &END PRINT
    &END REAL_TIME_PROPAGATION
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &SCF
      ADDED_MOS 1
    &END SCF
    &QS
      METHOD GAPW
    &END QS
    &XC
      &XC_FUNCTIONAL
         &HYB_GGA_XC_B3LYP5
         &END HYB_GGA_XC_B3LYP5
      &END XC_FUNCTIONAL
      &HF
         FRACTION 0.2
      &END HF
    &END XC
  &END DFT
  &SUBSYS
    &KIND O
      BASIS_SET Ahlrichs-def2-SVP
      POTENTIAL ALL
    &END KIND
    &KIND H
      BASIS_SET Ahlrichs-def2-SVP
      POTENTIAL ALL
    &END KIND
    &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
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-projection-mo
  RUN_TYPE RT_PROPAGATION
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP [fs] 0.0005
    TEMPERATURE 300.0
  &END MD
&END MOTION
