#
#  PBE ENERGY  : -76.3600550759
#  TDA Triplets
#   Excited State   1:      Triplet-B1     6.5020 eV  190.69 nm  f=0.0000  <S**2>=2.000
#      5 ->  6         0.70683
#   Excited State   2:      Triplet-A1     8.5315 eV  145.32 nm  f=0.0000  <S**2>=2.000
#      4 ->  6         0.70572
#   Excited State   3:      Triplet-A2     8.5956 eV  144.24 nm  f=0.0000  <S**2>=2.000
#      5 ->  7         0.70664
#
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O_GAPW
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON
    &QS
      METHOD GAPW
    &END QS
    &SCF
      MAX_SCF 40
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PROPERTIES
    &TDDFPT
      CONVERGENCE 1.0e-5
      MAX_ITER 10
      MAX_KV 10
      NSTATES 3
      RKS_TRIPLETS T
      &XC
        &XC_FUNCTIONAL PBE
        &END XC_FUNCTIONAL
      &END XC
    &END TDDFPT
  &END PROPERTIES
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC NONE
    &END CELL
    &COORD
      O   0.000000    0.000000    0.117226 H2O
      H   0.000000   -0.757136   -0.468906 H2O
      H   0.000000    0.757136   -0.468906 H2O
    &END COORD
    &KIND H
      BASIS_SET ORB 6-311Gxx
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET ORB 6-311Gxx
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
