&GLOBAL
  PRINT_LEVEL LOW
  PROJECT dftb3_h2o_ls
  RUN_TYPE ENERGY
&END GLOBAL

#CPQA INCLUDE DFTB/scc/scc_parameter
#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
    &LS_SCF
      EPS_FILTER 1.0E-7
      EPS_SCF 1.0E-8
      MATRIX_CLUSTER_TYPE ATOMIC
      MAX_SCF 50
      MU -0.20
      NON_MONOTONIC T
      PURIFICATION_METHOD TC2
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER MOLECULAR
    &END LS_SCF
    &QS
      LS_SCF
      METHOD DFTB
      &DFTB
        DIAGONAL_DFTB3 T
        DISPERSION F
        DO_EWALD F
        HB_SR_GAMMA T
        SELF_CONSISTENT T
        &PARAMETER
          HB_SR_PARAM 4.0
          PARAM_FILE_NAME scc_parameter
          PARAM_FILE_PATH DFTB/scc
        &END PARAMETER
      &END DFTB
    &END QS
  &END DFT
  &SUBSYS
    &CELL
      ABC 20.0 20.0 20.0
      PERIODIC NONE
    &END CELL
    &COORD
      O     0.000000    0.000000    0.000000
      H     0.758602    0.000000    0.504284
      H    -0.758602    0.000000    0.504284
    &END COORD
    &KIND O
      DFTB3_PARAM -0.14
    &END KIND
    &KIND H
      DFTB3_PARAM -0.05
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
