&GLOBAL
  PRINT_LEVEL LOW
  PROJECT S-ALMO_odd_ne_regtest
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    CHARGE 0
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &ALMO_SCF
      ALMO_ALGORITHM DIAG
      ALMO_SCF_GUESS MOLECULAR
      DELOCALIZE_METHOD NONE
      EPS_FILTER 1.0E-8
      &ALMO_OPTIMIZER_DIIS
        EPS_ERROR 5.0E-3
        MAX_ITER 30
        N_DIIS 5
      &END ALMO_OPTIMIZER_DIIS
    &END ALMO_SCF
    &MGRID
      CUTOFF 50
      NGRIDS 5
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8
    &END QS
    &SCF
      ADDED_MOS 6  !! Must be same number as total number of atoms
      CHOLESKY INVERSE
      EPS_SCF 5.0E-3
      SCF_GUESS ATOMIC
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        ALPHA 0.1
        BETA 1.5
        METHOD BROYDEN_MIXING
        NBROYDEN 8
      &END MIXING
      &SMEAR ON
        ELECTRONIC_TEMPERATURE [K] 300
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      A [angstrom] 5.62 0.00 0.00
      B [angstrom] 2.80 4.86 0.00
      C [angstrom] 0.00 0.00 7.00
      PERIODIC XYZ
    &END CELL
    &COORD
      Au  4.21  2.43  0.00  Au3
      Au  1.40  2.43  0.00  Au3
      Au  0.00  0.00  0.00  Au3
      O   1.22  2.43  2.34  H2O
      H   1.22  3.24  2.90  H2O
      H   1.22  1.63  2.90  H2O
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Au
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
