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

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    &MGRID
      CUTOFF 50
      NGRIDS 5
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8
    &END QS

    &ALMO_SCF
      EPS_FILTER                 1.0E-8
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             MOLECULAR

      &ALMO_OPTIMIZER_DIIS
        MAX_ITER                 30
        EPS_ERROR                5.0E-3
        N_DIIS                   5
      &END ALMO_OPTIMIZER_DIIS

      DELOCALIZE_METHOD          NONE
    &END ALMO_SCF

    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 5.0E-3
      CHOLESKY INVERSE
      ADDED_MOS 6 !! Must be same number as total number of atoms
      &DIAGONALIZATION
         ALGORITHM STANDARD
         EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.1
          BETA    1.5
          NBROYDEN  8
      &END
    &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
    &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

    &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
  &END SUBSYS
&END FORCE_EVAL
