!
! Excited state optimization using MOM
!
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT MP2_MOM_geo
  RUN_TYPE GEO_OPT
  SEED 123412
  WALLTIME 20000
  &TIMINGS
    THRESHOLD 0.001
  &END TIMINGS
  ! TRACE
  ! TRACE_MASTER .FALSE.
  ! TRACE_MAX 10000
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 1
  &END GEO_OPT
&END MOTION

!
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME HFX_BASIS
    MULTIPLICITY 1
    POTENTIAL_FILE_NAME HF_POTENTIALS
    UKS .TRUE.
    &MGRID
      CUTOFF 50
      REL_CUTOFF 20
      ! SKIP_LOAD_BALANCE_DISTRIBUTED
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-18
    &END QS
    &SCF
      ADDED_MOS 5
      EPS_SCF 5.0E-5
      MAX_SCF 30
      SCF_GUESS ATOMIC
      &MOM ON
        DEOCC_ALPHA 4
        OCC_ALPHA 5
      &END MOM
      &OUTER_SCF
        EPS_SCF 2.0E-5
        MAX_SCF 2
      &END OUTER_SCF
    &END SCF
    &XC
      &HF
        FRACTION 1.0
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 2.0
          POTENTIAL_TYPE TRUNCATED
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-7
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &WF_CORRELATION
        MEMORY 500
        NUMBER_PROC 1
        &CANONICAL_GRADIENTS
          EPS_CANONICAL 1.0E-7
          FREE_HFX_BUFFER .FALSE.
          &CPHF
            EPS_CONV 1.0E-4
            MAX_ITER 10
          &END CPHF
        &END CANONICAL_GRADIENTS
        &INTEGRALS
          &WFC_GPW
            CUTOFF 20
            EPS_FILTER 1.0E-4
            EPS_GRID 1.0E-6
            REL_CUTOFF 10
          &END WFC_GPW
        &END INTEGRALS
        &RI_MP2
          BLOCK_SIZE 1
        &END RI_MP2
      &END WF_CORRELATION
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.000 6.000 6.000
    &END CELL
    &COORD
      O  0.000000    0.000000   -0.065587
      H  0.000000   -0.757136    0.520545
      H  0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
