#CPQA DEPENDS CO.inp
&GLOBAL
  IOLEVEL MEDIUM
  PROJECT co_tphh
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ALL_BASIS_SETS
    LSD
    POTENTIAL_FILE_NAME POTENTIAL
    RESTART_FILE_NAME CO-RESTART
    &MGRID
      CUTOFF 50
      NGRIDS 1
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
      &MT
        ALPHA 7.0
      &END MT
    &END POISSON
    &QS
      ALPHA0_H 10
      EPSFIT 1.E-4
      EPSISO 1.0E-12
      EPSRHO0 1.E-8
      EPS_GVG 1.0E-8
      EPS_PGF_ORB 1.0E-8
      LMAXN0 2
      LMAXN1 6
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
      ADDED_MOS 1 1
      EPS_DIIS 0.4
      EPS_SCF 5.E-7
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 1
      SCF_GUESS RESTART
      &OT OFF
        PRECONDITIONER FULL_ALL
      &END OT
      &PRINT
        &RESTART
          FILENAME =CO_xastphh-RESTART
        &END RESTART
        &TOTAL_DENSITIES MEDIUM
        &END TOTAL_DENSITIES
      &END PRINT
    &END SCF
    &XAS
      ADDED_MOS 20
      ATOMS_LIST 1
      ATOMS_LIST 2
      DIPOLE_FORM VELOCITY
      METHOD TP_FLEX
      STATE_SEARCH 2
      STATE_TYPE 1s
      XAS_CORE 0.3
      &LOCALIZE
        &PRINT
        &END PRINT
      &END LOCALIZE
      &PRINT
        &PROGRAM_RUN_INFO
        &END PROGRAM_RUN_INFO
        &RESTART
          FILENAME ./co_tphh
          &EACH
            XAS_SCF 1
          &END EACH
        &END RESTART
        &XAS_SPECTRUM
          FILENAME ./pippo
        &END XAS_SPECTRUM
        &XES_SPECTRUM
          FILENAME ./co_tphh
        &END XES_SPECTRUM
      &END PRINT
      &SCF
        EPS_DIIS 0.4
        EPS_SCF 0.001
        MAX_SCF 6
      &END SCF
    &END XAS
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 3.0 3.0 3.0
      PERIODIC NONE
    &END CELL
    &COORD
      C         0.000000    0.000000   -0.004108
      O        0.000000    0.000000    1.132332
    &END COORD
    &KIND O
      BASIS_SET 6-31G*
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 100
    &END KIND
    &KIND C
      BASIS_SET 6-31G*
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 100
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
