#CPQA DEPENDS CO_xastpxfh.inp

&GLOBAL
 PROJECT      co_tpxfh
 IOLEVEL      MEDIUM
 RUN_TYPE     ENERGY
&END 

&FORCE_EVAL
  METHOD Quickstep

  &DFT
    LSD
    BASIS_SET_FILE_NAME ../../../data/ALL_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    RESTART_FILE_NAME   CO-RESTART
    &XC
      &XC_FUNCTIONAL PADE
      &END
    &END
    &QS
      METHOD       GAPW
      EPS_GVG      1.0E-8
      EPS_PGF_ORB  1.0E-8
      QUADRATURE   GC_LOG
      EPSFIT       1.E-4
      EPSISO       1.0E-12
      EPSRHO0      1.E-8
      LMAXN0       2
      LMAXN1       6
      ALPHA0_H     10
     &END
    &MGRID
      CUTOFF       100
      NGRIDS        1
    &END
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 5.E-7
      EPS_DIIS 0.4
      MAX_SCF 50
       
      ADDED_MOS  2 2
      &OT OFF
        PRECONDITIONER FULL_ALL
      &END OT
      &PRINT
        &TOTAL_DENSITIES MEDIUM
        &END
        &RESTART
           FILENAME =RESTART
        &END
      &END
    &END SCF
   &POISSON
     POISSON_SOLVER MT
     &MT
      ALPHA 7.0
      REL_CUTOFF 1.5
     &END
     PERIODIC NONE
    &END POISSON

    &XAS 
      &SCF
        EPS_SCF 0.05
        EPS_DIIS   0.4
        MAX_SCF  20
      &END SCF
      METHOD        TP_XFH
      DIPOLE_FORM   VELOCITY
      STATE_TYPE    1s
      STATE_SEARCH  2
      ATOMS_LIST    1..2
      ADDED_MOS     20
      &LOCALIZE
        LIST 1..7
      &END
     &PRINT
        &RESTART
           &EACH
             XAS_SCF 4
           &END
           ADD_LAST NUMERIC
        &END
         &XES_SPECTRUM
         &END
         &XAS_SPECTRUM
         &END
      &END
    &END
  &END SECTION DFT
  &SUBSYS
    &CELL
       ABC    6.0    6.0     6.0 
       PERIODIC NONE
    &END CELL

    &KIND O
      BASIS_SET  6-31G*
      POTENTIAL ALL
      LEBEDEV_GRID 50
      RADIAL_GRID 100
    &END

    &KIND  C
      BASIS_SET  6-31G*
      POTENTIAL  ALL
      LEBEDEV_GRID 50
      RADIAL_GRID 100
    &END

    &COORD
      C         0.000000    0.000000   -0.004108
      O        0.000000    0.000000    1.132332
    &END
  &END SUBSYS
&END FORCE_EVAL
