&GLOBAL
  PROJECT TiCl4
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  &DFT
    BASIS_SET_FILE_NAME  BASIS_DEF2-TZVPD
    POTENTIAL_FILE_NAME  POTENTIAL
    AUTO_BASIS RI_XAS    LARGE

    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      METHOD GAPW
    &END QS

    &MGRID
      CUTOFF 800
      REL_CUTOFF 50
      NGRIDS 5
    &END 

    &SCF
      EPS_SCF 1.0E-8
      MAX_SCF 200
      &MIXING
         METHOD BROYDEN_MIXING
         ALPHA 0.2
         BETA 1.5
         NBROYDEN 8
      &END MIXING      
    &END SCF

    &XC
      &XC_FUNCTIONAL 
         &LIBXC 
            FUNCTIONAL HYB_GGA_XC_B3LYP 
         &END LIBXC 
      &END XC_FUNCTIONAL
      &HF
         FRACTION 0.2
      &END HF
    &END XC

    &XAS_TDP
      &DONOR_STATES
         DEFINE_EXCITED BY_KIND
         KIND_LIST Ti
         STATE_TYPES 2p             ! 2p core state for L-edge
      &END DONOR_STATES             ! No need to LOCALIZE since only one Ti atom

      TAMM_DANCOFF FALSE            ! TDA is on by default, get full TDDFT like this
      DIPOLE_FORM LENGTH

      GRID Ti 500 1000              ! This is a fairly dense grid

      EXCITATIONS RCS_SINGLET       ! For SOC calculations in closed-shell system, these 3 keywords
      EXCITATIONS RCS_TRIPLET       ! are required. Singlet and triplet excitation are coupled together
      SOC                           ! with the SOC hamiltonian
      
      &KERNEL
         RI_REGION 5.0              ! To get the best possible density projection
      &XC_FUNCTIONAL 
         &LIBXC 
            FUNCTIONAL HYB_GGA_XC_B3LYP 
         &END LIBXC 
      &END XC_FUNCTIONAL
         &EXACT_EXCHANGE
            FRACTION 0.2
         &END EXACT_EXCHANGE
      &END KERNEL
    &END XAS_TDP

  &END DFT
  &SUBSYS
    &KIND Cl
      BASIS_SET def2-TZVPD
      POTENTIAL ALL
      RADIAL_GRID 80                ! The GAPW grids are also used to evaluate the SOC operator
      LEBEDEV_GRID 120              ! it is good practice to use sligthly larger ones than the default
    &END KIND
    &KIND Ti
      BASIS_SET def2-TZVPD
      POTENTIAL ALL
      RADIAL_GRID 80
      LEBEDEV_GRID 120
    &END KIND
    &CELL
      ABC 10.0 10.0 10.0
      PERIODIC NONE 
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME TiCl4.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL