Example: Full XC kernel in excitation energy calculation: H2O+
**************************************************************

"Download XCFUN_FULLKERNEL_TDDFT_H2O.run"

   #! /bin/sh

   # Example of using the full XC kernel in the calculation of excitation energies,
   # in this case for the BP86 functional. Note that SYMMETRY NOSYM is required and
   # XCFUN should be added to the XC block key. In this case spin-flip excitations
   # are calculated.

   $AMSBIN/ams <<eor
   System
     atoms
        O         0.000000    0.000000    0.000631
        H         0.000000    0.771769   -0.605006
        H         0.000000   -0.771769   -0.605006
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     title H2O+ spin-flip TDDFT with BP and the non-ALDA kernel
     
     basis
       type DZP
     end
     
     xc
       gga Becke Perdew
       xcfun
     end
     
     beckegrid
       quality good
     end
     
     excitations
       fullkernel
       lowest 5
     end
     
     sftddft
     tda
     
     unrestricted
     spinpolarization 1
     
     symmetry NOSYM
     
     noprint BAS FIT FUNCTIONS SFO
   EndEngine

   eor
