Example: Use of xcfun in excitation energy calculations: H2O
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"Download XCFUN_TDDFT_H2O.run"

   #! /bin/sh

   # Example for the use of the xcfun library for a calculation of excitation
   # energies, in this case for the BP86 functional. Note that for closed shell
   # molecules only singlet-singlet can be calculated with xcfun, therefore the
   # key 'onlysing' in the 'excitations' block the  is used.

   $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
   end

   Task SinglePoint

   Engine ADF
     title H2O TDDFT with XCFUN
     beckegrid
       quality good
     end
     excitations
       lowest 5
       onlysing
     end
     basis
       type DZP
     end
     noprint BAS FIT FUNCTIONS SFO
     xc
       gga Becke Perdew
       xcfun
     end
   EndEngine

   eor
