Example: sTDDFT excitation energies: Adenine
********************************************

"Download Adenine_sTDDFT.run"

   #! /bin/sh


   # Calculation of the excitation energies of Adenine using the simplified time-
   # dependent DFT (sTDDFT) method by Grimme. This method is meant for hybrid
   # functionals or range-separated functionals during the SCF. In this example the
   # hybrid PBE0 is used during the SCF. In the the calculation of the excitation
   # energies the sTDDFT method is used in which the required integrals are
   # approximated. For hybrid functionals ADF will automatically set the parameters
   # that are needed in this method. For range-separated functional one needs to
   # set the parameters manually. Symmetry NOSYM is required A TZP or TZ2P basis
   # set is recommended for this method.


   $AMSBIN/ams <<eor
   System
     atoms
        N         1.966533   -0.556678    0.000000
        C         1.351210   -1.750556    0.000000
        N         0.039008   -2.019043    0.000000
        C        -0.679938   -0.889685    0.000000
        C        -0.192782    0.421840    0.000000
        C         1.210298    0.557343    0.000000
        N        -2.051805   -0.746568    0.000000
        C        -2.311388    0.608600    0.000000
        N        -1.225604    1.347025    0.000000
        N         1.828584    1.760602    0.000000
        H         2.012099   -2.612788    0.000000
        H        -2.725918   -1.499744    0.000000
        H        -3.323166    0.988113    0.000000
        H         1.288936    2.610953    0.000000
        H         2.835883    1.795025    0.000000
     end
   end

   Task SinglePoint

   Engine ADF
     excitations
       onlysing
       stddft
     end
     basis
       type DZ
     end
     symmetry nosym
     xc
       hybrid pbe0
     end
   EndEngine

   eor
