#! /bin/sh

# Calculation of the excitation energies of Adenine using the simplified Tamm-
# Dancoff (sTDA) 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
# sTDA 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.


$ADFBIN/adf <<eor
   Atoms
       1.N         1.966533   -0.556678    0.000000
       2.C         1.351210   -1.750556    0.000000
       3.N         0.039008   -2.019043    0.000000
       4.C        -0.679938   -0.889685    0.000000
       5.C        -0.192782    0.421840    0.000000
       6.C         1.210298    0.557343    0.000000
       7.N        -2.051805   -0.746568    0.000000
       8.C        -2.311388    0.608600    0.000000
       9.N        -1.225604    1.347025    0.000000
      10.N         1.828584    1.760602    0.000000
      11.H         2.012099   -2.612788    0.000000
      12.H        -2.725918   -1.499744    0.000000
      13.H        -3.323166    0.988113    0.000000
      14.H         1.288936    2.610953    0.000000
      15.H         2.835883    1.795025    0.000000
   End

   Basis
      Type DZ
   End

   Symmetry nosym
  
   Excitations
      stda
      onlysing
   end
  
   XC
      Hybrid PBE0
   end
  
eor