Example: sTDDFT excitation energies: Adenine

Download Adenine_sTDDFT.run

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.

$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
 stddft
 onlysing
end
xc
 hybrid pbe0
end
End Input
eor