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.


$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
eor