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