Example: sTDA excitation energies: Adenine¶

Download Adenine_sTDA.run

#! /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.


$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
    stda
  end
  basis
    type DZ
  end
  symmetry nosym
  xc
    hybrid PBE0
  end
EndEngine

eor