#! /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