#! /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