#! /bin/sh
# The aromaticity indices Iring and MCI can be calculated with ADF. Calculation
# of these aromaticity indices invokes the QTAIM analysis automatically and uses
# its results so all accuracy considerations for the QTAIM key are also valid
# here. The rings should be specified using the AROMATICITY input block, one
# line per ring. The atoms must be listed in the order they are connected in the
# ring. Note that although a partial QTAIM analysis is performed, its results
# are not printed to the output file.
# Relativistic hamiltonian cannot be used when computing AROMATICITY.
$AMSBIN/ams <<eor
System
atoms
C -0.000000000000 -1.402840000000 -1.219800000000
C 0.000000000000 -0.698820000000 -2.427560000000
C 0.000000000000 0.698820000000 -2.427560000000
C 0.000000000000 1.402840000000 -1.219800000000
C 0.000000000000 0.708650000000 -0.000000000000
C -0.000000000000 -0.708650000000 0.000000000000
C -0.000000000000 -1.402840000000 1.219800000000
C -0.000000000000 -0.698820000000 2.427560000000
C -0.000000000000 0.698820000000 2.427560000000
C 0.000000000000 1.402840000000 1.219800000000
H -0.000000000000 -2.486200000000 -1.238920000000
H -0.000000000000 -1.237890000000 -3.366130000000
H 0.000000000000 1.237890000000 -3.366130000000
H 0.000000000000 2.486200000000 -1.238920000000
H -0.000000000000 -2.486200000000 1.238920000000
H -0.000000000000 -1.237890000000 3.366130000000
H 0.000000000000 1.237890000000 3.366130000000
H 0.000000000000 2.486200000000 1.238920000000
end
end
Task SinglePoint
Engine ADF
aromaticity
1 2 3 4 5 6
5 6 7 8 9 10
end
basis
core None
type TZP
end
xc
gga PBE
end
Relativity Level=None
EndEngine
eor