#! /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.
"$ADFBIN/adf" <<eor
Aromaticity
1 2 3 4 5 6
5 6 7 8 9 10
End
ATOMS
1 C -0.000000000000 -1.402840000000 -1.219800000000
2 C 0.000000000000 -0.698820000000 -2.427560000000
3 C 0.000000000000 0.698820000000 -2.427560000000
4 C 0.000000000000 1.402840000000 -1.219800000000
5 C 0.000000000000 0.708650000000 -0.000000000000
6 C -0.000000000000 -0.708650000000 0.000000000000
7 C -0.000000000000 -1.402840000000 1.219800000000
8 C -0.000000000000 -0.698820000000 2.427560000000
9 C -0.000000000000 0.698820000000 2.427560000000
10 C 0.000000000000 1.402840000000 1.219800000000
11 H -0.000000000000 -2.486200000000 -1.238920000000
12 H -0.000000000000 -1.237890000000 -3.366130000000
13 H 0.000000000000 1.237890000000 -3.366130000000
14 H 0.000000000000 2.486200000000 -1.238920000000
15 H -0.000000000000 -2.486200000000 1.238920000000
16 H -0.000000000000 -1.237890000000 3.366130000000
17 H 0.000000000000 1.237890000000 3.366130000000
18 H 0.000000000000 2.486200000000 1.238920000000
END
BASIS
type TZP
core None
createoutput None
END
XC
GGA PBE
END
NOPRINT LOGFILE
eor