# Example: Aromaticity indices with QTAIM¶

Download Aromaticity.run

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 BADER 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.

\$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