#! /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 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