#! /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