Example: QTAIM Aromaticity indices

Download Aromaticity.run

#! /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