Example: Bond Orders
********************

"Download BondOrder.run"

   #!/bin/sh


   # With the key BONDORDER a bond order analysis is performed based on SFOs. Note
   # that symmetry used in the calculation should be NOSYM. 

   AMS_JOBNAME=benzene $AMSBIN/ams <<eor
     Task SinglePoint
     
     System
       atoms
         C  0.0                 0.0                0.0
         C  1.384765863418579   0.0                0.0
         C  2.077148675918579   1.199242353439331  0.0
         C  1.384765863418579   2.398484706878662  0.0
         C  0.0                 2.398484706878662  0.0
         C -0.6923829317092896  1.199242353439331  0.0
         H  1.920830130577087  -0.9284905791282654 0.0
         H  3.149277210235596   1.199242353439331  0.0
         H  1.920830130577087   3.326975345611572  0.0
         H -0.5360642671585083  3.326975345611572  0.0
         H -1.764511466026306   1.199242353439331  0.0
         H -0.5360642671585083 -0.9284905791282654 0.0
       end
     end

     Properties
       BondOrders Yes
     End

     Engine ADF 
       title benzene BP/SZ bondorders PrintTolerance=0.05
       basis
        Type SZ
        Core None
       end
       symmetry NOSYM
       xc
         gga becke perdew
       end
       BondOrders
         PrintAll Yes
         PrintTolerance 0.05
       End
       noprint sfo
     EndEngine
   eor


   AMS_JOBNAME=ethylene $AMSBIN/ams <<eor
     Task SinglePoint

     System
       atoms
        C               0.0000    0.0000    0.0000
        C               1.3319    0.0000    0.0000
        H              -0.5723    0.9299    0.0000
        H              -0.5725   -0.9297    0.0000
        H               1.9043    0.9298    0.0000
        H               1.9042   -0.9298    0.0000
       end
     end

     Properties
       BondOrders Yes
     End

     Engine ADF 
       title ethylene BP/SZ bondorders-standard output
       basis
        Type SZ
        Core None
       end
       symmetry NOSYM
       xc
        gga becke perdew
       end
       noprint sfo
     EndEngine
   eor

   AMS_JOBNAME=Cr2 $AMSBIN/ams <<eor
     Task GeometryOptimization

     System
       atoms
        Cr 0.0 0.0 -0.8
        Cr 0.0 0.0  0.8
       end
     end

     GeometryOptimization
       Convergence 
         Gradients 0.0001
       End
     End

     Properties
       BondOrders Yes
     End

     Engine ADF 
       title Cr2 BP/TZP - bondorder - standard printout
       basis
        Type TZP
        Core None
       end
       symmetry NOSYM
       xc
        gga becke perdew
       end
       noprint sfo
     EndEngine
   eor


   AMS_JOBNAME=Mo2 $AMSBIN/ams <<eor
     Task GeometryOptimization

     System
       atoms
        Mo 0.0 0.0 -1.0
        Mo 0.0 0.0  1.0
       end
     end

     Properties
       BondOrders Yes
     End

     Engine ADF 
       title Mo2 BP/TZP - bondorder - standard printout
       basis
        Type TZP
        Core Small
       end
       symmetry NOSYM
       relativity
         level scalar
         formalism ZORA
       end
       xc
        gga becke perdew
       end
       noprint sfo
     EndEngine
   eor


   AMS_JOBNAME=NaCl $AMSBIN/ams <<eor
     Task SinglePoint

     System
       atoms
        Na 0.0 0.0 0.0
        Cl 0.0 0.0 2.377
       end
     end

     Properties
       BondOrders Yes
     End

     Engine ADF 
       title NaCl BP/TZP - bondorder - standard printout
       basis
        Type DZP
        Core None
       end
       symmetry NOSYM
       xc
        gga becke perdew
       end
       BondOrders 
         PrintAll Yes
       End
       noprint sfo
     EndEngine
   eor
