Example: Bond Orders¶

#!/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=ethelene $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