Example: unrestricted fragments: CH3I
*************************************

"Download EDA_Unr_CH3I.run"

   #!/bin/sh


   # An illustration of an unrestricted energy decomposition analysis (unrestricted EDA).

   # Prepared for bonding
   # --------------------

   # The electron configuration of the fragments is chosen such that the valence I p_z orbital
   # has 1 alpha electron, and the highest occupied Methyl orbital has 1 beta electron.
   # Note that this electron configuration of the fragments means that they
   # are so called 'prepared for bonding' in order to minimize the Pauli repulsion in
   # the electron pair bond.

   AMS_JOBNAME=I_A $AMSBIN/ams <<eor
   System
     atoms
        I  0.0 0.0 0.0
     end
   end

   Task SinglePoint

   Engine ADF
     irrepoccupations
        Sigma.g 2 // 2
        Sigma.u 1 // 0
        Pi.g    2 // 2
        Pi.u    2 // 2
        Delta.g 2 // 2
     end
     basis
       core Small
       type TZ2P
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 1
     symmetry D(lin)
     unrestricted
     xc
       gga BP86
     end
   EndEngine

   eor


   AMS_JOBNAME=Methyl_B $AMSBIN/ams <<eor
   System
     atoms
        C       0.000000000000       0.000000000000      -0.239316000000
        H      -0.521322100000      -0.902956360000      -0.562716000000
        H      -0.521322100000       0.902956360000      -0.562716000000
        H       1.042644200000      -0.000000000000      -0.562716000000
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core Small
       type TZ2P
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization -1
     unrestricted
     xc
       gga BP86
     end
   EndEngine

   eor

   # The fragments are prepared. Next the unrestricted EDA is performed,
   # in which symmetry can be used.

   AMS_JOBNAME=ch3i $AMSBIN/ams <<eor
   System
     atoms
        C       0.000000000000       0.000000000000      -0.239316000000  adf.f=Methyl_B
        H      -0.521322100000      -0.902956360000      -0.562716000000  adf.f=Methyl_B
        H      -0.521322100000       0.902956360000      -0.562716000000  adf.f=Methyl_B
        H       1.042644200000      -0.000000000000      -0.562716000000  adf.f=Methyl_B
        I       0.000000000000       0.000000000000       1.927464000000  adf.f=I_A
     end
   end

   Task SinglePoint

   Engine ADF
     fragments
        I_A I_A.results/adf.rkf
        Methyl_B Methyl_B.results/adf.rkf
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 0
     unrestricted
     unrestrictedfragments
     xc
       gga BP86
     end
   EndEngine

   eor

   # Same calculation but now using ETS-NOCV.
   # ETS-NOCV: energy analysis using the Natural Orbitals for Chemical Valence.
   # In ETS-NOCV symmetry NOSYM is required.

   AMS_JOBNAME=etsnocv $AMSBIN/ams <<eor
   System
     atoms
        C       0.000000000000       0.000000000000      -0.239316000000  adf.f=Methyl_B
        H      -0.521322100000      -0.902956360000      -0.562716000000  adf.f=Methyl_B
        H      -0.521322100000       0.902956360000      -0.562716000000  adf.f=Methyl_B
        H       1.042644200000      -0.000000000000      -0.562716000000  adf.f=Methyl_B
        I       0.000000000000       0.000000000000       1.927464000000  adf.f=I_A
     end
   end

   Task SinglePoint

   Engine ADF
     etsnocv
     end
     fragments
        I_A I_A.results/adf.rkf
        Methyl_B Methyl_B.results/adf.rkf
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 0
     symmetry nosym
     unrestricted
     unrestrictedfragments
     xc
       gga BP86
     end
   EndEngine

   eor
