Example: unrestricted EDA: Cu(C2H4)2
************************************

"Download EDA_Unr_C2H4_Cu_C2H4.run"

   #!/bin/sh


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

   # The open shell Cu atom forms a complex with 2 ethylene molecules.

   AMS_JOBNAME=Cu_A $AMSBIN/ams <<eor
   System
     atoms
        Cu  0.0 0.0 0.0
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       type DZ
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 1
     unrestricted
     xc
       dispersion GRIMME4
       gga BP86
     end
   EndEngine

   eor


   AMS_JOBNAME=Ethylene $AMSBIN/ams <<eor
   System
     atoms
        C       0.000000000000       0.708069500374       1.888278754032
        C       0.000000000000      -0.708069500374       1.888278754032
        H       0.924242618139       1.263978729882       2.061097077561
        H       0.924242618139      -1.263978729882       2.061097077561
        H      -0.924242618139       1.263978729882       2.061097077561
        H      -0.924242618139      -1.263978729882       2.061097077561
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       type DZ
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     xc
       dispersion GRIMME4
       gga BP86
     end
   EndEngine

   eor


   $AMSBIN/ams <<eor
   System
     atoms
        C       0.000000000000       0.708069500374       1.888278754032    adf.f=Ethylene|1
        C       0.000000000000      -0.708069500374       1.888278754032    adf.f=Ethylene|1
        H       0.924242618139       1.263978729882       2.061097077561    adf.f=Ethylene|1
        H       0.924242618139      -1.263978729882       2.061097077561    adf.f=Ethylene|1
        H      -0.924242618139       1.263978729882       2.061097077561    adf.f=Ethylene|1
        H      -0.924242618139      -1.263978729882       2.061097077561    adf.f=Ethylene|1
        Cu      0.000000000000       0.000000000000       0.000000000000    adf.f=Cu_A
        C       0.000000000000       0.708069500374      -1.888278754032    adf.f=Ethylene|2
        C       0.000000000000      -0.708069500374      -1.888278754032    adf.f=Ethylene|2
        H       0.924242618139       1.263978729882      -2.061097077561    adf.f=Ethylene|2
        H       0.924242618139      -1.263978729882      -2.061097077561    adf.f=Ethylene|2
        H      -0.924242618139       1.263978729882      -2.061097077561    adf.f=Ethylene|2
        H      -0.924242618139      -1.263978729882      -2.061097077561    adf.f=Ethylene|2
     end
   end

   Task SinglePoint

   Engine ADF
     fragments
        Ethylene Ethylene.results/adf.rkf
        Cu_A Cu_A.results/adf.rkf
     end
     numericalquality good
     relativity
       level scalar
       formalism ZORA
     end
     spinpolarization 1
     unrestricted
     unrestrictedfragments
     xc
       dispersion GRIMME4
       gga BP86
     end
   EndEngine

   eor
