Example: solvation model SM12: Acetamide
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"Download Acetamide_SM12.run"

   #! /bin/sh


   # In this example solvent effects are calculated with the solvation model SM12
   # with CM5 charges for Acetamide.

   # After a non-solvent (reference gas phase) calculation, the same geometry is
   # used in the solvated case. At the moment it is not possible to do a geometry
   # optimization with the SM12 model with CM5 charges in ADF.
   # The default SM12 parameters are used, which means a solvation in Water is simulated.


   AMS_JOBNAME=Acetamide $AMSBIN/ams <<eor
   System
     atoms
        O      -0.08557000       1.83373000       0.00836000
        C       0.09782000       0.61787000      -0.01303000
        C      -1.04418000      -0.38854000      -0.01026000
        N       1.35837000       0.07376000      -0.01671000
        H      -0.79705000      -1.31834000      -0.54107000
        H      -1.92168000       0.07841000      -0.46849000
        H      -1.29425000      -0.64220000       1.03061000
        H       1.51930000      -0.92568000      -0.01800000
        H       2.15296000       0.70225000       0.03378000
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type TZ2P
     end
     xc
       hybrid B3LYP
     end
   EndEngine
   eor


   $AMSBIN/ams <<eor
   System
     atoms
        O      -0.08557000       1.83373000       0.00836000 adf.f=Acetamide
        C       0.09782000       0.61787000      -0.01303000 adf.f=Acetamide
        C      -1.04418000      -0.38854000      -0.01026000 adf.f=Acetamide
        N       1.35837000       0.07376000      -0.01671000 adf.f=Acetamide
        H      -0.79705000      -1.31834000      -0.54107000 adf.f=Acetamide
        H      -1.92168000       0.07841000      -0.46849000 adf.f=Acetamide
        H      -1.29425000      -0.64220000       1.03061000 adf.f=Acetamide
        H       1.51930000      -0.92568000      -0.01800000 adf.f=Acetamide
        H       2.15296000       0.70225000       0.03378000 adf.f=Acetamide
     end
   end

   Task SinglePoint

   Engine ADF
     fragments
        Acetamide Acetamide.results/adf.rkf
     end
     solvation SM12
        SM12SolvationPotential cm5 #CM5 charges for now
     end
     xc
       hybrid B3LYP
     end
   EndEngine
   eor
