#! /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