Example: solvation model SM12: Acetamide

Download Acetamide_SM12.run

#! /bin/sh

# In this example solvent effects are calculated with the solvation model SM12
# 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 in ADF. The default SM12 parameters are used,
# which means a solvation in Water is simulated.


$ADFBIN/adf <<eor
   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

   Basis
      Type TZ2P
      Core None
   End

   XC
      hybrid B3LYP
   End

eor

mv TAPE21 Acetamide.t21
rm logfile


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

   Fragments
      Acetamide Acetamide.t21
   End

   XC
      hybrid B3LYP
   End

   Solvation SM12
   End
eor