# Example: solvation model SM12: Acetamide¶

Download Acetamide_SM12.run

TIn 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.

$ADFBIN/adf <<eor ATOMS O -0.08557000 1.83373000 0.00836000 C 0.09782000 0.61787000 -0.01303000 C -1.04418000 -0.38854000 -0.01026000 N 1.35837000 0.07376000 -0.01671000 H -0.79705000 -1.31834000 -0.54107000 H -1.92168000 0.07841000 -0.46849000 H -1.29425000 -0.64220000 1.03061000 H 1.51930000 -0.92568000 -0.01800000 H 2.15296000 0.70225000 0.03378000 END Basis Type TZ2P Core None End XC hybrid B3LYP End end input eor mv TAPE21 Acetamide.t21 rm logfile$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
end input
eor