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