# 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.

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
end
end