#! /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
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
end
xc
hybrid B3LYP
end
EndEngine
eor