# Example: FDE and COSMO: H2O-NH3¶

```
#!/bin/sh
# This is example for a calculation of FDE and (localized) COSMO in ADF in case
# of closed shell fragments.
# It performs single point runs for H2 O and NH3 in COSMO (water) and uses these
# fragments in a freeze-and-thaw calculations. Recommended is to limit the
# number of freeze-and-thaw cycles in such calculations where FDE and COSMO are
# combined, because the FT convergence criterion may not be met in a finite
# number of cycles, although the density is practically converged.
# In the freeze-and-thaw cycles LoCosmo is included in the SOLVATION key, thus
# the local COSMO will be used in the calculation. A cutoff radius (Angstrom)
# must be specified after the LoCOSMO subargument, in this case it is 3.0
# Angstrom. All surface charges within this radius from any atom of the active
# fragment are included in the active charge space.
AMS_JOBNAME=Iso1 $AMSBIN/ams <<eor
System
atoms
H 0.0201 0.6299 0.0000
O -0.0370 1.6130 0.0000
H 0.8936 1.9007 0.0000
end
end
Task SinglePoint
Engine ADF
eprint
scf NOPOP
sfo NOEIG NOOVL NOORBPOP
end
exactdensity
basis
type DZP
end
noprint BAS FUNCTIONS
numericalquality Good
solvation
end
symmetry NOSYM
title H2O isolated
xc
gga BP86
end
EndEngine
eor
mv Iso1.results/adf.rkf t21.iso.rho1
AMS_JOBNAME=Iso2 $AMSBIN/ams <<eor
System
atoms
N -0.0370 -1.4327 0.0000
H 0.8110 -2.0086 0.0000
H -0.5850 -1.6987 0.8244
H -0.5850 -1.6987 -0.8244
end
end
Task SinglePoint
Engine ADF
eprint
scf NOPOP
sfo NOEIG NOOVL NOORBPOP
end
exactdensity
basis
type DZP
end
noprint BAS FUNCTIONS
numericalquality Good
solvation
end
symmetry NOSYM
title NH3 isolated
xc
gga BP86
end
EndEngine
eor
mv Iso2.results/adf.rkf t21.iso.rho2
$AMSBIN/ams <<eor
System
atoms
H 0.0201 0.6299 0.0000 adf.f=frag1
O -0.0370 1.6130 0.0000 adf.f=frag1
H 0.8936 1.9007 0.0000 adf.f=frag1
N -0.0370 -1.4327 0.0000 adf.f=frag2
H 0.8110 -2.0086 0.0000 adf.f=frag2
H -0.5850 -1.6987 0.8244 adf.f=frag2
H -0.5850 -1.6987 -0.8244 adf.f=frag2
end
end
Task SinglePoint
Engine ADF
eprint
scf NOPOP
sfo NOEIG NOOVL NOORBPOP
end
exactdensity
fde
pw91k
relaxcycles 3
end
fragments
frag1 t21.iso.rho1
frag2 t21.iso.rho2 type=FDE &
FDEOPTIONS RELAX
SubEnd
end
noprint BAS FUNCTIONS
numericalquality Good
solvation
charged LoCOSMO 3.0
end
symmetry NOSYM
title FT cycles for H2O-NH3
xc
gga BP86
end
EndEngine
eor
```