#!/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 <