#! /bin/sh
# PIM example for H2O on a cluster with 2869 silver atoms.
#
# LocalDIM performs the calculation fully for a specified CutOffDist (in Bohr),
# but ignores the image dipoles from atoms outside of this distance.
# This option should converge to the full simulation for a larger CutOffDist.
$ADFBIN/adf <<eor
TITLE ['Local Dim Test']
basis
Type TZP
core None
end
atoms
O 0.016560 0.127604 0.000000
H 0.650009 0.566164 0.000000
H -0.666568 0.484010 0.000000
end
DIMQM
PIM
LOCALDIM
LOCALDIRECT
debug
PRINTLJPAR
niter 2000
CutOffDist 50.0
END
DIMPAR
Ag
rad=1.4445
SUBEND
XYZ
$ADFHOME/examples/adf/DIMQM_LOCAL/ag2869.xyz
SUBEND
END
symmetry nosym
allpoints
FullSCF
Beckegrid
Quality good
end
xc
Model SAOP
end
end input
eor