Example: PIM: H2O on Ag2689¶
#! /bin/sh
$AMSBIN/ams <<eor
System
atoms
O 0.016560 0.127604 0.000000
H 0.650009 0.566164 0.000000
H -0.666568 0.484010 0.000000
end
end
Task SinglePoint
Engine ADF
title ['Local Dim Test']
allpoints
beckegrid
quality good
end
dimpar
Ag
rad=1.4445
SUBEND
XYZ
$AMSHOME/examples/adf/DIMQM_LOCAL/ag2869.xyz
SUBEND
end
dimqm
PIM
LOCALDIM
debug
PRINTLJPAR
niter 2000
CutOffDist 50.0
end
basis
core None
type TZP
end
symmetry nosym
xc
model SAOP
end
Relativity
Level None
End
EndEngine
eor