Example: PIM: Multipole Method N2 on silver cluster Ag1415¶
#! /bin/sh
# == Expert option ==
# This example demonstrates how to do a single point calculation with the
# Polarizability Interaction Model (PIM), for a large metal cluster.
$AMSBIN/ams <<eor
System
atoms
N -0.000006 -0.000060 2.302488
N 0.000019 0.000041 3.408628
end
end
Task SinglePoint
Engine ADF
title PIM Cell Multipole Method Test, N2 on Ag1415
dimqm
PIM
ALGORITHM MULTI
MULTIPLIER 0.683 0.517 1.1301
end
basis
core none
type TZP
end
symmetry NOSYM
xc
gga Becke Perdew
end
beckegrid
quality good
end
Relativity
Level None
End
dimpar
Ag
rad 1.4445
SUBEND
XYZ
1415
Ag 0.00000000 0.00000000 -17.21195420
Ag 2.88900000 0.00000000 -17.21195420
Ag 5.77800000 0.00000000 -17.21195420
Ag 8.66700000 0.00000000 -17.21195420
Ag 11.55600000 0.00000000 -17.21195420
Ag 14.44500000 0.00000000 -17.21195420
Ag 17.33400000 0.00000000 -17.21195420
Ag 20.22300000 0.00000000 -17.21195420
Ag 1.29138300 2.58276600 -17.21195420
Ag 4.18038300 2.58276600 -17.21195420
Ag 7.06938300 2.58276600 -17.21195420
Ag 9.95838300 2.58276600 -17.21195420
Ag 12.84738300 2.58276600 -17.21195420
Ag 15.73638300 2.58276600 -17.21195420
Ag 18.62538300 2.58276600 -17.21195420
Ag 2.58276600 5.16553200 -17.21195420
Ag 5.47176600 5.16553200 -17.21195420
Ag 8.36076600 5.16553200 -17.21195420
Ag 11.24976600 5.16553200 -17.21195420
Ag 14.13876600 5.16553200 -17.21195420
Ag 17.02776600 5.16553200 -17.21195420
Ag 3.87414900 7.74829800 -17.21195420
Ag 6.76314900 7.74829800 -17.21195420
Ag 9.65214900 7.74829800 -17.21195420
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Ag 8.05453200 10.33106400 -17.21195420
Ag 10.94353200 10.33106400 -17.21195420
Ag 13.83253200 10.33106400 -17.21195420
Ag 6.45691500 12.91383000 -17.21195420
Ag 9.34591500 12.91383000 -17.21195420
Ag 12.23491500 12.91383000 -17.21195420
Ag 7.74829800 15.49659600 -17.21195420
Ag 10.63729800 15.49659600 -17.21195420
Ag 9.03968100 18.07936200 -17.21195420
Ag 1.29716100 0.80314200 -14.75919320
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Ag 11.25554400 3.38590800 -14.75919320
Ag 14.14454400 3.38590800 -14.75919320
Ag 17.03354400 3.38590800 -14.75919320
Ag 3.87992700 5.96867400 -14.75919320
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Ag 15.43592700 5.96867400 -14.75919320
Ag 5.17131000 8.55144000 -14.75919320
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EndEngine
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