#!/bin/sh
# Calculation of damped complex polarizabilities of Au10
# with POLTDDFT.
# It is very important to use basis sets with specially made
# auxiliary fit sets available in $AMSHOME/atomicdata/ADF/POLTDDFT
#
# Symmetry irreps are chosen which for which the electronic transitions
# are dipole allowed.
# The analysis option is used, which will give an analysis
# of the absorption and CD spectrum in terms of single orbital transitions.
# If the regionsforanalysis option is used, the absorption and CD spectrum
# will be split in region_i -> region_j terms.
$AMSBIN/ams <<eor
System
atoms
Au -1.44000000 0.00000000 2.88000000 region=Au4
Au 1.44000000 -0.00000000 -2.88000000 region=Au4
Au -1.44000000 0.00000000 -2.88000000 region=Au4
Au 1.44000000 -0.00000000 2.88000000 region=Au4
Au -0.00000000 -2.03647000 -1.44000000 region=Au6
Au 0.00000000 2.03647000 -1.44000000 region=Au6
Au 1.44000000 -0.00000000 0.00000000 region=Au6
Au -0.00000000 -2.03647000 1.44000000 region=Au6
Au -1.44000000 0.00000000 -0.00000000 region=Au6
Au 0.00000000 2.03647000 1.44000000 region=Au6
end
end
Task SinglePoint
Engine ADF
title Au10 DZ GGA LB94
basis
Type POLTDDFT/DZ
end
poltddft
irrep
B1.u
B2.u
B3.u
end
analysis
regionsforanalysis Au4 Au6
end
xc
gga LB94
end
EndEngine
eor