Example: Verdet constants: H2O¶
#! /bin/sh
# Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet
# constant.
$ADFBIN/adf <<eor
title water
basis
type TZP
core None
end
atoms
O 0.000000 0.134692 0.000000
H 0.869763 -0.538741 0.000000
H -0.869763 -0.538794 0.000000
end
symmetry nosym
allpoints
NumericalQuality Good
xc
lda vwn
gga revPBE
end
aoresponse
scf converge 1d-6 iterations 25
frequency 1 0.088558 Hartree
ALDA
giao
magoptrot
end
eor