#! /bin/sh
# Basic example for a magnetizability calculation.
# One should set iterations=0 for STATIC magnetizability. If one does not use
# SYMMETRY NOSYM, one should set use ALLPOINTS for correct results in
# AORESPONSE. If a line starts with :: it will be skipped during the reading of
# the input.
$ADFBIN/adf <<eor
title H2O magnetizability test
basis
type DZP
core None
end
units
length bohr
angle degree
end
atoms zmatrix
O 0 0 0 0. 0. 0.
H 1 0 0 1.808846 0. 0.
H 1 2 0 1.808846 104.52 0.
end
xc
lda
gga revPBE
end
LinearScaling 100
End
Comment
New optiond fro AOResponse below
End
allpoints :: needed for correct results in AOResponse
AOResponse
ALDA
:: opticalrotation :: opt. rot. calculated instead of polarizability or magnetizability
magneticpert :: needed for magnetizability
:: frequency 5893 Angstroms :: single frequency
:: frequency 2 0.182253 0.197012 Hartree :: select several frequencies
:: freqrange 0.182253 0.25515 25 Hartree :: select freq. range. MUST be 2 or more.
:: components zz :: select xx, yy, zz components instead of whole tensor
scf iterations 0 converge 1e-3 :: set iterations=0 for STATIC magnetizability
:: lifetime 0.0037 :: parameter in Hartree for lifetime broadening / damping
End
eor
rm -f TAPE21
$ADFBIN/adf <<eor
title H2O magnetizability test
Fragments
O t21.O
H t21.H
end
units
length bohr
angle degree
end
atoms zmatrix
O 0 0 0 0. 0. 0.
H 1 0 0 1.808846 0. 0.
H 1 2 0 1.808846 104.52 0.
end
LinearScaling 100
End
xc
lda
gga revPBE
end
allpoints :: needed for correct results in AOResponse
AOResponse
ALDA
magneticpert
frequency 2 0.182253 0.197012 Hartree
scf iterations 30 converge 1e-3
End
eor