Example: Static magnetizability: H2O¶
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
linearscaling 99
tails
xc
lda
gga revPBE
end
Comment
New optiond fro AOResponse below
End
:: symmetry nosym
allpoints :: needed for correct results in AOResponse
AOResponse
ALDA
magneticpert :: needed for magnetizability
scf iterations 0 converge 1e-3 :: set iterations=0 for STATIC magnetizability
End
end input
eor