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H2O: dynamic magnetizability

 

Sample directory: adf/H2O_TD_magnet/

Example for time-dependent magnetizability with GIAOs (Gauge including atomic orbitals).

$ADFBIN/adf <<eor
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
integration 6.0
linearscaling 99
xc
 lda vwn
 gga revPBE
end
aoresponse
 scf  conv 1d-6 iter 25
 frequency 1 5893 Angstrom
 giao
 ALDA
 magneticpert
 FitAOderiv
end
END INPUT
eor
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