Example: Verdet constants: H2O¶
#! /bin/sh
# Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet
# constant.
$AMSBIN/ams <<eor
System
atoms
O 0.000000 0.134692 0.000000
H 0.869763 -0.538741 0.000000
H -0.869763 -0.538794 0.000000
end
end
Task SinglePoint
Engine ADF
allpoints
aoresponse
alda
frequencies 0.088558 [Hartree]
giao
magoptrot
scf converge 1d-6 iterations 25
end
basis
core None
type TZP
end
numericalquality Good
symmetry nosym
xc
gga revPBE
lda vwn
end
Relativity
Level None
End
EndEngine
eor