Example: Damped Verdet constants: Propene

Download DampedVerdet.run

Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet constant. Here it is specified together with the LIFETIME key, such that the real and imaginary part of the damped Verdet constant will be calculated.

$ADFBIN/adf <<eor
title Propene

ATOMS
C   0.867000     1.441800     3.000000
C   0.849400     2.777300     3.000000
C   2.115500     0.591200     3.000000
H  -0.088300     0.909000     3.000000
H  -0.085900     3.336500     3.000000
H   1.772400     3.363200     3.000000
H   2.737100     0.793300     2.115200
H   1.876900    -0.479100     3.000000
H   2.737100     0.793300     3.884800
END

basis
 type DZP
 core None
end

symmetry nosym
allpoints

BeckeGrid
 quality good
End

XC
 Model SAOP
END

noprint sfo

aoresponse
 scf  converge 1d-5 iterations 25
 frequency 1 0.2 Hartree
 ALDA
 giao
 magoptrot
 lifetime 0.007
end

end input
eor