Sample directory: adf/DampedVerdet/
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 SCF iterations 50 converge 1.0e-6 1.0e-3 mixing 0.2 lshift 0.0 diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0 END symmetry nosym allpoints INTEGRATION 5.0 linearscaling 9 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
