Author Topic: Spin-Orbit coupling  (Read 5674 times)

plato

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Spin-Orbit coupling
« on: April 30, 2009, 10:38:58 PM »
Hi!

I've calculated singlet excited state and triplet states now i need to calculate spin-orbit coupling in this states. How can i perform these calculations?

I mean: Is it possible to calculate the spin-orbital coupling (off-diagonal elements of Hso) between two (excited) states with Turbomole?  At (TD)DFT level?

Thanks.
« Last Edit: May 01, 2009, 10:37:23 PM by plato »