TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: plato on April 30, 2009, 10:38:58 PM
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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.