We present the linear response formalism of the complex two-component Douglas-Kroll-Hess (DKH) Hamiltonian. The method includes spin relativistic effects in the description of electronic excited states. The method's two-component structure allows computation of excited state fine structure splittings. We compare excited state fine structure splittings for a series of heavy elments and compare to accurate reference values. The method achieves good agreement with experimental values. Close agreement exists despite lacking correlation and the DKH transformed two-electron terms.

Linear response Douglas-Kroll-Hess theory for calculating excited-state, fine structure splittings of heavy elements

251st National Meeting (2016)

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