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The efficient and reliable treatment of both spin-orbit coupling (SOC) andelectron correlation is essential for understanding f-element chemistry. Weanalyze two approaches to the problem, the one-step approach where both effectsare treated simultaneously, and the two-step state interaction approach. Wereport an implementation of the ab initio density matrix renormalization group(DMRG) with a one-step treatment of the SOC effect which can be compared toprior two-step treatments on an equal footing. Using a dysprosium octahedralcomplex and bridged dimer as benchmark systems, we identify characteristics ofproblems where the one-step approach is beneficial for obtaining the low-energyspectrum.

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group