Perturbative treatments of spin-orbit coupling (SOC) are very successful for spectroscopies of transition metals-containing complexes. However, it is unclear how far down the periodic table one can go and still achieve chemical accuracy (0.037 eV) or spectroscopic accuracy (0.001 eV) with perturbative treatments. We investigate the SO-CASSCF and SO-CASPT2 perturbative methods and compare to our recently-developed 4-component CASSCF and MRPT2 (including full variational treatments up to frequency-independent Breit interaction) for valence excitations in fourth- and fifth-row transition-metal complexes.

Variational and perturbative treatments of spin-orbit coupling in late-row element-containing octahedral complexes

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