Paper: Analysis of Transition Metal Complex Excited States

Doing computations on transition metal complexes can be very challenging. The problem is not only to find the correct computational method. But once the computation is finished, it is often difficult to even describe the results. The reason is that in the case of transition metal complexes there are many different possible types of state characters, a high density of states, and the orbitals are often not well resolved. Additional complications come into play due to spin-orbit coupling. For these reasons, we decided to  take a close look at how one could make the analysis of excited states in transition metal complexes easier.


The result can be found in the paper Quantitative wave function analysis for excited states of transition metal complexes that recently appeared in Coord. Chem. Rev. In this paper we outline in detail how quantitative analysis methods can be applied and how these relate to more common ways of looking at excited states. The analysis methods described are available through the TheoDORE package. TDDFT computations were performed using ADF.