Quantum chemical insight into excited states of organometallic molecules

Abstract

In this talk, we will illustrate how different quantum chemical flavors are used in practice to deal with the excited states of organometallic and coordination compounds. We will show examples of the use of the time-dependent density functional theory (TD-DFT), ligand field DFT (LFDFT), the complete active space self-consistent field (CASSCF), and N-electron valence state perturbation theory (NEVPT2). We will address the benefits and shortcomings of these methods.