Old problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods

Abstract

I will describe some of our recent progress and results in some long-standing challenges of quantum chemistry: the electronic structure of iron-sulfur clusters, excited states of conjugated systems, and the prediction of molecular crystal binding energies. Our work will draw on the latest advances both in coupled cluster theory, low-order scaling algorithms, and the density matrix renormalization group. These applications provide a window into the current limits of ab initio quantum methodology.