What is it about?
This account describes an overview of spin-state consistent density functional approximations. It focuses on both the electronic ground state and implications for reactivity.
Why is it important?
Based on a simple small correction to non-empircal density functionals, new spin-state consistent DFAs have been obtained that work well for spin states, Sn2 reaction barriers, and weak interactions. Surprisingly, there seems to be a direct connection between the performance for spin states (transition-metal chemistry) and Sn2 barriers (organic chemistry).
The following have contributed to this page: Professor Marcel Swart