I will give an overview of the challenges that modern electronic structure theory faces in describing strongly correlated chemical systems containing transition metals and actinides.<br/>I will focus on our recent study of magnetic coupling in a tris-hydroxo-bridged chromium dimer.[1] By combining multiconfiguration pair-density functional theory with large-active-space density matrix renormalization group wave functions we predicted the correct spin-state ordering, energy spacing, and magnetic coupling constant This methodology offers promise for revolutionary rational design of molecular magnets and we are now exploring actinide containing systems with a similar methodology.

Accurate quantum chemical calculations of transition-metal and actinide compounds

ACS Spring Meeting 2021

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