Prof. Laura Gagliardi Department of Chemistry University of Minnesota Tuesday, March 19, 2019 - 11:00am Chemistry Building, Room 400 Departmental Colloquium Coulson Lecture I will report our latest developments of multireference methods with special focus on multiconfiguration pair-density functional theory (MC-PDFT) [1] and its application to understanding the properties and reactivity of electronically excited states [2] and transition metal-containing systems.[3] MC-PDFT combines mutireference wave functions and density functional theory methods to treat strongly correlated systems. I will illustrate examples of multireference systems, including supported hetero-bimetallic clusters and their properties as catalysts [4] and describe the challenges in modeling them.
