I will report our latest developments of multireference methods with special focus on multiconfiguration pair-density functional theory (MC-PDFT) and its application to catalysis. MC-PDFT combines mutireference wave functions and density functional theory methods to treat strongly correlated systems. These senarios are quite common in catalytic reactions because of the presence of open-shell metals and radical species. I will illustrate examples of supported bimetallic clusters employed in oxidative dehydrogenation reactions.

Modeling catalytic reactions with multireference quantum chemical methods

255th National Meeting (2018)

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