Catalytic processes are of crucial importance for many applications in chemistry. Computational modeling plays an important role identifying reaction mechanisms and providing chemical interpretations which give a rationale for design. Kohn-Sham density functional theory (KS-DFT) is the most used method in computational catalysis because it is affordable and it gives accurate results in most cases. However, KS-DFT has some limitations, especially in transition metal catalysis, because it provides an intrinsically single-reference description of the electronic structure. In this talk I will highlight some of the challenges for KS-DFT, such as describing correct electronic structures and intermediate spin states in open-shell transition metal systems. Subsequently, I will describe state-of-the-art multireference (MR) methods and their advantages and limitations in catalysis. Examples of our recent multireference studies will be presented.

Modeling catalytic reactions with multireference electronic structure theories

2019 Spring National Meeting

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