Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Highly correlated systems, in particular those that include transition metals, are ubiquitous in catalysis. The significant static correlation found in such systems is often poorly accounted for using Kohn Sham density functional theory methods, as they are single determinantal in nature. Applications to catalysis of more rigorous and appropriate multiconfigurational methods have been reported in select instances, but their use remains rare. We discuss obstacles that hinder the routine application of multireference (MR) wave function theoretical calculations to catalytic systems and the current state of the art with respect to removing those obstacles.

Automated summary

Highly correlated systems, especially those containing transition metals, are common in catalysis. Existing single determinantal methods using Kohn Sham density functional theory often fail to accurately account for the significant static correlation in such systems. Although more rigorous multiconfigurational methods have been applied in some specific cases, their use in catalysis remains limited. This paper discusses the obstacles hindering the routine application of multireference wave function theoretical calculations to catalytic systems and the current progress in overcoming these obstacles.