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Multireference Methods are Realistic and Useful Tools for Modeling Catalysis
Author(s) -
Vitillo Jenny G.,
Cramer Christopher J.,
Gagliardi Laura
Publication year - 2022
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.202100136
Subject(s) - chemistry , catalysis , wave function , computational chemistry , density functional theory , nanotechnology , multireference configuration interaction , statistical physics , quantum mechanics , physics , basis set , biochemistry , materials science
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.