Application of Wavefunction‐Based Multireference Calculations on Studies of High‐Valent Biomimetic Iron Complexes

Abstract This article is to give a brief introduction on how to utilize wavefunction‐based multireference methods to predict electronic structures, spectroscopic properties, and reactivities of transition metal complexes. To this end, we choose a series of high‐valent iron complexes as examples. Specifically, we first focus on how to choose an appropriate active space, then delineate how to extract electronic‐structure information from highly correlated multireference wavefunctions and, finally, elaborate how to establish the correlation of electronic structures with spectroscopic parameters and reactivities.