Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

Coupled cluster and configuration interaction diagnostics have been examined in order to
assess the reliability of single reference quantum methods for a series of 3d transition metal …

We present a second-order perturbation theory based on a density matrix renormalization
group self-consistent field (DMRG-SCF) reference function. The method reproduces the …

The strongly contracted variant of second-order N-electron valence state perturbation theory
(NEVPT2) is an efficient perturbative method to treat dynamic correlation without the …

Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …

In this work we present a new approach to fix the intruder-state problem (ISP) in CASPT2
based on σ p regularization. The resulting σ p-CASPT2 method is compared to previous …

Publisher Summary This chapter provides a brief overview of the multiconfigurational
approach in quantum chemistry. The method has been developed for studies of problems …

A series of model transition-metal complexes, CrF6, ferrocene, Cr (CO) 6, ferrous porphin,
cobalt corrole, and FeO/FeO–, have been studied using second-order perturbation theory …