Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …

Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …

HF-DFT, the practice of evaluating approximate density functionals on Hartree–Fock
densities, has long been used in testing density functional approximations. Density …

The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in
improving semilocal DFT calculations in a wide variety of chemical problems. This paper …

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

We argue that any general mathematical measure of density error, no matter how
reasonable, is too arbitrary to be of universal use. However, the energy functional itself …

In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …

We present a general framework for the development of data-driven many-body (MB)
potential energy functions (MB-QM PEFs) that represent the interactions between small …

In this work, a detailed study of spin-state splittings in three spin crossover model
compounds with DLPNO-CCSD (T) is presented. The performance in comparison to …