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 …

In the past two decades, the combined density functional theory and multireference
configuration interaction (DFT/MRCI) method has developed from a powerful approach for …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

Strong electron correlation plays an important role in transition-metal and heavy-metal
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …

Recent experimental and theoretical studies have shown several new organic molecules
that violate Hund's rule and have the first singlet excited state lower in energy than the first …

Kohn-Sham density functional theory with the available exchange–correlation functionals is
less accurate for strongly correlated systems, which require a multiconfigurational …

The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …

The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the
complete active space self-consistent field (CASSCF) and multi-state second-order …

Tailored coupled cluster theory represents a computationally inexpensive way to describe
static and dynamical electron correlation effects. In this work, we scrutinize the performance …

The combination of density functional theory and multireference configuration interaction
(DFT/MRCI) is a well-established semi-empirical method suitable for computing spectral …