In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Having served as a playground for fundamental studies on the physics of d and f electrons
for almost a century, magnetic molecules are now becoming increasingly important for …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

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

The open-shell electronic structure of iron–sulfur clusters presents considerable challenges
to quantum chemistry, with the complex iron–molybdenum cofactor (FeMoco) of nitrogenase …

Transition metal chemistry is a challenging playground for quantum chemical methods
owing to the simultaneous presence of static and dynamic electron correlation effects in …

Multireference electronic structure methods, like the complete active space (CAS) self-
consistent field model, have long been used to characterize chemically interesting …

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

While chemical systems containing hundreds to thousands of electrons remain beyond the
reach of quantum devices, hybrid quantum-classical algorithms present a promising …