The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Kohn–Sham density functional theory is in principle an exact formulation of quantum
mechanical electronic structure theory, but in practice we have to rely on approximate …

Syngas, an extremely important chemical feedstock composed of carbon monoxide and
hydrogen, can be generated through methane (CH4) dry reforming with CO2. However …

A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use
with the resolution of the identity (RI) approximation, starting from a given orbital basis set …

Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the
elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the …

Large anisotropic exchange in 5 d and 4 d oxides and halides open the door to new types of
magnetic ground states and excitations, inconceivable a decade ago. A prominent case is …

Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …