Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

Metal–organic frameworks (MOFs) have been frequently used as photocatalysts for the
hydrogen evolution reaction (HER) using sacrificial agents with UV–vis or visible light …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …

The origin and assignment of the complex main and satellite X-ray photoelectron
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …

In this work, we present a computational protocol that is able to predict the experimental
absorption and emission spectral shapes of Eu2+-doped phosphors. The protocol is based …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …

The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …