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 …

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 theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in
electronic structure theory. The ability to better model and understand L-edge spectra is of …

Molybdenum disulfides (MoS 2) are presently attracting immense research interest as high
gravimetric capacity anode materials in next-generation electrochemical batteries. However …

The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …

Lanthanide rare-earth metals are ubiquitous in modern technologies,,,–, but we know little
about chemistry of the 61st element, promethium (Pm), a lanthanide that is highly radioactive …

We report the development and benchmark of multireference algebraic diagrammatic
construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption …

X‐ray spectroscopy is one of the most powerful tools to access structure and properties of
matter in different states of aggregation as it allows to trace atomic and molecular energy …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

Herein, we study the electronic structure, energies, and vibronic structure of optical dd
transitions of Cr3+ ions doped in beryl (Be3Si6Al2O18: Cr3+, emerald). A computational …