During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

This review provides an overview of the different methods and computer codes that are used
to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the …

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

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …

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 …

The valence-excited states of ferric and ferrous hexacyanide ions in aqueous solution were
mapped by resonant inelastic X-ray scattering (RIXS) at the Fe L2, 3 and NK edges. Probing …

Chlorine K-edge X-ray absorption near edge structure (XANES) in actinideIV
hexachlorides,[AnCl6] 2−(An= Th–Pu), is calculated with relativistic multiconfiguration …

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 …

Relativistic multireference ab initio wave function calculations within the restricted active
space (RAS) framework were performed to calculate metal and ligand X-ray absorption …

Electronically excited states play important roles in many chemical reactions and
spectroscopic techniques. In quantum chemistry, a common technique to solve excited …