Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …

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 …

X-ray absorption near edge structure (XANES) spectroscopy, coupled with ab initio
calculations, has emerged as the state-of-the-art tool for elucidating the metal-ligand …

A new ab initio approach to the calculation of X-ray spectra is demonstrated. It combines a
high-level quantum chemical description of the chemical interactions and local atomic …

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals
to multiplet states | The Journal of Chemical Physics | AIP Publishing Skip to Main Content …

Transition metals in inorganic systems and metalloproteins can occur in different oxidation
states, which makes them ideal redox-active catalysts. To gain a mechanistic understanding …

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 …

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 …