Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

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 …

We simulate X-ray absorption spectra at elemental K-edges using time-dependent density
functional theory (TDDFT) in both its conventional linear-response implementation and its …

The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …

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 …

The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent
density functional theories (R-TD-DFT) for spinor excited states of molecular systems …

The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO)
relativistic effects to be taken into account, particularly near L-and M-edges where the SO …

X-ray absorption spectroscopy (XAS) is a powerful tool that can provide physical insights
into element-specific chemical processes and reactivities. Although relativistic time …

Electronic properties and absorption spectra are the grounds to investigate molecular
electronic states and their interactions with the environment. Modeling and computations are …

In this work, two approaches for simulating X‐ray absorption (XA) spectra with the complete
active space self‐consistent field (CASSCF) linear response (LR) method are introduced …