This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

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

We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …

The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Conspectus The availability of new light sources combined with the realization of the unique
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …

In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

In this perspective, we present an overview of recent progress on Time-Dependent Density
Functional Theory (TD-DFT) with a specific focus on its accuracy and on models able to take …

The band shapes corresponding to both the absorption and emission spectra of a set of 20
representative conjugated molecules, including recently synthesized structures, have been …