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 …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …

We introduce a hybrid density functional that asymptotically incorporates full Hartree–Fock
exchange, based on the long-range-corrected exchange-hole model of Henderson et al.[J …

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 …

We study the description of charge-transfer excitations in a series of coumarin-based donor-
bridge-acceptor dyes. We show that excellent predictive power for the excitation energies …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

A comprehensive theoretical study on the electronic absorption spectra of a representative
group of organic dyes (L0, D4, D5, C217, and JK2) employed in dye-sensitized solar cell …

The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to
heptacene) are investigated using range-separated methods within time-dependent density …