Ethan Alguire

TL;DR: A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided in this paper, covering approximately the last seven years, including developments in density functional theory and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces.

TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.

TL;DR: A highly efficient augmented surface hopping algorithm that can be used for large simulations (with many nuclei and many electronic states) and includes the effects of decoherence without parametrization is proposed and implemented.

TL;DR: A correction, based on perturbative electron-translation factors, for including electronic momentum and eliminating spurious components of the derivative couplings that break translational symmetry is constructed and can be applied to any level of electronic structure theory.

TL;DR: Recent developments in electronic structure theory as directly applicable for modeling photoexcited systems are reviewed, including advances in localized diabatization, which is one approach for generating adiabatic-to-diabatic (ATD) transformations.