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

In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

The nuclear–electronic orbital (NEO) framework provides a practical approach for directly
incorporating nuclear quantum effects and non-Born–Oppenheimer effects of specified …

Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …

Conspectus Direct dynamics simulations of chemical reactions typically require the selection
of a method for generating the potential energy surfaces and a method for the dynamical …

The recently developed real-time nuclear–electronic orbital (RT-NEO) approach provides an
elegant framework for treating electrons and selected nuclei, typically protons, quantum …

Nuclear quantum effects such as zero-point energy and hydrogen tunneling play a central
role in many biological and chemical processes. The nuclear-electronic orbital (NEO) …

The incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into
quantum chemistry calculations and molecular dynamics simulations is a longstanding …

The variational quantum eigensolver (VQE) algorithm combined with the unitary coupled
cluster (UCC) ansatz has been developed for the quantum computation of molecular …

The simulation of nuclear quantum effects (NQEs) is crucial for an accurate description of
systems and processes involving light nuclei, such as hydrogen atoms. Within the last years …