Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Surface hopping dynamics methods using the coupled cluster to approximated second order
(CC2), the algebraic diagrammatic construction scheme to second order (ADC (2)), and the …

In this work, two different classes of polyaromatic hydrocarbon (PAH) systems have been
investigated in order to characterize the amount of polyradical character and to localize the …

The state-specific multireference coupled-cluster (SS-MRCC) ansatz developed by
Mukherjee and co-workers [J. Chem. Phys. 110, 6171 (1999)] has been implemented by …

We present an open-source MLatom@ XACS software ecosystem for on-the-fly surface
hopping nonadiabatic dynamics based on the Landau–Zener–Belyaev–Lebedev algorithm …

The machine learning of potential energy surfaces (PESs) has undergone rapid progress in
recent years. The vast majority of this work, however, has been focused on the learning of …

Three-state conical intersections have been located and characterized for cytosine and its
analog 5-methyl-2-pyrimidinone using multireference configuration-interaction ab initio …

The problem of the double bond flipping interconversion of the two equivalent ground state
structures of cyclobutadiene (CBD) is addressed at the multireference average-quadratic …

The high accuracy ab initio adiabatic potential energy surfaces (PESs) of the ground
electronic state of the water molecule, determined originally by Polyansky et al [Science 299 …

Full-dimensional, three-state, surface hopping calculations of the photodissociation
dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for …