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

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

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 …

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

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 diradical benzyne isomers are excellent prototypes for evaluating the ability of an
electronic structure method to describe static and dynamic correlation. The benzyne isomers …

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 …

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

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

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