This review discusses the current state of the art of theoretical descriptions, and
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …

The Born–Oppenheimer treatment leads to the adiabatic framework where the non-adiabatic
terms are the physical entities responsible for the coupling between adiabatic states. The …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

In order to provide a practical framework for the calculation of diabatic (technically
quasidiabatic) states, we generalize the diabatization procedures of Atchity and …

Diabatic representation of coupled potential energy surfaces and their scalar couplings
provides a compact and convenient starting point for dynamics calculations carried out in …

Ab initio modeling of conical intersection wave packet dynamics is crucial for various
photochemical, photophysical, and biological processes. However, adiabatic electronic …

The photophysics of benzaldehyde are analyzed through the lens of TD-DFT adiabatic
excited states and Boys or Edmiston–Ruedenberg localized diabatic states. We predict rate …

A Hamiltonian, H d,(2),“rigorously” diabatic in the vicinity of R x, a point of conical
intersection, is constructed using second-order degenerate perturbation theory. Near an R x …

We present a new analysis of the nonadiabatic coupling terms in the coupled equations for
nuclear motion wave functions when the Born–Oppenheimer (BO) representation is used for …

The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …