Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

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

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

On behalf of the development team, I review the capabilities of the Brilliantly Advanced
General Electronic‐structure Library (BAGEL) program package in this article. BAGEL is a …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hopping and spectrum simulations using the nuclear ensemble …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

We report the development of programs for on-the-fly surface-hopping dynamics simulations
in the gas and condensed phases on the potential energy surfaces computed by multistate …

The resolution‐of‐the‐identity (RI) or density fitting (DF) approximation for the electron
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …

The probability of nonradiative transitions in photochemical dynamics is determined by the
derivative couplings, the couplings between different electronic states through the nuclear …