The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …

In this paper we set up a method called overlap decoherence correction (ODC) to take into
account the quantum decoherence effect in a surface hop** framework. While kee** the …

Our picture of reactions on electronically excited states has evolved considerably in recent
years, due to advances in our understanding of points of degeneracy between different …

As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …

We compare the performance of three different multiconfigurational wave function-based
electronic structure methods and two implementations of the spin-restricted ensemble …

Mixed quantum− classical dynamics simulations at the multireference configuration
interaction (MR-CIS) level were performed for 9 H-adenine in order to understand its …

The ground state potential energy surface of the retinal chromophore of visual pigments (eg,
bovine rhodopsin) features a low-lying conical intersection surrounded by regions with …

We study the ultrafast electronic relaxation of the proton transfer compound 2-(2′-
hydroxyphenyl) benzothiazole (HBT) in a joint approach of femtosecond pump–probe …

The usage of time-derivative non-adiabatic coupling terms and partially coupled time-
dependent equations are investigated to accelerate non-adiabatic dynamics simulations at …