Hans Lischka

TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.

TL;DR: The N ewton -X program package as mentioned in this paper is based on Tully's surface hopping approach and can be used to perform both adiabatic and nonadiabatic simulations.

TL;DR: In this article, the authors reported the development of several new computational approaches within the framework of multi-reference molecular electronic structure methodology and their implementation in the COLUMBUS program system, including the calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the context of linear response theory, spin-orbit CI for molecules containing heavy atoms and a massively parallel code for the computation of the one-and two-particle density metrics.

TL;DR: Newton‐X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self‐consistent field, time‐dependent density functional theory, and other methods.