Publikation: Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

In this article from the Bannwarth group, an algorithm is presented that enables the automated sampling of minimum energy crossing point geometries. These are important in computational investigations of photochemical processes in molecules. With the presented algorithm, which relies on the semiempirical GFN2-xTB method, the sampling can be performed for typical molecular photoswitches within an hour on a regular laptop. This way, the presented approach will contribute to making the simulation of photochemical processes become more routine.

Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods