Despite the profound impact of Computational Chemistry (CC) on chemical research and understanding, it plays a negligible role in high school chemistry curricula. Integrating CC into high school educa...

In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

Online congress discussing state of the art computational chemistry

Modern computational chemistry methods are a useful tool for modeling many chemical systems, but they are challenged by multireference species (e.g., transition metals). A variety of diagnostics have been formulated to identify such cases. They are typically developed by analyzing multireference characters of small molecules, and many provide an average picture of the entire system. We caution the use of such diagnostics for large systems because large systems may include parts with varying degrees of multireference characters. Specifically, a small but highly multireference component may yield a large error in absolute terms, which may be masked in an average value over the entire molecule. As the calculation of molecular relative energies often concerns errors in absolute terms, such a false sense of safety may be detrimental. A prospective means to tackle this challenge is to use fractional occupation density to identify potentially problematic components in a system and then examine this moiety with higher-level computations on appropriately constructed smaller models.