Talk: Excited states of transition metal complexes

On Thursday, 20/06, Felix will give a talk at the CECAM workshop on Theoretical and Computational Inorganic Photochemistry in Toulouse. This talk will discuss how excited states in transition metal complexes can be assigned completely automatically without ever looking at an orbital. It is shown how this method can be used for a high-throughput analysis of excited states as well as for benchmarking excited-state computations. Finally, a quick outlook will be given on how correlation effects can be visualised using a newly developed tool for computing conditional electron/hole densities.

You can download the slides here:

Talks: Marseille and Montpellier

This week Felix will give a seminar talks at Marseille and Montpellier entitled”New Tools for Computational Photochemistry: Wavefunction Analysis and Dynamics.” The talk briefly summarises a number of computational methods developed.

Wavefunction analysis methods:

Methods for nonadiabatic dynamics simulations:

You can download the slides here:

Talk: Ionic and covalent states

Tomorrow, Felix will give a talk at the Computational Molecular Science Meeting in Warwick: “Understanding ionic and covalent wavefunction character without valence bond theory”.

The talk presents some new ideas on a long-standing question in computational chemistry, the connection between valence-bond theory and molecular orbital theory. In particular, the talk will be explore how two concepts from valence-bond theory, ionic and covalent wavefunction character, can be reconstructed from general quantum chemistry computations performed in the molecular orbital picture. The talk is based on the following paper in ChemPhotoChem.

You can download the slides here: