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:

Release of TheoDORE 2.0 (beta)

Version 2.0 of the TheoDORE wavefunction analysis package has been released, download below. The two main features of TheoDORE 2.0 are the computation of conditional electron densities and compatibility with python3.

Conditional electron densities can be used for the visualisation of excited-state electron correlation, see ChemPhotoChem (2019). Below, the application of this method to a PPV oligomer is shown. Here, the probe hole (red) is always fixed on the terminal phenyl ring and the different shapes for the conditional electron density (blue) for the first six excited states is observed. One can see that for the different states the electron is either repelled, attracted or unaffected by the hole.

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Talk at QBIC IV in Bath

On 5 September, Felix Plasser will give a talk entitled “Transition Metal Complex Excited States: Turning Numbers into Chemical Insight” at the Quantum-Bio-Inorganic Chemistry Conference IV in Bath. The talk will discuss the automatic assignment of excited-state character for transition metal complexes and present some recent results about using conditional electron densities for visualising excited-state correlation effects.

You can download the slides here:

Talk at EuCheMS in Liverpool

On 29 August, Felix Plasser will give a talk entitled “Analysis of Excited-State Computations: Turning Numbers into Chemical Insight” at the 7th EuCheMS Chemistry Congress in Liverpool. The talk will present an automatic analysis of thousands of excited states in the case of interacting DNA nucleobases and introduce a method for analysing electron correlation effects in real space, exemplified in the case of a conjugated polymer.

You can download the slides here:

Paper: Analysis of Transition Metal Complex Excited States

Doing computations on transition metal complexes can be very challenging. The problem is not only to find the correct computational method. But once the computation is finished, it is often difficult to even describe the results. The reason is that in the case of transition metal complexes there are many different possible types of state characters, a high density of states, and the orbitals are often not well resolved. Additional complications come into play due to spin-orbit coupling. For these reasons, we decided to  take a close look at how one could make the analysis of excited states in transition metal complexes easier.

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