Tomorrow Felix will give a talk at the New Horizons in Materials Modelling 2020 taking place in York. Title: A toolbox for analysing structure-property relationships in functional molecules interacting with light.
You can download the slides here:
Wavefunction analysis
Talk: Beyond the MO picture
Tomorrow, Felix will give a talk at the Zernike Institute for Advanced Materials, Groningen. The talk is entitled: Understanding electronic excitation energies within and beyond the molecular orbital picture. It discusses how we can understand excited-state energies beyond simply looking at orbitals and their energies.
You can download the talk here:
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:
Talk: Analysis of Excited-State Computations
On 3 June 2018, Felix Plasser gave a talk entitled “Analysis of Excited-State Computations: Turning Numbers into Chemical Insight” at the Midlands Computational Chemistry Meeting 2018 at Nottingham Trent University. You can download the slides here:
Talk: The WFA module in MOLCAS
On 4 April, 2018, Felix Plasser gave a talk at the 6th Molcas developers’ workshop in Leuven: “The WFA module in MOLCAS: Turning numbers into chemical insight” (download pdf). The talk discusses the new wave function analysis (WFA) module in OpenMolcas. It presents some illustrative applications and subsequently presents more technical aspects: installation, execution, and post processing.
Release of TheoDORE 1.7
Version 1.7 of the excited state wavefunction analysis package TheoDORE has been released (download here or at the bottom of this page). TheoDORE 1.7 features an interface to ORBKIT, which provides extended plotting capabilities for transition densities, electron/hole densities, and orbitals.
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.