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 find the new paper describing the OpenMolcas package in JCTC – OpenMolcas: From source code to insight. OpenMolcas represents the open-source release of the previously commercially distributed Molcas package. Use OpenMolcas to gain access to powerful multireference methods for free and to have full control if you need to modify the source.
An update of the WFA module has been posted to OpenMolcas. This update integrates the fragment-based analysis that was previously only available via the TheoDORE code. In particular, it allows the automatic analysis of excited-state character in transition metal complexes [1, 2] with just a few added lines in the input file to OpenMolcas. This functionality is described here.
Thank you to Feng Chen from Loughborough University’s Research Software Engineering program for implementing the new code.
Our new paper Effect of Symmetric and Asymmetric Substitution on the Optoelectronic Properties of 9,10-Dicyanoanthracene, written in collaboration with colleagues from Imperial College London, TU Vienna, University of Geneva, and the Polish Academy of Sciences just appeared in the new RSC journal Molecular Systems Design & Engineering. The paper illustrates design principles relevant for strong two-photon absorbers. The best two-photon absorption is obtained by using a symmetric D-A-D arrangement with sufficiently strong donors.
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.
To have a well-defined reference, we used our new implementation of vibronic coupling models for surface hopping, which allows us to have a one-to-one comparison with accurate quantum dynamics computed at the MCTDH level of theory. As model system, we used a rhenium complex and studied its ultrafast intersystem crossing dynamics from the singlet to the triplet manifold following previous studies by our collaborators in Strasbourg [JCTC (2017), PCCP (2018)].