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.
Talk (March 20): Surface Hopping within an Exciton Picture
On March 20, at 2pm (room N1.12), Max Menger will give a seminar talk at the Materials Modelling Seminar about his work of performing photodynamics simulations of multichromohporic systems. The title of his talk will be: Surface Hopping Dynamics Simulations within an Exciton Picture. Please join if you are interested.
Talk: Turning Numbers into Chemical Insight
On March 6, 2018, Felix gave a talk at the Materials Modelling Seminar entitled Computational Photochemistry: Turning Numbers into Chemical Insight. You can find the slides here.
Paper: Benchmarking Excited-State Calculations
A new paper, written by S. A. Mewes as first author, appeared recently in JCTC: Benchmarking Excited-State Calculations Using Exciton Properties. In this work, we evaluated the possibility of benchmarking excited-state methods using a set of exciton analysis methods developed previously.
Move to Loughborough
Felix Plasser joins the Department of Chemistry at Loughborough University on 1 February 2018 to work as Lecturer.