IRTG2991 Workshop on "Theoretical Chemistry with a Focus on Electronic Structure"

On January 29th and 30th, 2026, the IRTG 2991 hosted a specialized workshop on “Theoretical Chemistry with a Focus on Electronic Structure” at the University of Würzburg. The event, held in the CNC seminar room and streamed via Zoom to partners at IISER TVM, provided deep insights into modern computational methods and their practical applications in molecular science.

The workshop commenced on Thursday with an introductory lecture by Dr. habil. Merle Röhr, who covered the fundamental aspects of electronic structure theory with a specific emphasis on excited states. This theoretical foundation was furthered by student presentations from Xincheng Miao, Richard Einsele, and Johannes Adelsperger. They showcased the latest software developments within the Röhr and Mitric groups, specifically focusing on fragment-based simulations and Configuration Interaction (CI) methods for large molecular aggregates. These presentations highlighted the cutting-edge toolsets being developed locally to tackle complex supramolecular systems.

The second day focused on a local hands-on tutorial held at the computer pool of the theoretical chemistry building. PhD students from JMU gained practical experience with ORCA, a widely recognized quantum chemistry software package. This session allowed participants to apply theoretical concepts directly to computational workflows.

To ensure long-term benefit for the international research training group, this ORCA tutorial was designed as a full-access workshop. It is intended to be a recurring part of the curriculum, ensuring that visiting PhD students from IISER TVM will also have the opportunity to participate in future sessions. The active involvement of both local and remote members during the discussion rounds underlined the collaborative spirit of the IRTG.