High-Quality Scientific Data Resources - When TD-DFT Fails: BenchmarkSet1500, a Multireference Excited-State Dataset for Organic Semiconductor Discovery - PSDI Webinar

The Physical Sciences Data Infrastructure (PSDI) aims to accelerate research in the physical sciences by providing a data infrastructure that brings together and builds upon the various data systems researchers currently use. Our webinar series provide updates on our exploratory pathfinder work, and on relevant tools and technologies that have been developed by members of our community.

PSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025, introduce them to a broader community, and foster engagement with relevant user groups. 

This record contains a more detailed version of the presentation that was presented at the session "High-Quality Scientific Data Resources" - "When TD-DFT Fails: BenchmarkSet1500, a Multireference Excited-State Dataset for Organic Semiconductor Discovery" on 21st May 2026. 

Malin Zollner (University of Strathclyde) introduced the BenchmarkSet1500 dataset, highlighting regimes in which TD-DFT fails to accurately describe excited states. She further demonstrated how multireference electronic structure methods provide more reliable predictions of excited-state properties, enabling improved discovery of organic semiconductors.