Oral Presentation Royal Australian Chemical Institute National Congress 2026

Time-dependent range-separated double-hybrids with spin scaling for difficult excited-state problems (136483)

Lars Goerigk 1
  1. The University of Melbourne, The University Of Melbourne, VIC, Australia

The importance of Time-Dependent Density Functional Theory (TD-DFT) modelling of excited-state related problems is well-known. Indeed, TD-DFT has become the workhorse in the computational chemistry community and is often applied in a black-box fashion. However, there remains a large communication gap between TD-DFT developers and users, which has resulted in various misconceptions and the regular application of outdated procedures. In this presentation, I will address some of these misconceptions and provide insights for the treatment of electronic excited states. I will briefly present our latest TD-DFT approaches for electronic excitation energies, which are some of the currently most robust, as they provide a balanced description between local-valence and long-range (Rydberg, charge transfer) excitations.(1) Examples include singlet-triplet gaps,(1) open-shell systems,(2) noncovalent interactions in excited states,(3-6) and the first-reported robust TD-DFT treatment of absorption in the important class of BODIPY dyes,(7) which are difficult to treat with standard TD- DFT methods. All discussed methods are freely available to academics, and users have therefore easy access to tools that allow them to modernise their computational strategies.

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