The Goerigk group in December 2019.

Welcome to the Goerigk Research Group website. We are part of the Melbourne Centre for Theoretical and Computational Chemistry at the School of Chemistry, The University of Melbourne, Australia. Our research revolves around the exciting field of Quantum Chemistry, which is the description of electrons in chemical systems by evoking the laws of Quantum Mechanics. Our interests comprise both the development of new quantum-chemical methods, as well as applications to Organic-, Inorganic-, Physico- or Biochemical problems. We have established a range of national and international collaborations with experimental and other theoretical groups, and our research is supported by various local, national and international funding schemes. Please feel free to explore our website through the links provided in the right-hand sidebar (or at the bottom of the page, depending on your device).


Research Highlights

  • We developed ωB2PLYP and ωB2GPPLYP, the currently most robust time-dependent Density Functional Theory (TD-DFT) methods for organic molecules. You can find the paper here. The preprint for a follow-up paper can be found here, while it is still under review.
  • Read our new account on DFT applications specifically written for non-expert users and people new in the field. It can be accessed for free here.
  • Watch Dr Lars Goerigk talk about our research and his 2019 Le Fèvre Medal awarded by the Australian Academy of Science for his contributions to the field of DFT. To see the citations for all 20 of the Academy of Science’s 2019 Honorific Awards, click here.

  • A selection of our most recent DFT benchmarking contributions for methods users and developers:


  • Left picture: GMTKN55: a database for general main-group thermochemistry, kinetics and noncovoalent interactions. Find the open-access First GMTKN55 paper here. Second GMTKN55 here. Our current recommendations for DFT here. Access the GMTKN55 website here.
  • Right picture: INV24: The first test set for inversion barriers available as Open Access.
  • We also published guidelines for generating accurate reference data for models representing enzymatically catalyzed reactions incl. a benchmark set and DFT recommendations. The relevant papers are here and here.

See more on our research here. Our publications are listed here.


Latest News

30 June 2020:

As a follow up to last year’s popular trip to the ground-state DFT zoo, we now take non-expert users on a trip to the TD-DFT zoo for excited-state problems. Our account is also the first comprehensive review of time-dependent double-hybrid DFT, a field to which we have contributed over the past years, incl. our last year’s publication of the currently most accurate TD-DFT methods for organic molecules. Our account can be accessed for free here.

more news here