The Goerigk group in November 2018.

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

  • 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 Density Functional Theory (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: A test set for inversion barriers available as Open Access.

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


Latest News

1 August 2019: Congratulations to Dale Lonsdale for winning one of the poster awards at last week’s DFT2019 in Alicante, Spain. The biennial DFT conferences attract world leaders in the field and as such it is wonderful to see that Dale’s work has made such an impact.

18 July 2019: Congratulations to Domi for publishing her first paper. Domi carefully analysed the quality of geometries and high-level, wave-function procedures for the description of enzymatically catalysed reactions. The paper concludes with recommendations on how to best treat such reactions with both high-level and density functional theory methods. It got published in The Journal of Physical Chemistry A and will form part of the Leo Radom Festschrift to celebrate his upcoming 75th birthday. The paper can be accessed here.

13 July 2019: Congratulations to Marcos who published his first-first author paper together with our former research student Michael Dardis. In Marcos’ paper we present two new time-dependent density functional theory (TD-DFT) approaches that surpass others in accuracy and robustness and that can be used both for short- and long-range excitations, with the latter being particularly important for the application to new energy materials. The methods will soon be available for free in the upcoming ORCA 4.2 release and the paper got published in the Journal of Chemical Theory and Computation; it can be accessed here.

See more news here