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 the currently most robust time-dependent Density Functional Theory (TD-DFT) methods for organic molecules; so called long-range corrected double hybrid with long-range correction (range-separation). You can find the paper here. Preceding developments, namely the first range-separated double hybrids for excited states, were published  here with a follow-up paper on triplet excited states published here. A study confirming that range separation is needed for charge-transfer excitations even when using double hybrids can be found here. All our methods are available for free in ORCA5.
  • 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. A similar account on TD-DFT for excited states written for non-expert users can be accessed for free here.
  • Dr Lars Goerigk won a 2020 Rennie Memorial Medal, the highest national early-career prize awarded by the Royal Australian Chemical Institute. For other RACI 2020 awardees, click 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:

  • Top left picture: GMTKN55: a database for general main-group thermochemistry, kinetics and noncovoalent interactions. Find the open-access First GMTKN55 paper here. Second and third GMTKN55 papers are here and here. Tips for students and new DFT users with a GMTKN55-based comment on popular approaches can be found here. Our current recommendations for DFT (as of 2 September 2020) can be found here. Access the GMTKN55 website here.
  • Top right picture: INV24: The first test set for inversion barriers available as Open Access.
  • Bottom picture: CHAL336: The most comprehensive test set for chalcogen-bonding interactions can be found here.
  • 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

26 November 2022:

Congratulations to Zahra (co-supervised with Prof. Colette Boskovic) for winning the prize for the best talk at the RACI VIC Inorganic Chemistry postgraduate symposium.

25 November 2022:

Dr Lars Goerigk is Co-Chief Investigator with Drs Sebastian Furness (University of Queensland, lead investigator) and Chris Ritchie (Monash University) on a successful 2023 Discovery Project funded for four years by the Australian Research Council. International partner investigators are Prof. Robert Prosser (University of Toronto) and Asst. Prof. Stpehane Aloise (University of Lille). Read the summary of this highly interdisciplinary project below:

Proteins perform almost every task that enables the amazing complexity of cellular and whole organism physiology. These molecular machines perform this incredible array of tasks due to their ability to dynamically change shape. For the vast majority of these machines, we can only view a snapshot of the possible shapes they can adopt and can’t monitor how they change from one shape to another, which is critical for their functioning. This project aims to develop and apply a completely new method to visualise dynamic changes in protein shape which is not possible with current techniques. This will allow us to provide a new description and understanding of the function of proteins, which is fundamental to all biology.

21 November 2022:

Dr Lars Goerigk has been awarded the 2022 Dean’s Award for Excellence in Research (Mid-Career) by the Faculty of Science, The University of Melbourne, for his developments in the area of time-dependent Density Functional Theory.



more news here