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

  • 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

8 January 2020:

Dr Lars Goerigk contributed to a collaborative article led by the Ngyuen and Janssens groups at KU Leuven, Belgium. The article published in The Journal of Physical Chemistry C is a joint computational-experimental exploration of the structural and magnetic properties of cationic chromium-manganese bimetallic oxide clusters, compounds that have potential in materials science applications. The article can be accessed here. This constitutes the first publication of our group in 2020.

9 December 2019:

Welcome to Haoxin Li, who joins our group for the next 6 weeks as a summer research student.

3 December 2019:

We are very proud of PhD student Nisha Mehta who is a 2019 recipient of the Indian National Award for the Empowerment of Persons with Disabilities in the category “Role Model”, one of India’s Presidential honours. Congratulations, Nisha, on this incredible achievement.


more news here