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

13 March 2018:

Nisha Mehta has been awarded two prizes at the 2019 RSC Twitter Poster Conference.

The Royal Society of Chemistry awarded Nisha the best-poster prize in the Physical Chemistry category and the Royal Australian Institute of Chemistry awarded her the prize for the Australian audience favourite.

The 2019 RSC Twitter Poster Conference took place on 5 March 2019. In its fifth year, the #RSCPoster Conference was the largest to date, and drew the attention of more than 2 million people world wide. With over 500 registered poster delegates and over 3100 contributors, this conference is an efficient and unique way to engage both with other scientists and the general public with research.

Read the RSC Publishing Blog and see the winning posters.

See more news here