Goerigk Group in July 2021; from left to right: top row: J. Van Dijk, L. Goerigk, D. Wappett; middle row: A. Najibi, D. Lonsdale, A. Hancock; bottom row: N. Mehta, Z. Zahir, M. Casanova-Páez

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

16 September 2021

Congratulations to Marcos for passing all examinations for his PhD thesis ” Your thesis entitled: Development and Assessment of new Time-Dependent Long-Range Corrected Double-Hybrid Density Functionals for Excited States, has been passed by the examiners.” His accurate TD-DFT methods can be used in ORCA5. Find a list of Marcos publications here. Marcos is the 2nd student to graduate with a PhD from this group. Well done!

9 September 2021

Congratulations to Zahra’s first paper of her PhD in joint authorship with Jett Janetzki, Colette Boskovic and others.
This is a wonderful joint computational-experimental paper that presents an efficient strategy to predict transition temperatures in valence tautomers. The paper was published in Inorganic Chemistry and can be found here.

more news here