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

  • We developed ωB2PLYP and ωB2GPPLYP, the currently most robust time-dependent Density Functional Theory (TD-DFT) methods for organic molecules. You can find the paper here. The follow-up paper on triplet excited states can be found here.
  • 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 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 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.
  • Right picture: INV24: The first test set for inversion barriers available as Open Access.
  • 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

2 September 2020:

Congrats to Asim Najibi on his newest paper in the Journal of Computational Chemistry. The paper presents DFT-D4 variants of the leading (ω)B97M/X class of functionals for energy and geometries. The latter can also be obtained quite accurately with our older DFT-D3 versions from 2018, as we show in this new paper. The article can be found here.


13 August 2020:

Congratulations to Marcos who published his latest contribution to the field of time-dependent range-separated double hybrids for excitation energies in a special issue on 65 Years of Electron Transfer in The Journal of Chemical Physics.

This is the first study that also considers time-dependent PBE-based double hybrids with range-separation for excited states, one of the few that systematically compares the conventional time-dependent DFT scheme with the faster Tamm-Dancoff Approximation for double hybrids, and the first study since 2007 that considers double hybrid performance for technologically relevant triplet excited states. Our previously published ωB2GP-PLYP functional comes out again as one of the most robust an accurate excited-state functionals on the market. Its singlet-state implementation already forms part of ORCA4.2 and our triplet implantation will be part of the next release. The article can be accessed here.

more news here