Recent developments in TURBOMOLE
TURBOMOLE is a general-purpose quantum-chemical and materials science program suite for large-scale and high-throughput simulations of molecules and periodic systems of arbitrary dimensionality. The primary focus is on robust and highly efficient methods from first principles. Applications range from the interpretation or even prediction of various spectroscopic results to the elucidation of catalytic or reaction mechanisms. In this review, we summarize the latest developments between 2020 and 2026, consisting of substantial advances in density functional theory and coupled-cluster methods of ground and excited states, relativistic approaches for magnetic properties, and embedding or multiscale frameworks. In addition, the introduction of a new complete active space and configuration interaction module extends the capabilities of the program suite to multireference systems with strong static correlation. Finally, the user-friendliness was greatly improved with TURBOMOLE version 8.0 (2025) by new input formats and default settings making simulations easily possible for expert and non-expert users with a diverse chemical, physical, materials science, or biochemical education and training.
Authors
- Uwe Huniar (ORCID: https://orcid.org/0000-0003-4471-7321)
- Christof Holzer (ORCID: https://orcid.org/0000-0001-8234-260X)
- Florian Bruder (ORCID: https://orcid.org/0009-0008-8368-081X)
- Arman Nejad (ORCID: https://orcid.org/0000-0001-7241-186X)
- Christof Hättig (ORCID: https://orcid.org/0000-0002-5752-2710)
- Florian Weigend (ORCID: https://orcid.org/0000-0001-5060-1689)
- Manas Sharma (ORCID: https://orcid.org/0000-0002-5346-6280)
- Andrew X. Zhu (ORCID: https://orcid.org/0000-0001-7495-1528)
- Niklas Sülzner (ORCID: https://orcid.org/0000-0002-8734-5807)
- Kesha Sorathia (ORCID: https://orcid.org/0000-0001-5404-9721)
- Priyanshi Bhasin (ORCID: https://orcid.org/0009-0008-3776-8722)
- David P. Tew (ORCID: https://orcid.org/0000-0002-3220-4177)
- Marek Sierka (ORCID: https://orcid.org/0000-0001-8153-3682)
- Marjan Krstić (ORCID: https://orcid.org/0000-0002-9484-3396)
- Ansgar Pausch (ORCID: https://orcid.org/0000-0003-1895-2037)
- Yannick J. Franzke (ORCID: https://orcid.org/0000-0002-8344-113X)
- Roman Zielke (ORCID: https://orcid.org/0009-0009-7773-3345)
- Ömer Faruk Can Tiska (ORCID: https://orcid.org/0009-0001-5879-4419)
- Poramas Komonvasee (ORCID: https://orcid.org/0009-0009-2298-4120)
Institutions
- Karlsruhe Institute of Technology (DE)
- University of Münster (DE)
- University of Oxford (GB)
- Dassault Systèmes (Germany) (DE)
- Institute of Nanotechnology (GB)
- Indian Institute of Science Bangalore (IN)
- Friedrich Schiller University Jena (DE)
- Ruhr University Bochum (DE)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2026-10-28
- DOI
- https://doi.org/10.1063/5.0351594
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00