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Recent developments in TURBOMOLE

Franzke, Yannick J. 1; Sharma, Manas; Bhasin, Priyanshi; Bruder, Florian 2; Huniar, Uwe; Komonvasee, Poramas; Krstić, Marjan 3; Nejad, Arman; Pausch, Amber ORCID iD icon 4; Sorathia, Kesha; Sülzner, Niklas; Tiska, Ömer Faruk Can; Zhu, Andrew; Zielke, Roman 5; Hättig, Christof ; Holzer, Christof 5; Sierka, Marek ; Tew, David P. ; Weigend, Florian 5
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für QuantenMaterialien und Technologien (IQMT), Karlsruher Institut für Technologie (KIT)
3 Institut für Theoretische Festkörperphysik (TFP), Karlsruher Institut für Technologie (KIT)
4 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)
5 Karlsruher Institut für Technologie (KIT)

Abstract:

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.


Verlagsausgabe §
DOI: 10.5445/IR/1000198972
Veröffentlicht am 10.11.2026
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Institut für QuantenMaterialien und Technologien (IQMT)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 28.10.2026
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690
KITopen-ID: 1000198972
Erschienen in The Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 165
Heft 16
Seiten Art.-Nr.: 162503
Nachgewiesen in Scopus
Web of Science
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