TURBOMOLE: Today and Tomorrow

Yannick J. Franzke; Christof Holzer; Josefine H. Andersen; Tomislav Begušić; Florian Bruder; Sonia Coriani; Fabio Della Sala; Eduardo Fabiano; Daniil A. Fedotov; Susanne Fürst; Sebastian Gillhuber; Robin Grotjahn; Martin Kaupp; Max Kehry; Marjan Krstić; Fabian Mack; Sourav Majumdar; Brian D. Nguyen; Shane M. Parker; Fabian Pauly; Ansgar Pausch; Eva Perlt; Gabriel S. Phun; Ahmadreza Rajabi; Dmitrij Rappoport; Bibek Samal; Tim Schrader; Manas Sharma; Enrico Tapavicza; Robert S. Treß; Vamsee Voora; Artur Wodyński; Jason M. Yu; Benedikt Zerulla; Filipp Furche; Christof Hättig; Marek Sierka; David P. Tew; Florian Weigend

doi:10.1021/acs.jctc.3c00347

TURBOMOLE: Today and Tomorrow

Yannick J. Franzke
, Christof Holzer
, Josefine H. Andersen
, Tomislav Begušić
, Florian Bruder
, Sonia Coriani
, Fabio Della Sala
, Eduardo Fabiano
, Daniil A. Fedotov
, Susanne Fürst
, Sebastian Gillhuber
, Robin Grotjahn
, Martin Kaupp
, Max Kehry
, Marjan Krstić
, Fabian Mack
, Sourav Majumdar
, Brian D. Nguyen
, Shane M. Parker
, Fabian Pauly

Ansgar Pausch, Eva Perlt, Gabriel S. Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S. Treß, Vamsee Voora, Artur Wodyński, Jason M. Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P. Tew, Florian Weigend

Research output: Contribution to Journal › Review article › Academic › peer-review

Abstract

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light-matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE’s functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree-Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties.

Original language	English
Pages (from-to)	6859-6890
Number of pages	32
Journal	JCTC - Journal of chemical theory and computation
Volume	19
Issue number	20
Early online date	29 Jun 2023
DOIs	https://doi.org/10.1021/acs.jctc.3c00347
Publication status	Published - 24 Oct 2023
Externally published	Yes

Funding

All past and present developers’ contributions to the TURBOMOLE project are gratefully acknowledged. A list of TURBOMOLE contributors is available on the TURBOMOLE website.(91) Y. J. Franzke was supported by fellowships from Fonds der Chemischen Industrie (FCI, German Chemical Industry Fonds), Deutscher Akademischer Austauschdienst (DAAD, German Academic Exchange Service), and TURBOMOLE GmbH. C. Holzer and M. Krstić gratefully acknowledge funding by Volkswagen Stiftung. T. Begušić and E. Tapavicza acknowledge scientific support from J. Vaníček in the development and application of the TGA method. F. Della Sala acknowledges the financial support from ICSC-Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing, funded by European Union-NextGenerationEU-PNRR. D. A. Fedotov and S. Coriani acknowledge support from the European Unions Horizon 2020 research and innovation program under the Marie Skłodowska-Curie European Training Network COSINE (grant agreement no. 765739). J. H. Andersen and S. Coriani acknowledge financial support from the Independent Research Fund Denmark-DFF-FNU RP2 (grant no. 7014-00258B). S. Gillhuber is supported by a fellowship from Fonds der Chemischen Industrie (FCI no. 110160). R. Grotjahn acknowledges support via a Walter-Benjamin postdoctoral fellowship funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), no. 501114520. C. Hättig acknowledges support by the Deutsche Forschungsgemeneinschaft (DFG) via project Ha 2588/10-1. The Kaupp group has been supported by the Deutsche Forschungsgemeinschaft (DFG) via projects KA1187/14-1 and KA1187/14-2. M. Kehry acknowledges financial support by the DFG through the Transregional CRC 88 “Cooperative Effects in Homo- and Heterometallic Complexes” (project C1). F. Mack acknowledges support from TURBOMOLE GmbH and from the DFG through the CRC 1176 (Project Q5). The material in section 3.8 and parts of the material in section 3.12 is based upon work supported by the US National Science Foundation under CHE-2102568. The material in section 3.2 and in section 3.10 is based upon work supported by the US Department of Energy, Office of Basic Energy Sciences, under award number DE-SC0018352. A. Pausch was supported by a fellowship from Fonds der Chemischen Industrie and Studienstiftung des deutschen Volkes (German Academic Scholarship Foundation). E. Perlt and T. Schrader acknowledge support from the Carl Zeiss Foundation within the CZS Breakthroughs Program. M. Sierka and M. Sharma gratefully acknowledge financial support from Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) within the CRC 1375 NOA, project A4, and from the Carl Zeiss Foundation within the CZS Breakthroughs Program. B. Samal and V. K. Voora were supported by the Department of Atomic Energy, Government of India, under project no. RTI2001. F. Weigend acknowledges support from the DFG through the Collaborative Research Centre (CRC) 1573 (Project Q). J.M. Yu acknowledges support from the US National Science Foundation under Grant DGE-1839285. B. Zerulla acknowledges support by the KIT through the “Virtual Materials Design” (VIRTMAT) project. All past and present developers’ contributions to the TURBOMOLE project are gratefully acknowledged. A list of TURBOMOLE contributors is available on the TURBOMOLE website. Y. J. Franzke was supported by fellowships from Fonds der Chemischen Industrie (FCI, German Chemical Industry Fonds), Deutscher Akademischer Austauschdienst (DAAD, German Academic Exchange Service), and TURBOMOLE GmbH. C. Holzer and M. Krstić gratefully acknowledge funding by Volkswagen Stiftung. T. Begušić and E. Tapavicza acknowledge scientific support from J. Vaníček in the development and application of the TGA method. F. Della Sala acknowledges the financial support from ICSC–Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing, funded by European Union–NextGenerationEU–PNRR. D. A. Fedotov and S. Coriani acknowledge support from the European Unions Horizon 2020 research and innovation program under the Marie Skłodowska-Curie European Training Network COSINE (grant agreement no. 765739). J. H. Andersen and S. Coriani acknowledge financial support from the Independent Research Fund Denmark-DFF-FNU RP2 (grant no. 7014-00258B). S. Gillhuber is supported by a fellowship from Fonds der Chemischen Industrie (FCI no. 110160). R. Grotjahn acknowledges support via a Walter-Benjamin postdoctoral fellowship funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), no. 501114520. C. Hättig acknowledges support by the Deutsche Forschungsgemeneinschaft (DFG) via project Ha 2588/10-1. The Kaupp group has been supported by the Deutsche Forschungsgemeinschaft (DFG) via projects KA1187/14-1 and KA1187/14-2. M. Kehry acknowledges financial support by the DFG through the Transregional CRC 88 “Cooperative Effects in Homo- and Heterometallic Complexes” (project C1). F. Mack acknowledges support from TURBOMOLE GmbH and from the DFG through the CRC 1176 (Project Q5). The material in section 3.8 and parts of the material in section 3.12 is based upon work supported by the US National Science Foundation under CHE-2102568. The material in section 3.2 and in section 3.10 is based upon work supported by the US Department of Energy, Office of Basic Energy Sciences, under award number DE-SC0018352. A. Pausch was supported by a fellowship from Fonds der Chemischen Industrie and Studienstiftung des deutschen Volkes (German Academic Scholarship Foundation). E. Perlt and T. Schrader acknowledge support from the Carl Zeiss Foundation within the CZS Breakthroughs Program. M. Sierka and M. Sharma gratefully acknowledge financial support from Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) within the CRC 1375 NOA, project A4, and from the Carl Zeiss Foundation within the CZS Breakthroughs Program. B. Samal and V. K. Voora were supported by the Department of Atomic Energy, Government of India, under project no. RTI2001. F. Weigend acknowledges support from the DFG through the Collaborative Research Centre (CRC) 1573 (Project Q). J.M. Yu acknowledges support from the US National Science Foundation under Grant DGE-1839285. B. Zerulla acknowledges support by the KIT through the “Virtual Materials Design” (VIRTMAT) project.

Funders	Funder number
German Academic Scholarship Foundation
ICSC-Centro Nazionale di Ricerca
Deutscher Akademischer Austauschdienst France
German Chemical Industry Fonds
European Union-NextGenerationEU-PNRR
Verband der Chemischen Industrie
Deutscher Akademischer Austauschdienst
Carl-Zeiss-Stiftung
TURBOMOLE
Karlsruhe Institute of Technology
European Commission
Volkswagen Foundation
U.S. Department of Energy
ICSC
Studienstiftung des Deutschen Volkes
Centro Nazionale di Ricerca
Horizon 2020
Collaborative Research Centre (CRC) 1573	DGE-1839285
Independent Research Fund Denmark-DFF-FNU RP2	7014-00258B, 110160
Department of Atomic Energy, Government of India	RTI2001
National Science Foundation	CHE-2102568, 2102568, 1839285
Basic Energy Sciences	DE-SC0018352
Horizon 2020 Framework Programme	765739
Deutsche Forschungsgemeinschaft	CRC 1176, 501114520, Ha 2588/10-1, KA1187/14-1, KA1187/14-2

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10.1021/acs.jctc.3c00347

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Franzke, Y. J., Holzer, C., Andersen, J. H., Begušić, T., Bruder, F., Coriani, S., Della Sala, F., Fabiano, E., Fedotov, D. A., Fürst, S., Gillhuber, S., Grotjahn, R., Kaupp, M., Kehry, M., Krstić, M., Mack, F., Majumdar, S., Nguyen, B. D., Parker, S. M., ... Weigend, F. (2023). TURBOMOLE: Today and Tomorrow. JCTC - Journal of chemical theory and computation, 19(20), 6859-6890. https://doi.org/10.1021/acs.jctc.3c00347

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abstract = "TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light-matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE{\textquoteright}s functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree-Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties.",

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Franzke, YJ, Holzer, C, Andersen, JH, Begušić, T, Bruder, F, Coriani, S, Della Sala, F, Fabiano, E, Fedotov, DA, Fürst, S, Gillhuber, S, Grotjahn, R, Kaupp, M, Kehry, M, Krstić, M, Mack, F, Majumdar, S, Nguyen, BD, Parker, SM, Pauly, F, Pausch, A, Perlt, E, Phun, GS, Rajabi, A, Rappoport, D, Samal, B, Schrader, T, Sharma, M, Tapavicza, E, Treß, RS, Voora, V, Wodyński, A, Yu, JM, Zerulla, B, Furche, F, Hättig, C, Sierka, M, Tew, DP & Weigend, F 2023, 'TURBOMOLE: Today and Tomorrow', JCTC - Journal of chemical theory and computation, vol. 19, no. 20, pp. 6859-6890. https://doi.org/10.1021/acs.jctc.3c00347

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AU - Coriani, Sonia

AU - Della Sala, Fabio

AU - Fabiano, Eduardo

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AU - Fürst, Susanne

AU - Gillhuber, Sebastian

AU - Grotjahn, Robin

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AU - Kehry, Max

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AU - Zerulla, Benedikt

AU - Furche, Filipp

AU - Hättig, Christof

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TURBOMOLE: Today and Tomorrow

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