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TURBOMOLE: Today and Tomorrow

Franzke, Yannick J.; Holzer, Christof H. 1; Andersen, Josefine H.; Begušić, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; Fedotov, Daniil A.; Fürst, Susanne; Gillhuber, Sebastian 2; Grotjahn, Robin; Kaupp, Martin; Kehry, Max ORCID iD icon 3; Krstić, Marjan 1; Mack, Fabian 3; Majumdar, Sourav; Nguyen, Brian D.; Parker, Shane M.; ... mehr

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.


Verlagsausgabe §
DOI: 10.5445/IR/1000162255
Veröffentlicht am 18.09.2023
Originalveröffentlichung
DOI: 10.1021/acs.jctc.3c00347
Scopus
Zitationen: 82
Web of Science
Zitationen: 63
Dimensions
Zitationen: 94
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Anorganische Chemie (AOC)
Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2023
Sprache Englisch
Identifikator ISSN: 1549-9618, 1549-9626
KITopen-ID: 1000162255
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Journal of Chemical Theory and Computation
Verlag American Chemical Society (ACS)
Band 19
Heft 20
Seiten 6859–6890
Vorab online veröffentlicht am 29.06.2023
Schlagwörter Chemical calculations, Electrical properties, Energy,Magnetic properties, Organic compounds
Nachgewiesen in Web of Science
Scopus
Dimensions
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