TURBOMOLE: Today and Tomorrow

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, rangin...

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Vydáno v:Journal of chemical theory and computation Ročník 19; číslo 20; s. 6859
Hlavní autoři: Franzke, Yannick J, Holzer, Christof, Andersen, Josefine H, Begušić, Tomislav, Bruder, Florian, Coriani, Sonia, Della Sala, Fabio, Fabiano, Eduardo, Fedotov, Daniil A, Fürst, Susanne, Gillhuber, Sebastian, Grotjahn, Robin, Kaupp, Martin, Kehry, Max, Krstić, Marjan, Mack, Fabian, Majumdar, Sourav, Nguyen, Brian D, Parker, Shane M, Pauly, Fabian, Pausch, Ansgar, Perlt, Eva, Phun, Gabriel S, Rajabi, Ahmadreza, Rappoport, Dmitrij, Samal, Bibek, Schrader, Tim, Sharma, Manas, Tapavicza, Enrico, Treß, Robert S, Voora, Vamsee, Wodyński, Artur, Yu, Jason M, Zerulla, Benedikt, Furche, Filipp, Hättig, Christof, Sierka, Marek, Tew, David P, Weigend, Florian
Médium: Journal Article
Jazyk:angličtina
Vydáno: United States 24.10.2023
ISSN:1549-9626, 1549-9626
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Popis
Shrnutí: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.
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ISSN:1549-9626
1549-9626
DOI:10.1021/acs.jctc.3c00347