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TURBOMOLE: Today and Tomorrow.
Franzke, Yannick J; Holzer, Christof; Andersen, Josefine H; Begusic, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; Fedotov, Daniil A; Fürst, Susanne; Gillhuber, Sebastian; Grotjahn, Robin; Kaupp, Martin; Kehry, Max; Krstic, 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; Wodynski, Artur; Yu, Jason M; Zerulla, Benedikt; Furche, Filipp; Hättig, Christof; Sierka, Marek; Tew, David P; Weigend, Florian.
Afiliación
  • Franzke YJ; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.
  • Holzer C; Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany.
  • Andersen JH; DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark.
  • Begusic T; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
  • Bruder F; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.
  • Coriani S; DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark.
  • Della Sala F; Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
  • Fabiano E; Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano, Italy.
  • Fedotov DA; Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
  • Fürst S; Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, 73010 Arnesano, Italy.
  • Gillhuber S; DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark.
  • Grotjahn R; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
  • Kaupp M; Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17 Juni 135, 10623, Berlin, Germany.
  • Kehry M; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstr. 15, 76131 Karlsruhe, Germany.
  • Krstic M; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Mack F; Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17 Juni 135, 10623, Berlin, Germany.
  • Majumdar S; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
  • Nguyen BD; Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany.
  • Parker SM; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
  • Pauly F; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Pausch A; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Perlt E; Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106 United States.
  • Phun GS; Institute of Physics, University of Augsburg, Universitätsstr. 1, 86159 Augsburg, Germany.
  • Rajabi A; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.
  • Rappoport D; Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany.
  • Samal B; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Schrader T; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Sharma M; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Tapavicza E; Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India.
  • Treß RS; Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany.
  • Voora V; Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany.
  • Wodynski A; Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840-9507, United States.
  • Yu JM; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.
  • Zerulla B; Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India.
  • Furche F; Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Technische Universität Berlin, Straße des 17 Juni 135, 10623, Berlin, Germany.
  • Hättig C; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Sierka M; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen Germany.
  • Tew DP; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, United States.
  • Weigend F; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.
J Chem Theory Comput ; 19(20): 6859-6890, 2023 Oct 24.
Article en En | MEDLINE | ID: mdl-37382508
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.

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2023 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos