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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

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Title: TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
Authors: Balasubramani SG; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Chen GP; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Coriani S; DTU Chemistry, Technical University of Denmark, Kemitorvet Build. 207, DK-2800 Kongens Lyngby, Denmark., Diedenhofen M; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Frank MS; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Franzke YJ; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Furche F; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Grotjahn R; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Harding ME; TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany., Hättig C; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Hellweg A; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Helmich-Paris B; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany., Holzer C; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Huniar U; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Kaupp M; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Marefat Khah A; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Karbalaei Khani S; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Müller T; Forschungszentrum Jülich, Jülich Supercomputer Centre, Wilhelm-Jonen Straße, 52425 Jülich, Germany., Mack F; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Nguyen BD; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Parker SM; Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA., Perlt E; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Rappoport D; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA., Reiter K; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany., Roy S; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Rückert M; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Schmitz G; Department of Chemistry, Aarhus Universitet, Langelandsgade 140, DK-8000 Aarhus, Denmark., Sierka M; TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany., Tapavicza E; Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA., Tew DP; Max Planck Institute for Solid State Research, Heisenbergstaße 1, 70569 Stuttgart, Germany., van Wüllen C; Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Staße 52, 67663 Kaiserslautern, Germany., Voora VK; Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India., Weigend F; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany., Wodyński A; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Yu JM; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.
Source: The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184107.
Publication Type: Journal Article
Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Balasubramani+SG%22">Balasubramani SG</searchLink>; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.<br /><searchLink fieldCode="AU" term="%22Chen+GP%22">Chen GP</searchLink>; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.<br /><searchLink fieldCode="AU" term="%22Coriani+S%22">Coriani S</searchLink>; DTU Chemistry, Technical University of Denmark, Kemitorvet Build. 207, DK-2800 Kongens Lyngby, Denmark.<br /><searchLink fieldCode="AU" term="%22Diedenhofen+M%22">Diedenhofen M</searchLink>; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany.<br /><searchLink fieldCode="AU" term="%22Frank+MS%22">Frank MS</searchLink>; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.<br /><searchLink fieldCode="AU" term="%22Franzke+YJ%22">Franzke YJ</searchLink>; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.<br /><searchLink fieldCode="AU" term="%22Furche+F%22">Furche F</searchLink>; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.<br /><searchLink fieldCode="AU" term="%22Grotjahn+R%22">Grotjahn R</searchLink>; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. 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Juni 135, 10623 Berlin, Germany.<br /><searchLink fieldCode="AU" term="%22Marefat+Khah+A%22">Marefat Khah A</searchLink>; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.<br /><searchLink fieldCode="AU" term="%22Karbalaei+Khani+S%22">Karbalaei Khani S</searchLink>; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.<br /><searchLink fieldCode="AU" term="%22Müller+T%22">Müller T</searchLink>; Forschungszentrum Jülich, Jülich Supercomputer Centre, Wilhelm-Jonen Straße, 52425 Jülich, Germany.<br /><searchLink fieldCode="AU" term="%22Mack+F%22">Mack F</searchLink>; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. 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Box 3640, 76021 Karlsruhe, Germany.<br /><searchLink fieldCode="AU" term="%22Roy+S%22">Roy S</searchLink>; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.<br /><searchLink fieldCode="AU" term="%22Rückert+M%22">Rückert M</searchLink>; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany.<br /><searchLink fieldCode="AU" term="%22Schmitz+G%22">Schmitz G</searchLink>; Department of Chemistry, Aarhus Universitet, Langelandsgade 140, DK-8000 Aarhus, Denmark.<br /><searchLink fieldCode="AU" term="%22Sierka+M%22">Sierka M</searchLink>; TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany.<br /><searchLink fieldCode="AU" term="%22Tapavicza+E%22">Tapavicza E</searchLink>; Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA.<br /><searchLink fieldCode="AU" term="%22Tew+DP%22">Tew DP</searchLink>; Max Planck Institute for Solid State Research, Heisenbergstaße 1, 70569 Stuttgart, Germany.<br /><searchLink fieldCode="AU" term="%22van+Wüllen+C%22">van Wüllen C</searchLink>; Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Staße 52, 67663 Kaiserslautern, Germany.<br /><searchLink fieldCode="AU" term="%22Voora+VK%22">Voora VK</searchLink>; Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India.<br /><searchLink fieldCode="AU" term="%22Weigend+F%22">Weigend F</searchLink>; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. 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