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

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [1]; ORCiD logo [6]; ORCiD logo [7]; ORCiD logo [4]; ORCiD logo [3]; ORCiD logo [8]; ORCiD logo [5]; ORCiD logo [3]; ORCiD logo [6]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [9]; ORCiD logo [10]; ORCiD logo [1] more »; ORCiD logo [11]; ORCiD logo [1]; ORCiD logo [12]; ORCiD logo [13]; ORCiD logo [1];  [4]; ORCiD logo [14]; ORCiD logo [15]; ORCiD logo [16]; ORCiD logo [17]; ORCiD logo [18]; ORCiD logo [19]; ORCiD logo [20];  [6]; ORCiD logo [1] « less
  1. Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA
  2. DTU Chemistry, Technical University of Denmark, Kemitorvet Build. 207, DK-2800 Kongens Lyngby, Denmark
  3. Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany
  4. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany
  5. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany
  6. Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany
  7. TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany
  8. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
  9. Forschungszentrum Jülich, Jülich Supercomputer Centre, Wilhelm-Jonen Straße, 52425 Jülich, Germany
  10. Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany, TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany
  11. Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA
  12. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA
  13. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany
  14. Department of Chemistry, Aarhus Universitet, Langelandsgade 140, DK-8000 Aarhus, Denmark
  15. TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany, Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA
  16. Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA
  17. Max Planck Institute for Solid State Research, Heisenbergstaße 1, 70569 Stuttgart, Germany, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom
  18. Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Staße 52, 67663 Kaiserslautern, Germany
  19. Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India
  20. Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany, Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1618355
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, and Yu, Jason M. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. United States: N. p., 2020. Web. doi:10.1063/5.0004635.
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, & Yu, Jason M. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. United States. doi:https://doi.org/10.1063/5.0004635
Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, and Yu, Jason M. Thu . "TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations". United States. doi:https://doi.org/10.1063/5.0004635.
@article{osti_1618355,
title = {TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations},
author = {Balasubramani, Sree Ganesh and Chen, Guo P. and Coriani, Sonia and Diedenhofen, Michael and Frank, Marius S. and Franzke, Yannick J. and Furche, Filipp and Grotjahn, Robin and Harding, Michael E. and Hättig, Christof and Hellweg, Arnim and Helmich-Paris, Benjamin and Holzer, Christof and Huniar, Uwe and Kaupp, Martin and Marefat Khah, Alireza and Karbalaei Khani, Sarah and Müller, Thomas and Mack, Fabian and Nguyen, Brian D. and Parker, Shane M. and Perlt, Eva and Rappoport, Dmitrij and Reiter, Kevin and Roy, Saswata and Rückert, Matthias and Schmitz, Gunnar and Sierka, Marek and Tapavicza, Enrico and Tew, David P. and van Wüllen, Christoph and Voora, Vamsee K. and Weigend, Florian and Wodyński, Artur and Yu, Jason M.},
abstractNote = {},
doi = {10.1063/5.0004635},
journal = {Journal of Chemical Physics},
number = 18,
volume = 152,
place = {United States},
year = {2020},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
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DOI: https://doi.org/10.1063/5.0004635

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