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Title: Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table: Molcas 8

Journal Article · · Journal of Computational Chemistry
DOI:https://doi.org/10.1002/jcc.24221· OSTI ID:1388273
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  1. Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518 Uppsala 751 20 Sweden; Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, IT-40126 Bologna Italy
  2. Department of Chemistry, University at Buffalo, State University of New York, Buffalo New York 14260-3000 USA
  3. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis Minnesota 55455-0431 USA
  4. Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F 3001 Belgium
  5. Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518 Uppsala 751 20 Sweden
  6. Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø 2100 Denmark
  7. Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518 Uppsala 751 20 Sweden; Uppsala Center for Computational Chemistry - UC 3 , Uppsala University, Box 518 Uppsala 751 20 Sweden
  8. Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen Marseille Cedex 20 13397 France
  9. Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid Spain
  10. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, IT-40126 Bologna Italy; Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie Lyon Cedex 07 F-69364 France
  11. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, IT-40126 Bologna Italy
  12. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis Minnesota 55455-0431 USA; Max Planck Institut für Festkörperforschung, Heisenbergstraße 1 Stuttgart 70569 Germany
  13. Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas 79409-1061 USA; Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17 Vienna A-1090 Austria
  14. Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00 Lund Sweden
  15. Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße Jülich 52425 Germany
  16. Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2 Siena 53100 Italy; Chemistry Department, Bowling Green State University, 141 Overman Hall Bowling Green Ohio 43403 USA; Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess Strasbourg 67034 France
  17. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern Oslo 0315 Norway
  18. College of Chemistry and Environment, South China Normal University, Guangzhou 510006 China
  19. Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17 Vienna A-1090 Austria
  20. ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2 Zurich CH-8093 Switzerland
  21. Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie Lyon Cedex 07 F-69364 France
  22. Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess Strasbourg 67034 France; Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904 Israel
  23. Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid Spain; Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2 Siena 53100 Italy
  24. Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1 Düsseldorf 40225 Germany
+ Show Author Affiliations

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0012702
OSTI ID:
1388273
Journal Information:
Journal of Computational Chemistry, Vol. 37, Issue 5; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English

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