首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Authors:Francesco Aquilante  Jochen Autschbach  Rebecca K Carlson  Liviu F Chibotaru  Mickaël G Delcey  Luca De Vico  Ignacio Fdez Galván  Nicolas Ferré  Luis Manuel Frutos  Laura Gagliardi  Marco Garavelli  Angelo Giussani  Chad E Hoyer  Giovanni Li Manni  Hans Lischka  Dongxia Ma  Per Åke Malmqvist  Thomas Müller  Artur Nenov  Massimo Olivucci  Thomas Bondo Pedersen  Daoling Peng  Felix Plasser  Ben Pritchard  Markus Reiher  Ivan Rivalta  Igor Schapiro  Javier Segarra‐Martí  Michael Stenrup  Donald G Truhlar  Liviu Ungur  Alessio Valentini  Steven Vancoillie  Valera Veryazov  Victor P Vysotskiy  Oliver Weingart  Felipe Zapata  Roland Lindh
Institution:1. Department of Chemistry – ?ngstr?m, The Theoretical Chemistry Programme, Uppsala University, Uppsala, Sweden;2. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Bologna, Italy;3. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, USA;4. Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA;5. Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, Belgium;6. Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen ?, Denmark;7. Uppsala Center for Computational Chemistry — UC3, Uppsala University, Uppsala, Sweden;8. Université d'Aix‐Marseille, CNRS, Institut de Chimie Radicalaire, Marseille Cedex 20, France;9. Unidad Docente de Química Física, Universidad de Alcalá, E‐28871 Alcalá de Henares, Madrid, Spain;10. Université de Lyon, CNRS, école Normale Supérieure de Lyon, Lyon Cedex 07, France;11. Max Planck Institut für Festk?rperforschung, Stuttgart, Germany;12. Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, USA;13. Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria;14. Department of Theoretical Chemistry, Lund University, Chemical Center, Lund, Sweden;15. Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Jülich, Germany;16. Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Siena, Italy;17. Chemistry Department, Bowling Green State University, Bowling Green, Ohio, USA;18. Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, Strasbourg, France;19. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, Oslo, Norway;20. College of Chemistry and Environment, South China Normal University, Guangzhou, China;21. ETH Zurich, Laboratorium für Physikalische Chemie, Zurich, Switzerland;22. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel;23. Institut für Theoretische Chemie und Computerchemie, Heinrich‐Heine‐Universit?t Düsseldorf, Düsseldorf, Germany
Abstract:
Keywords:electron correlation  gradients  molecular dynamics  parallelization  relativistic
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号