Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
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Aquilante F
Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
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Autschbach J
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
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Carlson RK
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Chibotaru LF
Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
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Delcey MG
Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
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De Vico L
Department of Chemistry, Copenhagen University, Universitetsparken 5, Copenhagen Ø, 2100, Denmark.
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Fdez Galván I
Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
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Ferré N
Université d'Aix-Marseille, CNRS, Institut de Chimie Radicalaire, Campus Étoile/Saint-Jérôme Case 521, Avenue Esc. Normandie Niemen, Marseille Cedex 20, 13397, France.
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Frutos LM
Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
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Gagliardi L
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Garavelli M
Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
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Giussani A
Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
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Hoyer CE
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Li Manni G
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Lischka H
Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle and Boston, Lubbock, Texas, 79409-1061, USA.
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Ma D
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Malmqvist PÅ
Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
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Müller T
Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, Institute for Advanced Simulation (IAS), Wilhelm-Johnen-Straße, Jülich, 52425, Germany.
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Nenov A
Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
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Olivucci M
Department of Biotechnology, Chemistry and Pharmacy, University of Siena, via Aldo Moro 2, Siena, 53100, Italy.
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Pedersen TB
Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, Oslo, 0315, Norway.
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Peng D
College of Chemistry and Environment, South China Normal University, Guangzhou, 510006, China.
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Plasser F
Institute for Theoretical Chemistry, University of Vienna, Währingerstraße 17, Vienna, A-1090, Austria.
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Pritchard B
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York, 14260-3000, USA.
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Reiher M
ETH Zurich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, Zurich, CH-8093, Switzerland.
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Rivalta I
Université de Lyon, CNRS, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, F-69364, France.
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Schapiro I
Institut de Physique et Chimie des Matériaux de Strasbourg & Labex NIE, Université de Strasbourg, CNRS UMR 7504, 23 Rue du Loess, Strasbourg, 67034, France.
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Segarra-Martí J
Dipartimento di Chimica "G. Ciamician", Università di Bologna, via Selmi 2, IT-40126, Bologna, Italy.
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Stenrup M
Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
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Truhlar DG
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA.
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Ungur L
Division of Quantum and Physical Chemistry, and INPAC, Institute for Nanoscale Physics and Chemistry, Katholieke Universiteit Leuven Celestijnenlaan, 200F, 3001, Belgium.
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Valentini A
Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
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Vancoillie S
Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
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Veryazov V
Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
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Vysotskiy VP
Department of Theoretical Chemistry, Lund University, Chemical Center, P.O.B 124 S-221 00, Lund, Sweden.
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Weingart O
Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, Düsseldorf, 40225, Germany.
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Zapata F
Unidad Docente de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
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Lindh R
Department of Chemistry - Ångström, The Theoretical Chemistry Programme, Uppsala University, Box 518, Uppsala, 751 20, Sweden.
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Published in:
- Journal of computational chemistry. - 2016
English
In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.
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Language
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Open access status
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green
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https://folia.unifr.ch/global/documents/24281
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