Journal article
OpenMolcas: From Source Code to Insight.
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Fdez Galván I
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Vacher M
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Alavi A
Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
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Angeli C
Dipartimento di Scienze Chimiche e Farmaceutiche , Università di Ferrara , Via Luigi Borsari 46 , 44121 Ferrara , Italy.
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Aquilante F
Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
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Autschbach J
Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States.
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Bao JJ
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Bokarev SI
Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany.
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Bogdanov NA
Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
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Carlson RK
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Chibotaru LF
Theory of Nanomaterials Group , University of Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
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Creutzberg J
Department of Physics, AlbaNova University Center , Stockholm University , SE-106 91 Stockholm , Sweden.
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Dattani N
Harvard Smithsonian Center for Astrophysics , Cambridge , Massachusetts 02138 , United States.
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Delcey MG
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Dong SS
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Dreuw A
Interdisciplinary Center for Scientific Computing , Heidelberg University , Im Neuenheimer Feld 205 A , 69120 Heidelberg , Germany.
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Freitag L
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Frutos LM
Departamento de Química Analítica, Química Física e Ingeniería Química, and Instituto de Investigación Química "Andrés M. del Río" , Universidad de Alcalá , E-28871 Alcalá de Henares, Madrid , Spain.
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Gagliardi L
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Gendron F
Department of Chemistry , University at Buffalo, State University of New York , Buffalo , New York 14260-3000 , United States.
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Giussani A
Department of Chemistry , University College London , 20 Gordon Street , London WC1H 0AJ , United Kingdom.
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González L
Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
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Grell G
Institut für Physik , Universität Rostock , Albert-Einstein-Straße 23-24 , 18059 Rostock , Germany.
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Guo M
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Hoyer CE
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Johansson M
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Keller S
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Knecht S
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Kovačević G
Division of Materials Physics , Ruđer Bošković Institute , P.O.B. 180, Bijenička 54 , HR-10002 Zagreb , Croatia.
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Källman E
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Li Manni G
Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
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Lundberg M
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Ma Y
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Mai S
Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
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Malhado JP
Department of Chemistry , Imperial College London , London SW7 2AZ , United Kingdom.
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Malmqvist PÅ
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Marquetand P
Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
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Mewes SA
Interdisciplinary Center for Scientific Computing , Heidelberg University , Im Neuenheimer Feld 205 A , 69120 Heidelberg , Germany.
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Norell J
Department of Physics, AlbaNova University Center , Stockholm University , SE-106 91 Stockholm , Sweden.
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Olivucci M
Department of Biotechnology, Chemistry and Pharmacy , University of Siena , via A. Moro 2 , 53100 Siena , Italy.
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Oppel M
Institute of Theoretical Chemistry, Faculty of Chemistry , University of Vienna , Währinger Straße 17 , 1090 Vienna , Austria.
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Phung QM
Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
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Pierloot K
Department of Chemistry , KU Leuven , Celestijnenlaan 200F , Leuven 3001 , Belgium.
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Plasser F
Department of Chemistry , Loughborough University , Loughborough LE11 3TU , United Kingdom.
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Reiher M
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Sand AM
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Schapiro I
Institute of Chemistry , The Hebrew University of Jerusalem , Jerusalem , Israel.
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Sharma P
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Stein CJ
Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
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Sørensen LK
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Truhlar DG
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455-0431 , United States.
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Ugandi M
Department of Chemistry - Ångström Laboratory , Uppsala University , P.O. Box 538, SE-751 21 Uppsala , Sweden.
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Ungur L
Department of Chemistry , National University of Singapore , 117543 Singapore.
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Valentini A
Theoretical Physical Chemistry , Research Unit MolSys , Allée du 6 Août, 11 , 4000 Liège , Belgium.
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Vancoillie S
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Veryazov V
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Weser O
Max Planck Institut für Festkörperforschung , Heisenbergstraße 1 , 70569 Stuttgart , Germany.
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Wesołowski TA
Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
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Widmark PO
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Wouters S
Brantsandpatents , Pauline van Pottelsberghelaan 24 , 9051 Sint-Denijs-Westrem , Belgium.
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Zech A
Département de Chimie Physique , Université de Genève , 30 quai Ernest-Ansermet , CH-1211 Genève 4 , Switzerland.
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Zobel JP
Division of Theoretical Chemistry, Kemicentrum , Lund University , P.O. Box 124, SE-221 00 Lund , Sweden.
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Lindh R
Department of Chemistry - BMC , Uppsala University , P.O. Box 576, SE-751 23 Uppsala , Sweden.
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Published in:
- Journal of chemical theory and computation. - 2019
English
In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
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Language
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Open access status
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closed
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Identifiers
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Persistent URL
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https://sonar.ch/global/documents/209319
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