Your browser doesn't support javascript.
loading
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S.
Affiliation
  • Li Manni G; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
  • Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
  • Alavi A; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
  • Aleotti F; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
  • Aquilante F; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Autschbach J; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
  • Avagliano D; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.
  • Baiardi A; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Bao JJ; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Battaglia S; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Birnoschi L; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.
  • Blanco-González A; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
  • Bokarev SI; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.
  • Broer R; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
  • Cacciari R; Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany.
  • Calio PB; Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.
  • Carlson RK; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Carvalho Couto R; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
  • Cerdán L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Chibotaru LF; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
  • Chilton NF; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.
  • Church JR; Instituto de Óptica (IO-CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain.
  • Conti I; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • Coriani S; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.
  • Cuéllar-Zuquin J; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
  • Daoud RE; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Dattani N; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.
  • Decleva P; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.
  • de Graaf C; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Delcey MG; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.
  • De Vico L; HPQC College, Waterloo, N2T 2K9 Ontario Canada.
  • Dobrautz W; Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.
  • Dong SS; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.
  • Feng R; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.
  • Ferré N; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
  • Filatov Gulak M; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.
  • Gagliardi L; Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden.
  • Garavelli M; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • González L; Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States.
  • Guan Y; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.
  • Guo M; Department of Chemistry, Fudan University, Shanghai 200433, China.
  • Hennefarth MR; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.
  • Hermes MR; Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea.
  • Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
  • Huix-Rotllant M; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
  • Jaiswal VK; Department of Industrial Chemistry "Toso Montanari", University of Bologna, 40136 Bologna, Italy.
  • Kaiser A; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.
  • Kaliakin DS; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
  • Khamesian M; SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.
  • King DS; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
J Chem Theory Comput ; 19(20): 6933-6991, 2023 Oct 24.
Article in En | MEDLINE | ID: mdl-37216210
ABSTRACT
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: 1 Database: MEDLINE Language: En Year: 2023 Type: Article
Fulltext
Print
XML
PubMed Links
Search on Google

Full text: 1 Database: MEDLINE Language: En Year: 2023 Type: Article