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Modern quantum chemistry with [Open]Molcas.
Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A; Chibotaru, Liviu F; Conti, Irene; De Vico, Luca; Delcey, Mickaël; Fdez Galván, Ignacio; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B; Pedraza-González, Laura; Phung, Quan M; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera.
Affiliation
  • Aquilante F; 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.
  • Autschbach J; Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
  • Baiardi A; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Battaglia S; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
  • Borin VA; Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
  • Chibotaru LF; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • Conti I; Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
  • De Vico L; Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
  • Delcey M; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden.
  • Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
  • Ferré N; Aix-Marseille University, CNRS, Institut Chimie Radicalaire, Marseille, France.
  • Freitag L; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Garavelli M; Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
  • Gong X; Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore.
  • Knecht S; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Larsson ED; Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
  • Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
  • Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden.
  • Malmqvist PÅ; Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
  • Nenov A; Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
  • Norell J; Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
  • Odelius M; Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
  • Olivucci M; Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
  • Pedersen TB; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
  • Pedraza-González L; Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
  • Phung QM; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602, Japan.
  • Pierloot K; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • Reiher M; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Schapiro I; Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
  • Segarra-Martí J; Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom.
  • Segatta F; Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
  • Seijo L; Departamento de Química, Instituto Universitario de Ciencia de Materiales Nicolás Cabrera, and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
  • Sen S; Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
  • Sergentu DC; Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
  • Stein CJ; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • Ungur L; Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore.
  • Vacher M; Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44300 Nantes, France.
  • Valentini A; Theoretical Physical Chemistry, Research Unit MolSys, Université de Liège, Allée du 6 Août, 11, 4000 Liège, Belgium.
  • Veryazov V; Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
J Chem Phys ; 152(21): 214117, 2020 Jun 07.
Article in En | MEDLINE | ID: mdl-32505150
ABSTRACT
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
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Full text: 1 Database: MEDLINE Language: En Year: 2020 Type: Article
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Full text: 1 Database: MEDLINE Language: En Year: 2020 Type: Article