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Modern quantum chemistry with [Open]Molcas.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Publication Type
Journal Article
Volume
2020-Jun-07 / 152 : 214117
Author
Aquilante F 1, Autschbach J 2, Baiardi A 3, Battaglia S 4, Borin VA 5, Chibotaru LF 6, Conti I 7, De Vico L 8, Delcey M 9, Fdez Galván I 4, Ferré N 10, Freitag L 3, Garavelli M 7, Gong X 11, Knecht S 3, Larsson ED 12, Lindh R 4, Lundberg M 9, Malmqvist PÅ 12, Nenov A 7, Norell J 13, Odelius M 13, Olivucci M 8, Pedersen TB 14, Pedraza-González L 8, Phung QM 15, Pierloot K 6, Reiher M 3, Schapiro I 5, Segarra-Martí J 16, Segatta F 7, Seijo L 17, Sen S 5, Sergentu DC 2, Stein CJ 3, Ungur L 11, Vacher M 18, Valentini A 19, Veryazov V 12
Affiliation
  • 2. Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
  • 3. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
  • 4. Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
  • 5. Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
  • 6. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • 7. Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
  • 8. Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
  • 9. Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden.
  • 10. Aix-Marseille University, CNRS, Institut Chimie Radicalaire, Marseille, France.
  • 11. Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore.
  • 12. Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
  • 13. Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
  • 14. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
  • 15. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602, Japan.
  • 16. Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom.
  • 17. Departamento de Química, Instituto Universitario de Ciencia de Materiales Nicolás Cabrera, and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
  • 18. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44300 Nantes, France.
  • 19. Theoretical Physical Chemistry, Research Unit MolSys, Université de Liège, Allée du 6 Août, 11, 4000 Liège, Belgium.
Doi
PMIDMESH
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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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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