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Modern quantum chemistry with [Open]Molcas
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- Francesco Aquilante
- Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL) 1 , CH-1015 Lausanne, Switzerland
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- Jochen Autschbach
- Department of Chemistry, University at Buffalo 2 , Buffalo, New York 14260-3000, USA
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- Alberto Baiardi
- Laboratory of Physical Chemistry 3 , ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
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- Stefano Battaglia
- Department of Chemistry – BMC, Uppsala University 4 , P.O. Box 576, SE-751 23 Uppsala, Sweden
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- Veniamin A. Borin
- Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem 5 , Jerusalem 9190401, Israel
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- Liviu F. Chibotaru
- Department of Chemistry, KU Leuven 6 , Celestijnenlaan 200F, 3001 Leuven, Belgium
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- Irene Conti
- Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna 7 , Viale del Risorgimento 4, Bologna I-40136, Italy
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- Luca De Vico
- Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena 8 , via Aldo Moro 2, 53100 Siena, Italy
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- Mickaël Delcey
- Department of Chemistry – Ångström Laboratory, Uppsala University 9 , SE-751 21 Uppsala, Sweden
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- Ignacio Fdez. Galván
- Department of Chemistry – BMC, Uppsala University 4 , P.O. Box 576, SE-751 23 Uppsala, Sweden
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- Nicolas Ferré
- Aix-Marseille University, CNRS, Institut Chimie Radicalaire 10 , Marseille, France
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- Leon Freitag
- Laboratory of Physical Chemistry 3 , ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
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- Marco Garavelli
- Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna 7 , Viale del Risorgimento 4, Bologna I-40136, Italy
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- Xuejun Gong
- Department of Chemistry, University of Singapore 11 , 3 Science Drive 3, 117543 Singapore
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- Stefan Knecht
- Laboratory of Physical Chemistry 3 , ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
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- Ernst D. Larsson
- Division of Theoretical Chemistry, Lund University 12 , P.O. Box 124, Lund 22100, Sweden
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- Roland Lindh
- Department of Chemistry – BMC, Uppsala University 4 , P.O. Box 576, SE-751 23 Uppsala, Sweden
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- Marcus Lundberg
- Department of Chemistry – Ångström Laboratory, Uppsala University 9 , SE-751 21 Uppsala, Sweden
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- Per Åke Malmqvist
- Division of Theoretical Chemistry, Lund University 12 , P.O. Box 124, Lund 22100, Sweden
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- Artur Nenov
- Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna 7 , Viale del Risorgimento 4, Bologna I-40136, Italy
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- Jesper Norell
- Department of Physics, AlbaNova University Center, Stockholm University 13 , SE-106 91 Stockholm, Sweden
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- Michael Odelius
- Department of Physics, AlbaNova University Center, Stockholm University 13 , SE-106 91 Stockholm, Sweden
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- Massimo Olivucci
- Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena 8 , via Aldo Moro 2, 53100 Siena, Italy
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- Thomas B. Pedersen
- Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo 15 , P.O. Box 1033 Blindern, N-0315 Oslo, Norway
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- Laura Pedraza-González
- Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena 8 , via Aldo Moro 2, 53100 Siena, Italy
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- Quan M. Phung
- Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University 16 , Chikusa, Nagoya 464-8602, Japan
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- Kristine Pierloot
- Department of Chemistry, KU Leuven 6 , Celestijnenlaan 200F, 3001 Leuven, Belgium
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- Markus Reiher
- Laboratory of Physical Chemistry 3 , ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
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- Igor Schapiro
- Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem 5 , Jerusalem 9190401, Israel
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- Javier Segarra-Martí
- Department of Chemistry, Molecular Sciences Research Hub, Imperial College London 17 , White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom
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- Francesco Segatta
- Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna 7 , Viale del Risorgimento 4, Bologna I-40136, Italy
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- Luis Seijo
- Departamento de Química, Instituto Universitario de Ciencia de Materiales Nicolás Cabrera, and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid 18 , 28049 Madrid, Spain
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- Saumik Sen
- Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem 5 , Jerusalem 9190401, Israel
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- Dumitru-Claudiu Sergentu
- Department of Chemistry, University at Buffalo 2 , Buffalo, New York 14260-3000, USA
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- Christopher J. Stein
- Laboratory of Physical Chemistry 3 , ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
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- Liviu Ungur
- Department of Chemistry, University of Singapore 11 , 3 Science Drive 3, 117543 Singapore
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- Morgane Vacher
- Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes 19 , 44300 Nantes, France
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- Alessio Valentini
- Theoretical Physical Chemistry, Research Unit MolSys, Université de Liège 20 , Allée du 6 Août, 11, 4000 Liège, Belgium
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- Valera Veryazov
- Division of Theoretical Chemistry, Lund University 12 , P.O. Box 124, Lund 22100, Sweden
Description
<jats:p>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.</jats:p>
Journal
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 152 (21), 214117-, 2020-06-05
AIP Publishing
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Keywords
- molecular-dynamics
- Physics, Atomic, Molecular & Chemical
- analytical gradients
- Computational methods
- MATRIX RENORMALIZATION-GROUP
- Computer software
- Excitation energies
- self-consistent-field
- Chemistry, Physical
- Physics
- AB-INITIO CALCULATIONS
- Química
- potential-energy surface
- [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
- Chemistry
- ELECTRONIC-STRUCTURE
- Potential energy surfaces
- Physical Sciences
- Quantum mechanical/molecular mechanical calculations
- Quantum chemistry
- SELF-CONSISTENT-FIELD
- Density matrix renormalization group
- ab-initio calculations
- electronic-structure
- ANALYTICAL GRADIENTS
- transition-metal-complexes
- Quantum chemistry software, computational spectroscopy, computational photochemistry
- CASPT2 versus density functional theory
- Molecular dynamics
- reduced multiplication scheme
- Teoretisk kemi
- POTENTIAL-ENERGY SURFACE
- Theoretical Chemistry
- Science & Technology
- STATE PERTURBATION-THEORY
- matrix renormalization-group
- X-ray absorption spectroscopy
- TRANSITION-METAL-COMPLEXES
- state perturbation-theory
- [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry
- Calculations; Computation theory; Electronic structure; Quantum chemistry; Statistical mechanics; Wave functions
- REDUCED MULTIPLICATION SCHEME
- MOLECULAR-DYNAMICS
Details 詳細情報について
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- CRID
- 1363107369767536128
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- ISSN
- 10897690
- 00219606
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- PubMed
- 32505150
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- Data Source
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- Crossref
- OpenAIRE
