Modern quantum chemistry with [Open]Molcas.

Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
07 Jun 2020
Historique:
entrez: 8 6 2020
pubmed: 9 6 2020
medline: 9 6 2020
Statut: ppublish

Résumé

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.

Identifiants

DOI: 10.1063/5.0004835 PMID: 32505150
pubmed: 32505150
doi: 10.1063/5.0004835
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

214117

Auteurs

Francesco 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.
ORCID: 0000000344223938

Jochen Autschbach (J)

Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
ORCID: 000000019392877X

Alberto Baiardi (A)

Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
ORCID: 0000000191128664

Stefano Battaglia (S)

Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
ORCID: 0000000250822681

Veniamin A Borin (VA)

Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
ORCID: 0000000178321443

Liviu F Chibotaru (LF)

Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
ORCID: 0000000315560812

Irene Conti (I)

Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
ORCID: 0000000179824480

Luca De Vico (L)

Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
ORCID: 0000000228215711

Mickaël Delcey (M)

Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden.
ORCID: 0000000198833569

Ignacio Fdez Galván (I)

Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
ORCID: 0000000206847689

Nicolas Ferré (N)

Aix-Marseille University, CNRS, Institut Chimie Radicalaire, Marseille, France.
ORCID: 0000000255838834

Leon Freitag (L)

Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
ORCID: 0000000283021354

Marco Garavelli (M)

Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
ORCID: 000000020796289X

Xuejun Gong (X)

Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore.
ORCID: 0000000230848649

Stefan Knecht (S)

Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
ORCID: 0000000198182372

Ernst D Larsson (ED)

Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
ORCID: 0000000176552993

Roland Lindh (R)

Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-751 23 Uppsala, Sweden.
ORCID: 0000000175678295

Marcus Lundberg (M)

Department of Chemistry - Ångström Laboratory, Uppsala University, SE-751 21 Uppsala, Sweden.
ORCID: 0000000213121202

Per Åke Malmqvist (PÅ)

Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
ORCID: 0000000297617415

Artur Nenov (A)

Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
ORCID: 0000000330715341

Jesper Norell (J)

Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
ORCID: 0000000310582588

Michael Odelius (M)

Department of Physics, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm, Sweden.
ORCID: 0000000270232486

Massimo Olivucci (M)

Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
ORCID: 000000028247209X

Thomas B Pedersen (TB)

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
ORCID: 0000000189676055

Laura Pedraza-González (L)

Dipartimento di Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via Aldo Moro 2, 53100 Siena, Italy.
ORCID: 000000029806236X

Quan M Phung (QM)

Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602, Japan.
ORCID: 0000000182055328

Kristine Pierloot (K)

Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
ORCID: 0000000231964940

Markus Reiher (M)

Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
ORCID: 0000000295081565

Igor Schapiro (I)

Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
ORCID: 0000000185366869

Javier Segarra-Martí (J)

Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom.
ORCID: 0000000220763406

Francesco Segatta (F)

Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna I-40136, Italy.
ORCID: 0000000341506676

Luis 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.
ORCID: 0000000206213694

Saumik Sen (S)

Fritz Haber Center for Molecular Dynamics Research, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
ORCID: 0000000274900517

Dumitru-Claudiu Sergentu (DC)

Department of Chemistry, University at Buffalo, Buffalo, New York 14260-3000, USA.
ORCID: 0000000165705245

Christopher J Stein (CJ)

Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.
ORCID: 0000000320504866

Liviu Ungur (L)

Department of Chemistry, University of Singapore, 3 Science Drive 3, 117543 Singapore.
ORCID: 0000000150154225

Morgane Vacher (M)

Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44300 Nantes, France.
ORCID: 0000000194186579

Alessio Valentini (A)

Theoretical Physical Chemistry, Research Unit MolSys, Université de Liège, Allée du 6 Août, 11, 4000 Liège, Belgium.
ORCID: 0000000208829417

Valera Veryazov (V)

Division of Theoretical Chemistry, Lund University, P.O. Box 124, Lund 22100, Sweden.
ORCID: 0000000201727047

Classifications MeSH