Journal articles
Modern quantum chemistry with [Open]Molcas
Francesco Aquilante
1
Jochen Autschbach
2
Alberto Baiardi
3
Stefano Battaglia
4
Veniamin Borin
5
Liviu Chibotaru
6
Irene Conti
7
Luca de Vico
8
Mickaël Delcey
9
Ignacio Fdez. Galván
10
Nicolas Ferré
11
Leon Freitag
12
Marco Garavelli
13
Xuejun Gong
14
Stefan Knecht
15
Ernst Larsson
16
Roland Lindh
17
Marcus Lundberg
9
Per Åke Malmqvist
18
Artur Nenov
13
Jesper Norell
19
Michael Odelius
20
Massimo Olivucci
21
Thomas Pedersen
22
Laura Pedraza-González
8
Quan Phung
23
Kristine Pierloot
24
Markus Reiher
15
Igor Schapiro
25
Javier Segarra-Martí
26
Francesco Segatta
27
Luis Seijo
28
Saumik Sen
5
Dumitru-Claudiu Sergentu
2
Christopher Stein
3
Liviu Ungur
29
Morgane Vacher
30
Alessio Valentini
31
Valera Veryazov
16
Francesco Aquilante 1
Author
Jochen Autschbach 2
Author
Alberto Baiardi 3
Author
Stefano Battaglia 4
Author
Mickaël Delcey 9
Author
Ignacio Fdez. Galván 10
Author
Nicolas Ferré 11
Author IdHAL : nicolas-ferre ORCID : https://orcid.org/0000-0002-5583-8834 ResearcherId : http://www.researcherid.com/rid/K-8228-2012
Leon Freitag 12
Author
Marco Garavelli 13
Author
Xuejun Gong 14
Author
Stefan Knecht 15
Author Employer institution : Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich]
Ernst Larsson 16
Author
Jesper Norell 19
Author
Michael Odelius 20
Author
Massimo Olivucci 21
Author
Thomas G. Pedersen 22
Author
Laura Pedraza-González 8
Author
Quan Phung 23
Author
Kristine Pierloot 24
Author
Markus Reiher 15
Author
Igor Schapiro 25
Author
Javier Segarra-Martí 26
Author
Francesco Segatta 27
Author
Luis Seijo 28
Author
Saumik Sen 5
Author
Dumitru-Claudiu Sergentu 2
Author
Christopher Stein 3
Author
Liviu Ungur 29
Author
Morgane Vacher 30
Author IdHAL : morgane-vacher ResearcherId : http://www.researcherid.com/rid/AAL-2417-2020 ORCID : https://orcid.org/0000-0001-9418-6579
Alessio Valentini 31
Author
Valera Veryazov 16
Author
1
Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (Switzerland)
2
SUNY Buffalo - University at Buffalo [SUNY] (12 Capen Hall, Buffalo, New York 14260-1660 - United States)
- SUNY - State University of New York (United States)
3
LPC - Laboratory of Physical Chemistry [ETH Zürich] (CH-8093, Zürich, Switzerland - Switzerland)
- D-CHAB - Department of Chemistry and Applied Biosciences [ETH Zürich] (Vladimir-Prelog Weg 1-5/10, 8093 Zürich - Switzerland)
- ETH Zürich - Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (Hauptgebäude, Rämistrasse 101, 8092 Zürich - Switzerland)
4
LCPQ - Laboratoire de Chimie et Physique Quantiques (118 Route de Narbonne Bât. 3R1 b4 Toulouse 31062 Toulouse cedex 9 - France)
- IRSAMC - Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes : UMR5626 (UPS - IRSAMC. - Bat. IIIr1-B4. - 118 route de Narbonne 31062 Toulouse cedex - France)
- CNRS - Centre National de la Recherche Scientifique : FR2568 (France)
- INSA Toulouse - Institut National des Sciences Appliquées - Toulouse (135, avenue de Rangueil - 31077 Toulouse cedex 4 - France)
- UT3 - Université Toulouse III - Paul Sabatier (118 route de Narbonne - 31062 Toulouse - France)
- Université Fédérale Toulouse Midi-Pyrénées (41 Allée Jules Guesde, 31000 Toulouse - France)
5
HUJ - The Hebrew University of Jerusalem (Jerusalem 91905 - Israel)
6
INPAC - Institute for Nanoscale Physics and Chemistry (Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium - Belgium)
- UCL - Université Catholique de Louvain (Place de l'Université 1 - 1348 Louvain-La-Neuve - Belgium)
7
Dipartimento di Chimica Industriale "Toso Montanari", ALMA MATER STUDIORUM-Universitàdi Bologna (Spain)
8
UNISI - Università degli Studi di Siena = University of Siena (Rettorato - Via Banchi di Sotto 55 - 53100 Siena - Italy)
9
Uppsala University (Box 256, SE-751 05 Uppsala - Sweden)
10
Angström Laboratory (Box 524, S-751 20 Uppsala, Sweden - Sweden)
- Uppsala University (Box 256, SE-751 05 Uppsala - Sweden)
11
ICR - Institut de Chimie Radicalaire (Avenue Escadrille Normandie-Niemen
Service D42
13397 Marseille cedex 20 - France)
- AMU - Aix Marseille Université : UMR7273 (Aix-Marseille Université Jardins du Pharo 58 Boulevard Charles Livon 13284 Marseille cedex 7 - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7273 (France)
12
University of Vienna [Vienna] (Universitätsring 1, 1010 Wien - Austria)
13
Dipartimento di Chimica "G. Ciamician" (Università di Bologna, via Selmi 2, 40126 Bologna - Italy)
- UNIBO - Alma Mater Studiorum Università di Bologna [Bologna] (Via Zamboni, 33 - 40126 Bologna - Italy)
14
NUS - National University of Singapore (21 Lower Kent Ridge Rd, Singapour 119077 - Singapore)
15
ETH-LPC - Laboratorium für Physikalische Chemie (Laboratory of Physical Chemistry: ETH-Hönggerberg Wolfgang-Pauli-Strasse 10 CH-8093 Zürich Switzerland - Switzerland)
- ETH Zürich - Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (Hauptgebäude, Rämistrasse 101, 8092 Zürich - Switzerland)
16
Lund University [Lund] (Paradisgatan 2 Box 117, SE-221 00 Lund - Sweden)
17
Department of Chemistry-Angstrom, the Theoretical Chemistry Programme (PO Box 518 S-75120 Uppsala - Sweden)
- Uppsala University (Box 256, SE-751 05 Uppsala - Sweden)
18
Division of Theoretical Chemistry, ( Lund University, Box 124, 22100 Lund - Sweden)
19
ALBANOVA - AlbaNova University Center (Department of Physics, AlbaNova University Center, Stockholm University, SE-10691 Stockholm, Sweden - Sweden)
- Stockholm University (Stockholm University, SE-106 91 Stockholm, Sweden - Sweden)
20
Department of Physics [Stockholm] (AlbaNova University Center, SE-106 91 Stockholm - Sweden)
- Stockholm University (Stockholm University, SE-106 91 Stockholm, Sweden - Sweden)
21
Dipartimento di Chimica (Italy)
- UNISI - Università degli Studi di Siena = University of Siena (Rettorato - Via Banchi di Sotto 55 - 53100 Siena - Italy)
22
Department of Biochemistry and Molecular Biology (5230 Odense - Denmark)
- SDU - University of Southern Denmark (5320 Odense - Denmark)
23
Nagoya University (1 Furocho, Chikusa Ward, Nagoya, Aichi Prefecture 464-0814, Japon - Japan)
24
KU Leuven - Catholic University of Leuven - Katholieke Universiteit Leuven (Oude Markt 13 - bus 5005, 3000 Leuven - Belgium)
25
BGSU - Bowling Green State University (Bowling Green, Ohio, OH
43403-0001 - United States)
26
LC - Laboratoire de Chimie - UMR5182 (Ens de Lyon, Site Jacques Monod - 46 allée d'Italie - 69364 Lyon cedex 07 - France)
- CNRS - Centre National de la Recherche Scientifique : UMR5182 (France)
- UCBL - Université Claude Bernard Lyon 1 (43, boulevard du 11 novembre 1918, 69622 Villeurbanne cedex - France)
- Université de Lyon (92 rue Pasteur - CS 30122, 69361 Lyon Cedex 07 - France)
- ENS Lyon - École normale supérieure - Lyon (15 parvis René Descartes - BP 7000 - 69342 Lyon Cedex 07 - France)
27
UNIBO - Alma Mater Studiorum Università di Bologna [Bologna] (Via Zamboni, 33 - 40126 Bologna - Italy)
28
ICMM - Instituto de Ciencia de Materiales de Madrid (Calle Sor Juana Inés de la Cruz, 3, 28049 Madrid, Espagne - Spain)
- CSIC - Consejo Superior de Investigaciones Científicas [Madrid] (Spanish National Research Council Serrano 117, 28006 Madrid - Spain)
29
Division of Quantum and Chemistry (Celestijnenlaan 200 F 3001 Heverlee Belgique - Belgium)
- KU Leuven - Catholic University of Leuven - Katholieke Universiteit Leuven (Oude Markt 13 - bus 5005, 3000 Leuven - Belgium)
30
Department of Chemistry [Imperial College London] (Imperial College London, Imperial College Rd, Kensington, London SW7 2AZ, Royaume-Uni - United Kingdom)
- Imperial College London (South Kensington Campus, London SW7 2AZ - United Kingdom)
31
Dipartimento di Produzioni Animali (via de Lellis, 01100 Viterbo - Italy)
- Università della Tuscia (France)
Abstract : [Open]Molcas is an ab initio electronic structure program providing 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.
Document type :
Journal articles
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https://hal-amu.archives-ouvertes.fr/hal-02814121
Contributor : Nicolas Ferré <>
Submitted on : Saturday, June 6, 2020 - 11:52:44 AM
Last modification on : Thursday, September 9, 2021 - 9:38:07 AM
Contributor : Nicolas Ferré <>
Submitted on : Saturday, June 6, 2020 - 11:52:44 AM
Last modification on : Thursday, September 9, 2021 - 9:38:07 AM
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Aquilante_20.pdf
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Distributed under a Creative Commons Attribution 4.0 International License
Identifiers
- HAL Id : hal-02814121, version 1
- DOI : 10.1063/5.0004835
Collections
UNIV-AMU | UNIV-TLSE3 | LCPQ | ENS-LYON | UNIV-LYON1 | INC-CNRS | INSA-TOULOUSE | INSA-GROUPE | CNRS | UDL
Citation
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin Borin, et al.. Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (21), pp.214117. ⟨10.1063/5.0004835⟩. ⟨hal-02814121⟩
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