Journal articles
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Francesco Aquilante
Jochen Autschbach
1
Rebecca K. Carlson
2
Liviu Chibotaru
3
Mickaël G. Delcey
4
Luca de Vico
Ignacio Fdez. Galván
Nicolas Ferré
5
Luis Manuel Frutos
Laura Gagliardi
6
Angelo Giussani
7
Chad E. Hoyer
Giovanni Li Manni
8
Hans Lischka
9
Dongxia Ma
Per Åke Malmqvist
10
Thomas Müller
11
Artur Nenov
12
Massimo Olivucci
13
Thomas Bondo Pedersen
14
Daoling Peng
Felix Plasser
Ben Pritchard
1
Markus Reiher
15
Ivan Rivalta
16
Igor Schapiro
Javier Segarra-Martí
Michael Stenrup
Donald G. Truhlar
17
Liviu Ungur
18
Alessio Valentini
19
Steven Vancoillie
Valera Veryazov
Victor P. Vysotskiy
Oliver Weingart
Felipe Zapata
Roland Lindh
4
Francesco Aquilante
Author
Jochen Autschbach 1
Author
Rebecca K. Carlson 2
Author
Liviu Chibotaru 3
Author
Mickaël G. Delcey 4
Author
Luca de Vico
Author
Ignacio Fdez. Galván
Author
Nicolas Ferré 5
Author IdHAL : nicolas-ferre ORCID : https://orcid.org/0000-0002-5583-8834 ResearcherId : http://www.researcherid.com/rid/K-8228-2012
Thomas Müller 11
Author
Artur Nenov 12
Author
Massimo Olivucci 13
Author
Thomas Bondo Pedersen 14
Author
Ivan Rivalta 16
Author IdHAL : ivan-rivalta ORCID : https://orcid.org/0000-0002-1208-602X
Igor Schapiro
Author
Javier Segarra-Martí
Author
Michael Stenrup
Author
Donald G. Truhlar 17
Author
Liviu Ungur 18
Author
Alessio Valentini 19
Author
Steven Vancoillie
Author
Roland Lindh 4
Author
1
Department of Chemistry [Buffalo] (359 Natural Sciences ComplexUniversity at Buffalo, The State University of New YorkBuffalo, NY 14260-3000 - United States)
- SUNY Buffalo - University at Buffalo [SUNY] (12 Capen Hall, Buffalo, New York 14260-1660 - United States)
- SUNY - State University of New York (United States)
2
UFSC - Universidade Federal de Santa Catarina = Federal University of Santa Catarina [Florianópolis] (R. Eng. Agronômico Andrei Cristian Ferreira, s/n - Trindade, Florianópolis - SC, 88040-900 - Brazil)
3
INPAC - Institute for Nanoscale Physics and Chemistry (Katholieke Universiteit Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium - Belgium)
- UCL - Université Catholique de Louvain = Catholic University of Louvain (Place de l'Université 1 - 1348 Louvain-La-Neuve - Belgium)
4
Department of Chemistry-Angstrom, the Theoretical Chemistry Programme (PO Box 518 S-75120 Uppsala - Sweden)
- Uppsala University (Box 256, SE-751 05 Uppsala - Sweden)
5
ICR - Institut de Chimie Radicalaire (Avenue Escadrille Normandie-Niemen
Service D42
13397 Marseille cedex 20 - France)
- INC - Institut de Chimie du CNRS (3 Rue Michel-Ange 75 016 Paris - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7273 (France)
- AMU - Aix Marseille Université : UMR7273 (Aix-Marseille Université Jardins du Pharo 58 Boulevard Charles Livon 13284 Marseille cedex 7 - France)
6
Department of Chemistry, Supercomputing Institute, and Chemical Theory Center (207 Pleasant Street SE, Minneapolis, Minnesota 55455 - United States)
- UMN - University of Minnesota [Twin Cities] (Minneapolis/St.Paul - United States)
- University of Minnesota System (United States)
7
Production,Landscape,Agroenergy (Italy)
- University of Milan (Via Festa del Perdono 7 20122 Milano - Italy)
8
CAU - China Agricultural University (17 Tsinghua East Road, Beijing, 100083, P. R. China - China)
9
Institute for theoretical Chemistry (1090;Vienna - Austria)
- University of Vienna [Vienna] (Universitätsring 1, 1010 Wien - Austria)
10
Division of Theoretical Chemistry, ( Lund University, Box 124, 22100 Lund - Sweden)
11
Raymond and Beverly Sackler Faculty of Exact Sciences (Tel Aviv University Tel Aviv 69978 Israel - Israel)
- Tel Aviv University [Tel Aviv] (P.O. Box 39040, Tel Aviv 6997801 - Israel)
12
Dipartimento di Chimica, "G.Ciamician" Università di Bologna (Italy)
- UNIBO - Alma Mater Studiorum Università di Bologna [Bologna] (Via Zamboni, 33 - 40126 Bologna - Italy)
13
Dipartimento di Chimica (Italy)
- UNISI - Università degli Studi di Siena = University of Siena (Rettorato - Via Banchi di Sotto 55 - 53100 Siena - Italy)
14
AAU - Aalborg University [Denmark] (Fredrik Bajers Vej 5, P.O. Box 159, DK - 9100 Aalborg, Denmark - Denmark)
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
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)
- INC - Institut de Chimie du CNRS (3 Rue Michel-Ange 75 016 Paris - France)
17
UMN - University of Minnesota [Twin Cities] (Minneapolis/St.Paul - United States)
- University of Minnesota System (United States)
18
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)
19
Vitrociset S.p.a. (France)
Abstract : In this report we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas–Kroll–Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MCPDFT
method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm . Further, a module to run molecular dynamics simulations is added and two surface hopping algorithms are included to enable nonadiabatic calculations. Finally, we report on the subject of improvements with respects to alternative file options and parallelization
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Journal articles
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https://hal-amu.archives-ouvertes.fr/hal-01409053
Contributor : Nicolas Ferré Connect in order to contact the contributor
Submitted on : Tuesday, August 28, 2018 - 4:32:20 PM
Last modification on : Tuesday, December 14, 2021 - 8:42:06 AM
Long-term archiving on: : Thursday, November 29, 2018 - 3:54:44 PM
Contributor : Nicolas Ferré Connect in order to contact the contributor
Submitted on : Tuesday, August 28, 2018 - 4:32:20 PM
Last modification on : Tuesday, December 14, 2021 - 8:42:06 AM
Long-term archiving on: : Thursday, November 29, 2018 - 3:54:44 PM
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- HAL Id : hal-01409053, version 1
- DOI : 10.1002/jcc.24221
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UNIV-AMU | HAL-CHIMIE-ENSLYON | CNRS | INC-CNRS | UNIV-LYON1 | ENS-LYON | UDL
Citation
Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu Chibotaru, Mickaël G. Delcey, et al.. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.506 - 541. ⟨10.1002/jcc.24221⟩. ⟨hal-01409053⟩
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