The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Manni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland
2023
Abstract
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
Details
Title
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Author(s)
Manni, Giovanni Li ; Galvan, Ignacio Fdez. ; Alavi, Ali ; Aleotti, Flavia ; Aquilante, Francesco ; Autschbach, Jochen ; Avagliano, Davide ; Baiardi, Alberto ; Bao, Jie J. ; Battaglia, Stefano ; Birnoschi, Letitia ; Blanco-Gonzalez, Alejandro ; Bokarev, Sergey I. ; Broer, Ria ; Cacciari, Roberto ; Calio, Paul B. ; Carlson, Rebecca K. ; Couto, Rafael Carvalho ; Cerdan, Luis ; Chibotaru, Liviu F. ; Chilton, Nicholas F. ; Church, Jonathan Richard ; Conti, Irene ; Coriani, Sonia ; Cuellar-Zuquin, Juliana ; Daoud, Razan E. ; Dattani, Nike ; Decleva, Piero ; de Graaf, Coen ; Delcey, Mickael G. ; De Vico, Luca ; Dobrautz, Werner ; Dong, Sijia S. ; Feng, Rulin ; Ferre, Nicolas ; Filatov (Gulak), Michael ; Gagliardi, Laura ; Garavelli, Marco ; Gonzalez, Leticia ; Guan, Yafu ; Guo, Meiyuan ; Hennefarth, Matthew R. ; Hermes, Matthew R. ; Hoyer, Chad E. ; Huix-Rotllant, Miquel ; Jaiswal, Vishal Kumar ; Kaiser, Andy ; Kaliakin, Danil S. ; Khamesian, Marjan ; King, Daniel S. ; Kochetov, Vladislav ; Krosnicki, Marek ; Kumaar, Arpit Arun ; Larsson, Ernst D. ; Lehtola, Susi ; Lepetit, Marie-Bernadette ; Lischka, Hans ; Rios, Pablo Lopez ; Lundberg, Marcus ; Ma, Dongxia ; Mai, Sebastian ; Marquetand, Philipp ; Merritt, Isabella C. D. ; Montorsi, Francesco ; Morchen, Maximilian ; Nenov, Artur ; Vu Ha Anh Nguyen ; Nishimoto, Yoshio ; Oakley, Meagan S. ; Olivucci, Massimo ; Oppel, Markus ; Padula, Daniele ; Pandharkar, Riddhish ; Quan Manh Phung ; Plasser, Felix ; Raggi, Gerardo ; Rebolini, Elisa ; Reiher, Markus ; Rivalta, Ivan ; Roca-Sanjuan, Daniel ; Romig, Thies ; Safari, Arta Anushirwan ; Sanchez-Mansilla, Aitor ; Sand, Andrew M. ; Schapiro, Igor ; Scott, Thais R. ; Segarra-Marti, Javier ; Segatta, Francesco ; Sergentu, Dumitru-Claudiu ; Sharma, Prachi ; Shepard, Ron ; Shu, Yinan ; Staab, Jakob K. ; Straatsma, Tjerk P. ; Sorensen, Lasse Kragh ; Tenorio, Bruno Nunes Cabral ; Truhlar, Donald G. ; Ungur, Liviu ; Vacher, Morgane ; Veryazov, Valera ; Voss, Torben Arne ; Weser, Oskar ; Wu, Dihua ; Yang, Xuchun ; Yarkony, David ; Zhou, Chen ; Zobel, J. Patrick ; Lindh, Roland
Published in
Journal Of Chemical Theory And Computation
Volume
19
Issue
20
Pages
6933-6991
Date
2023-05-22
Publisher
Amer Chemical Soc, Washington
ISSN
1549-9618
1549-9626
1549-9626
Keywords
Other identifier(s)
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THEOS
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Scientific production and competences > STI - School of Engineering > IMX - Institute of Materials > THEOS - Laboratory of theory and simulation of materials
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Grant
"La Caixa" Foundation: 100010434
European Union: 847648
Spanish Ministerio de Ciencia e Innovacion (MICINN): CEX2019-000919-M
US Department of Energy, Office of Science, Basic Energy Sciences: DE-SC0020169
Swiss National Science Foundation (SNSF): 199192
MIUR (Ministero dell'Istruzione, dell'Universita` e della Ricerca) grant "Dipartimento di Eccellenza 2018-2022"
Carl Trygger Foundation: CTS-17:297
Spanish Agencia Estatal de Investigacion of the Ministerio de Ciencia e Innovacion (MICINN)
European Regional Development Fund (FEDER): PID2021-127199NB-I00
ERC: ERC-2019-STG-851504
Royal Society: URF191320
Ministry of Defence
Zuckerman STEM leadership program
European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Individual Fellowship: 101027796
Independent Research Fund Denmark-Natural Sciences, DFF-RP2: 7014-00258B
Deutsche Forschungsgemeinschaft: SPP 2102
European Cooperation in Science and Technology, COST Action, Attochem: CA18222
Digital Research Alliance of Canada: BMH-491-09
Spanish Ministerio de Ciencia, Innovacion y Universidades: RTI2018-095460-BI00
Generalitat de Catalunya: 2017SGR13
Foundation Olle Engkvist Byggmastare: 183-0403
European Union's Horizon Europe research and innovation programme under the Marie Sklodowska-Curie grant: 101062864
Deutsche Forschungsgemeinschaft (DFG, German Research Foundation): SFB 1477
NCBIR: PL-TW/VIII/1/2021
National Science Foundation: CHE-2054723
Academy of Finland: 350282
Knut and Alice Wallenberg Foundation: KAW2013.0020
Swedish Research Council (VR): 2018-05973
National Science Foundation, Division of Chemistry: 2107923
European Centre of Excellence in Exascale Computing TREX - Horizon 2020 program of the European Union: 952165
JSPS KAKENHI: 19H02682
NSF: CHE-1954723
EU funding within the MUR PNRR "National Center for Gene Therapy and Drugs based on RNA Technology": CN00000041 CN3 RNA
Italian Ministry of University and Research (MUR): PGR18PJMBW
Universita` di Siena
Department of Energy-USA Federal Award: DE-SC0022225
Olle Engkvist foundation: 18-2006
"Quantum for Life Center" - Novo Nordisk Foundation: NNF20OC0059939
ETH Research Grant: ETH-43 20-2
Operational Program Competitiveness 2014-2020, Axis 1: POC/448/1/1
US Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Gas Phase Chemical Physics program through Argonne National Laboratory: DE-AC02-06CH11357
National University of Singapore: R-143-000A65-133
Air Force Office of Scientific Research: FA9550-11-0078
U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences: DE-SC0015997
Catalyst Design for Decarbonization Center, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES): DE-SC0023383
Office of Science of the U.S. Department of Energy: DE-AC05-00OR22725
ASPIRE-1 cluster: 11001278
Swedish Research Council: 2018-05973
regional computer center CRIANN: 91842
GENCI-IDRIS: 2021-101353
Ministry of University and Research (MUR): Bando PON37 ciclo-REACT-EU FSEDM1061
Nantes University
Formas: 2020-03182
Marie Curie Actions (MSCA): 101062864
Swedish Research Council: 2020-03182
U.S. Department of Energy (DOE): DE-SC0020169
European Union: 847648
Spanish Ministerio de Ciencia e Innovacion (MICINN): CEX2019-000919-M
US Department of Energy, Office of Science, Basic Energy Sciences: DE-SC0020169
Swiss National Science Foundation (SNSF): 199192
MIUR (Ministero dell'Istruzione, dell'Universita` e della Ricerca) grant "Dipartimento di Eccellenza 2018-2022"
Carl Trygger Foundation: CTS-17:297
Spanish Agencia Estatal de Investigacion of the Ministerio de Ciencia e Innovacion (MICINN)
European Regional Development Fund (FEDER): PID2021-127199NB-I00
ERC: ERC-2019-STG-851504
Royal Society: URF191320
Ministry of Defence
Zuckerman STEM leadership program
European Union's Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Individual Fellowship: 101027796
Independent Research Fund Denmark-Natural Sciences, DFF-RP2: 7014-00258B
Deutsche Forschungsgemeinschaft: SPP 2102
European Cooperation in Science and Technology, COST Action, Attochem: CA18222
Digital Research Alliance of Canada: BMH-491-09
Spanish Ministerio de Ciencia, Innovacion y Universidades: RTI2018-095460-BI00
Generalitat de Catalunya: 2017SGR13
Foundation Olle Engkvist Byggmastare: 183-0403
European Union's Horizon Europe research and innovation programme under the Marie Sklodowska-Curie grant: 101062864
Deutsche Forschungsgemeinschaft (DFG, German Research Foundation): SFB 1477
NCBIR: PL-TW/VIII/1/2021
National Science Foundation: CHE-2054723
Academy of Finland: 350282
Knut and Alice Wallenberg Foundation: KAW2013.0020
Swedish Research Council (VR): 2018-05973
National Science Foundation, Division of Chemistry: 2107923
European Centre of Excellence in Exascale Computing TREX - Horizon 2020 program of the European Union: 952165
JSPS KAKENHI: 19H02682
NSF: CHE-1954723
EU funding within the MUR PNRR "National Center for Gene Therapy and Drugs based on RNA Technology": CN00000041 CN3 RNA
Italian Ministry of University and Research (MUR): PGR18PJMBW
Universita` di Siena
Department of Energy-USA Federal Award: DE-SC0022225
Olle Engkvist foundation: 18-2006
"Quantum for Life Center" - Novo Nordisk Foundation: NNF20OC0059939
ETH Research Grant: ETH-43 20-2
Operational Program Competitiveness 2014-2020, Axis 1: POC/448/1/1
US Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Gas Phase Chemical Physics program through Argonne National Laboratory: DE-AC02-06CH11357
National University of Singapore: R-143-000A65-133
Air Force Office of Scientific Research: FA9550-11-0078
U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences: DE-SC0015997
Catalyst Design for Decarbonization Center, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES): DE-SC0023383
Office of Science of the U.S. Department of Energy: DE-AC05-00OR22725
ASPIRE-1 cluster: 11001278
Swedish Research Council: 2018-05973
regional computer center CRIANN: 91842
GENCI-IDRIS: 2021-101353
Ministry of University and Research (MUR): Bando PON37 ciclo-REACT-EU FSEDM1061
Nantes University
Formas: 2020-03182
Marie Curie Actions (MSCA): 101062864
Swedish Research Council: 2020-03182
U.S. Department of Energy (DOE): DE-SC0020169
Record creation date
2024-02-14