The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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.
WOS:001049599400001
2023-05-22
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Funder | Grant Number |
"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 |