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.
| Original language | English |
|---|---|
| Pages (from-to) | 6933-6991 |
| Number of pages | 59 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 19 |
| Issue number | 20 |
| DOIs | |
| State | Published - Oct 24 2023 |
Funding
F.Aq., J.C.Z., and J.S.M. acknowledge the support of a fellowship from \u201CLa Caixa\u201D Foundation (ID 100010434), from the European Union\u2019s Horizon 2020 research and innovation programme under the Marie Sk\u0142odowska-Curie grant agreement No 847648, fellowship code \u201CLCF/BQ/PI20/11760022\u2033, and from the Spanish Ministerio de Ciencia e Innovacio\u0301n (MICINN) within the Unit of Excellence Mari\u0301a de Maeztu programme (CEX2019-000919-M) and Proyectos de Generacio\u0301n de conocimiento (PID2021-128490NA-I00). J.A. acknowledges support from the US Department of Energy, Office of Science, Basic Energy Sciences grants DE-SC0020169 (hyperfine coupling, NTOs) and DE-SC0001136 (X-ray spectroscopy of f-element compounds). S.B. acknowledges the Swiss National Science Foundation (SNSF) for the funding received through the Postdoc Mobility fellowship (Grant No. 199192). R.C., R.E.D., L.D.V., and D.P. acknowledge support provided by MIUR (Ministero dell\u2019Istruzione, dell\u2019Universita\u0300 e della Ricerca) grant \u201CDipartimento di Eccellenza 2018-2022\u201D. R.C.C. and M.L. acknowledge support from the Carl Trygger Foundation (Grant No. CTS-17:297). L.C. and D.R.S. acknowledge support from the Spanish Agencia Estatal de Investigacio\u0301n of the Ministerio de Ciencia e Innovacio\u0301n (MICINN) and the European Regional Development Fund (FEDER) through project No. PID2021-127199NB-I00. N.F.C., J.K.S. and L.B. thank the ERC (ERC-2019-STG-851504), the Royal Society (URF191320) and The Ministry of Defence for funding, and the Computational Shared Facility at the University of Manchester for computational resources and assistance. J.R.C. acknowledges the Zuckerman STEM leadership program for their support. S.C., B.N.C.T., P.D., T.A.V., and S.I.B. acknowledge support from the European Union\u2019s Horizon 2020 Research and Innovation Programme under the Marie Sk\u0142odowska-Curie Individual Fellowship (B.N.C.T. and S.C. Grant Agreement No. 101027796), from the Independent Research Fund Denmark-Natural Sciences, DFF-RP2 Grant No. 7014-00258B (S.C.), from the Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1) (S.I.B.) and from the European Cooperation in Science and Technology, COST Action CA18222, Attochem. R.E.D. and L.D.V. acknowledge the Italian Ministry of University and Research (MUR) for a \u201CBando PON 37 ciclo \u2013 REACT-EU FSE DM 1061\u201D grant. N.D. thanks Digital Research Alliance of Canada for CPU time via project BMH-491-09. C.d.G., A.S.M., R.B. and T.P.S. acknowledge PRACE for awarding access to JUWELS at GCS@FZJ, Germany, and financial support provided by the Spanish Ministerio de Ciencia, Innovacio\u0301n y Universidades (Projects RTI2018-095460-BI00, PID2020-113187GB-I00 and the Excellence Mari\u0301a de Maeztu grant MDM-2017-0767) and by the Generalitat de Catalunya (Projects 2017SGR13 and 2017-SGR629). M.G.D. and M.L. acknowledge support from the Foundation Olle Engkvist Byggma\u0308stare (Grant No. 183-0403). W.D. acknowledges funding from the European Union\u2019s Horizon Europe research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 101062864. A.K. acknowledges support from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) \u2013 SFB 1477 \u201CLight-Matter Interactions at Interfaces\u201D, project number 441234705. M.Kr. acknowledges support from NCBIR Grant No. PL-TW/VIII/1/2021. E.D.L. acknowledges kind support from Luis Seijo. S.L. thanks the National Science Foundation for financial support under grant no. CHE-2136142, as well as the Academy of Finland for financial support under project numbers 350282 and 353749. R.L. acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020) and the Swedish Research Council (VR, Grant No. 2020-03182). H.L. acknowledges the support by the National Science Foundation [grant number 2107923], Division of Chemistry. P.L.R. and A.A. acknowledge support from the European Centre of Excellence in Exascale Computing TREX, funded by the Horizon 2020 program of the European Union under grant no. 952165. I.C.D.M. acknowledges thesis funding from Nantes University. Y.N. acknowledges JSPS KAKENHI (Grant Nos. 19H02682 and 20K15230). M.Ol. and D.S.Ka. acknowledge the support by NSF grant CHE-SDM A (No. 2102619). M.Ol., D.S.Ka., M.H.R., N.F., M.F.G., and X.Y. acknowledge the EU funding within the MUR PNRR \u201CNational Center for Gene Therapy and Drugs based on RNA Technology\u201D (Project no. CN00000041 CN3 RNA). D.P. acknowledges the Italian Ministry of University and Research (MUR) for a \u201CRita Levi Montalcini\u201D grant (PGR18PJMBW), and Universita\u0300 di Siena for funding (F-CUR research support contribution). F.P., F.M., F.S., A.N. and M.Ga. acknowledge the Department of Energy-USA Federal Award No: DE-SC0022225. G.R., R.L. and I.F.G. acknowledge support from the Swedish Research Council (VR, Grant No. 2016-03398) and the Olle Engkvist foundation (grant 18-2006). M.R. and A.B. acknowledge the fundings through the \u201CQuantum for Life Center\u201D funded by the Novo Nordisk Foundation (grant NNF20OC0059939). M.R. and M.M. acknowledge support through ETH Research Grant ETH-43 20-2. D.C.S. acknowledges infrastructure support from the Operational Program Competitiveness 2014-2020, Axis 1, under POC/448/1/1 Research infrastructure projects for public R&D institutions/Sections F 2018, through the Research Center with Integrated Techniques for Atmospheric Aerosol Investigation in Romania (RECENT AIR) project, under grant agreement MySMIS no. 127324. R.S. acknowledges the support by the 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 under Contract DE-AC02-06CH11357. L.U. acknowledges the financial support of the research projects R-143-000-A65-133, A-8000709-00-00, and A-8000017-00-00 of the National University of Singapore. V.V. thanks eSSENCE@LU grant 7:3. D.W. acknowledges the Air Force Office of Scientific Research by grant no. FA9550-11-0078. D.Y. acknowledges the support by NSF grant CHE-1954723. J.P.Z. and L.Go. acknowledge the support from the Deutsche Forschungsgemeinschaft (SPP 2102, project GO 1059/8-2). The authors at the University of Vienna thank the Vienna Scientific Cluster for computer resources. The work carried out at the University of Minnesota and the University of Chicago was supported in part by the Air Force Office of Scientific Research by grant FA9550-20-1-0360, the National Science Foundation under grant CHE-2054723, the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award DE-SC0015997, and the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center, which is funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under award DE-SC0023383. The authors thank the Research Computing Center (RCC) at the University of Chicago and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for access to computational resources. The NOCI work used resources through the INCITE program of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The authors of the anisotropic exchange ab initio calculations thank the ASPIRE-1 cluster ( www.nscc.sg ) under the projects 11001278 and 51000267 and the HPC-NUS for computer resources. Part of the calculations were performed on computer resources provided by the Swedish National Infrastructure for Computing (SNIC), partially funded by the Swedish Research Council (grant 2018-05973), at the National Supercomputer Centre in Sweden (NSC, Linko\u0308ping University), UPPMAX (Uppsala University) and LUNARC (Lund University), and on the CNRS-IDRIS computer center IDRIS and the regional computer center CRIANN, under projects No. 91842 and No. 2007013, and using HPC resources from GENCI-IDRIS (Grant 2021-101353) and CCIPL/Glicid (Le centre de calcul intensif des Pays de la Loire). F.Aq., J.C.Z., and J.S.M. acknowledge the support of a fellowship from \u201CLa Caixa\u201D Foundation (ID 100010434), from the European Union\u2019s Horizon 2020 research and innovation programme under the Marie Sk\u0142odowska-Curie grant agreement No 847648, fellowship code \u201CLCF/BQ/PI20/11760022\u2033, and from the Spanish Ministerio de Ciencia e Innovacio\u0301n (MICINN) within the Unit of Excellence Mari\u0301a de Maeztu programme (CEX2019-000919-M) and Proyectos de Generacio\u0301n de conocimiento (PID2021-128490NA-I00). J.A. acknowledges support from the US Department of Energy, Office of Science, Basic Energy Sciences grants DE-SC0020169 (hyperfine coupling, NTOs) and DE-SC0001136 (X-ray spectroscopy of f-element compounds). S.B. acknowledges the Swiss National Science Foundation (SNSF) for the funding received through the Postdoc Mobility fellowship (Grant No. 199192). R.C., R.E.D., L.D.V., and D.P. acknowledge support provided by MIUR (Ministero dell\u2019Istruzione, dell\u2019Universita\u0300 e della Ricerca) grant \u201CDipartimento di Eccellenza 2018-2022\u201D. R.C.C. and M.L. acknowledge support from the Carl Trygger Foundation (Grant No. CTS-17:297). L.C. and D.R.S. acknowledge support from the Spanish Agencia Estatal de Investigacio\u0301n of the Ministerio de Ciencia e Innovacio\u0301n (MICINN) and the European Regional Development Fund (FEDER) through project No. PID2021-127199NB-I00. N.F.C., J.K.S. and L.B. thank the ERC (ERC-2019-STG-851504), the Royal Society (URF191320) and The Ministry of Defence for funding, and the Computational Shared Facility at the University of Manchester for computational resources and assistance. J.R.C. acknowledges the Zuckerman STEM leadership program for their support. S.C., B.N.C.T., P.D., T.A.V., and S.I.B. acknowledge support from the European Union\u2019s Horizon 2020 Research and Innovation Programme under the Marie Sk\u0142odowska-Curie Individual Fellowship (B.N.C.T. and S.C. Grant Agreement No. 101027796), from the Independent Research Fund Denmark-Natural Sciences, DFF-RP2 Grant No. 7014-00258B (S.C.), from the Deutsche Forschungsgemeinschaft (Grant No. BO 4915/1-1) (S.I.B.) and from the European Cooperation in Science and Technology, COST Action CA18222, Attochem. R.E.D. and L.D.V. acknowledge the Italian Ministry of University and Research (MUR) for a \u201CBando PON 37 ciclo - REACT-EU FSE DM 1061\u201D grant. N.D. thanks Digital Research Alliance of Canada for CPU time via project BMH-491-09. C.d.G., A.S.M., R.B. and T.P.S. acknowledge PRACE for awarding access to JUWELS at GCS@FZJ, Germany, and financial support provided by the Spanish Ministerio de Ciencia, Innovacio\u0301n y Universidades (Projects RTI2018-095460-BI00, PID2020-113187GB-I00 and the Excellence Mari\u0301a de Maeztu grant MDM-2017-0767) and by the Generalitat de Catalunya (Projects 2017SGR13 and 2017-SGR629). M.G.D. and M.L. acknowledge support from the Foundation Olle Engkvist Byggma\u0308stare (Grant No. 183-0403). W.D. acknowledges funding from the European Union\u2019s Horizon Europe research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 101062864. A.K. acknowledges support from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - SFB 1477 \u201CLight-Matter Interactions at Interfaces\u201D, project number 441234705. M.Kr. acknowledges support from NCBIR Grant No. PL-TW/VIII/1/2021. E.D.L. acknowledges kind support from Luis Seijo. S.L. thanks the National Science Foundation for financial support under grant no. CHE-2136142, as well as the Academy of Finland for financial support under project numbers 350282 and 353749. R.L. acknowledges financial support from the Knut and Alice Wallenberg Foundation (Grant No. KAW-2013.0020) and the Swedish Research Council (VR, Grant No. 2020-03182). H.L. acknowledges the support by the National Science Foundation [grant number 2107923], Division of Chemistry. P.L.R. and A.A. acknowledge support from the European Centre of Excellence in Exascale Computing TREX, funded by the Horizon 2020 program of the European Union under grant no. 952165. I.C.D.M. acknowledges thesis funding from Nantes University. Y.N. acknowledges JSPS KAKENHI (Grant Nos. 19H02682 and 20K15230). M.Ol. and D.S.Ka. acknowledge the support by NSF grant CHE-SDM A (No. 2102619). M.Ol., D.S.Ka., M.H.R., N.F., M.F.G., and X.Y. acknowledge the EU funding within the MUR PNRR \u201CNational Center for Gene Therapy and Drugs based on RNA Technology\u201D (Project no. CN00000041 CN3 RNA). D.P. acknowledges the Italian Ministry of University and Research (MUR) for a \u201CRita Levi Montalcini\u201D grant (PGR18PJMBW), and Universita\u0300 di Siena for funding (F-CUR research support contribution). F.P., F.M., F.S., A.N. and M.Ga. acknowledge the Department of Energy-USA Federal Award No: DE-SC0022225. G.R., R.L. and I.F.G. acknowledge support from the Swedish Research Council (VR, Grant No. 2016-03398) and the Olle Engkvist foundation (grant 18-2006). M.R. and A.B. acknowledge the fundings through the \u201CQuantum for Life Center\u201D funded by the Novo Nordisk Foundation (grant NNF20OC0059939). M.R. and M.M. acknowledge support through ETH Research Grant ETH-43 20-2. D.C.S. acknowledges infrastructure support from the Operational Program Competitiveness 2014-2020, Axis 1, under POC/448/1/1 Research infrastructure projects for public R&D institutions/Sections F 2018, through the Research Center with Integrated Techniques for Atmospheric Aerosol Investigation in Romania (RECENT AIR) project, under grant agreement MySMIS no. 127324. R.S. acknowledges the support by the 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 under Contract DE-AC02-06CH11357. L.U. acknowledges the financial support of the research projects R-143-000-A65-133, A-8000709-00-00, and A-8000017-00-00 of the National University of Singapore. V.V. thanks eSSENCE@LU grant 7:3. D.W. acknowledges the Air Force Office of Scientific Research by grant no. FA9550-11-0078. D.Y. acknowledges the support by NSF grant CHE-1954723. J.P.Z. and L.Go. acknowledge the support from the Deutsche Forschungsgemeinschaft (SPP 2102, project GO 1059/8-2). The authors at the University of Vienna thank the Vienna Scientific Cluster for computer resources. The work carried out at the University of Minnesota and the University of Chicago was supported in part by the Air Force Office of Scientific Research by grant FA9550-20-1-0360, the National Science Foundation under grant CHE-2054723, the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award DE-SC0015997, and the Catalyst Design for Decarbonization Center, an Energy Frontier Research Center, which is funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under award DE-SC0023383. The authors thank the Research Computing Center (RCC) at the University of Chicago and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for access to computational resources. The NOCI work used resources through the INCITE program of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The authors of the anisotropic exchange ab initio calculations thank the ASPIRE-1 cluster (www.nscc.sg) under the projects 11001278 and 51000267 and the HPC-NUS for computer resources. Part of the calculations were performed on computer resources provided by the Swedish National Infrastructure for Computing (SNIC), partially funded by the Swedish Research Council (grant 2018-05973), at the National Supercomputer Centre in Sweden (NSC, Linko\u0308ping University), UPPMAX (Uppsala University) and LUNARC (Lund University), and on the CNRS-IDRIS computer center IDRIS and the regional computer center CRIANN, under projects No. 91842 and No. 2007013, and using HPC resources from GENCI-IDRIS (Grant 2021-101353) and CCIPL/Glicid (Le centre de calcul intensif des Pays de la Loire).