{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Li Manni G"],"funding":["National University of Singapore","H2020 Marie Sklodowska-Curie Actions","Narodowe Centrum Badan i Rozwoju","“la Caixa” Foundation","Knut och Alice Wallenbergs Stiftelse","European Commission","Università degli Studi di Siena","Stiftelsen Olle Engkvist Byggmästare","Generalitat de Catalunya","Academy of Finland","Danmarks Frie Forskningsfond","Deutsche Forschungsgemeinschaft","Carl Tryggers Stiftelse för Vetenskaplig Forskning","European Research Council","Horizon 2020 Framework Programme","Nantes University","Novo Nordisk Fonden","Alliance de recherche numérique du Canada","National Science Foundation","ETH Zürich Foundation","Vetenskapsrådet","Ministry of Defence","Ministero dell&apos;Istruzione, dell&apos;Università e della Ricerca","European Cooperation in Science and Technology","Royal Society","Ministero dell&apos;Università e della Ricerca","U.S. Department of Energy","Swiss National Science Foundation","Ministerio de Ciencia, Innovación y Universidades","Ministerul Cercetarii, Inovarii si Digitalizarii","Ministerio de Ciencia e Innovación","Air Force Office of Scientific Research","European Regional Development Fund","Japan Society for the Promotion of Science"],"pagination":["6933-6991"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10601490"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["19(20)"],"pubmed_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."],"journal":["Journal of chemical theory and computation"],"pubmed_title":["The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry."],"pmcid":["PMC10601490"],"funding_grant_id":["199192","CHE-2054723","MDM-2017-0767","CHE-2136142","2017SGR13","A-8000017-00-00","NNF20OC0059939","DE-AC05-00OR22725","PID2021-128490NA-I00","PL-TW/VIII/1/2021","441234705","18-2006","2016-03398","PID2021-127199NB-I00","952165","POC/448/1/1","GO 1059/8-2","101062864","CEX2019-000919-M","CHE-1954723","ETH-43 20-2","2107923","BO 4915/1-1","2020-03182","CA18222","URF191320","851504","DE-SC0023383","100010434","19H02682","ERC-2019-STG-851504","DE-SC0001136","FA9550-11-0078","CTS-17:297","353749","183-0403","127324.","LCF/BQ/PI20/11760022","20K15230","350282","R-143-000-A65-133","101027796","A-8000709-00-00","2017-SGR629","DE-SC0020169","BMH-491-09","DE-SC0022225","7014-00258B","KAW-2013.0020","2102619","DE-SC0015997","CN00000041","A9550-20-1-0360","DE-AC02-06CH11357","PID2020-113187GB-I00","RTI2018-095460-B-I00","PGR18PJMBW"],"pubmed_authors":["Lundberg M","Dattani N","Aquilante F","Kochetov V","Nishimoto Y","Gonzalez L","Truhlar DG","Guo M","Garavelli M","Sorensen LK","Shu Y","Khamesian M","Oakley MS","Daoud RE","Zobel JP","Birnoschi L","Lischka H","Lopez Rios P","Merritt ICD","Rebolini E","Fdez Galvan I","Conti I","Broer R","Sergentu DC","Feng R","Jaiswal VK","Mai S","King DS","Olivucci M","Reiher M","Nguyen VHA","Kaiser A","Calio PB","Krosnicki M","Sand AM","Hennefarth MR","Schapiro I","Carvalho Couto R","Zhou C","Bao JJ","Padula D","Segarra-Marti J","Pandharkar R","Ferre N","Ungur L","Hermes MR","Cacciari R","Lindh R","Decleva P","Phung QM","Scott TR","Bokarev SI","Delcey MG","Kaliakin DS","Dobrautz W","Weser O","Autschbach J","Church JR","Blanco-Gonzalez A","Chibotaru LF","Wu D","Aleotti F","Lepetit MB","Dong SS","Sanchez-Mansilla A","Safari AA","Kumaar AA","Raggi G","de Graaf C","Sharma P","Battaglia S","Hoyer CE","Carlson RK","Oppel M","Plasser F","Vacher M","Yang X","Straatsma TP","Cerdan L","Segatta F","Gagliardi L","Filatov Gulak M","Alavi A","Avagliano D","Roca-Sanjuan D","De Vico L","Chilton NF","Shepard R","Rivalta I","Yarkony D","Li Manni G","Romig T","Veryazov V","Montorsi F","Cuellar-Zuquin J","Baiardi A","Lehtola S","Coriani S","Voß TA","Marquetand P","Tenorio BNC","Guan Y","Huix-Rotllant M","Larsson ED","Ma D","Morchen M","Nenov A","Staab JK"],"additional_accession":[]},"is_claimable":false,"name":"The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry.","description":"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.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Oct","modification":"2026-06-05T04:57:50.285Z","creation":"2026-05-13T14:29:03.156Z"},"accession":"S-EPMC10601490","cross_references":{"pubmed":["37216210"],"doi":["10.1021/acs.jctc.3c00182"]}}