{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T14:04:14Z","timestamp":1784037854004,"version":"3.55.0"},"reference-count":139,"publisher":"American Chemical Society (ACS)","issue":"13","license":[{"start":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T00:00:00Z","timestamp":1781568000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2024-161519NB-I00"],"award-info":[{"award-number":["PID2024-161519NB-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004189","name":"Max-Planck-Gesellschaft","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004189","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2026,7,14]]},"DOI":"10.1021\/acs.jctc.6c00620","type":"journal-article","created":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T17:26:32Z","timestamp":1781630792000},"page":"6572-6583","source":"Crossref","is-referenced-by-count":0,"title":["Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4799-2986","authenticated-orcid":true,"given":"Luca","family":"Bonfirraro","sequence":"first","affiliation":[{"name":"Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart 70569, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5503-1195","authenticated-orcid":true,"given":"Oskar","family":"Weser","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart 70569, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3841-7330","authenticated-orcid":true,"given":"Carmen J.","family":"Calzado","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Universidad de Sevilla, c\/Profesor Garc\u00eda Gonz\u00e1lez, s\/n., Sevilla 41012, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vincent","family":"Robert","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie Quantique de Strasbourg, Institut de Chimie de Strasbourg, CNRS\/Universit\u00e9 de Strasbourg, 4 rue Blaise Pascal, Strasbourg 67000, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3666-3880","authenticated-orcid":true,"given":"Giovanni","family":"Li Manni","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart 70569, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,16]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ja002658i"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.9b00748"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/35010088"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ic702403h"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ja00058a027"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.119.217202"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-024-01718-3"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/35044035"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1126\/science.252.5012.1501"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.640361"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP03259C"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ic1014253"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jp9711757"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.69.094435"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.97.087003"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20010417)7:8<1796::AID-CHEM17960>3.0.CO;2-Y"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3765(20020104)8:1<277::AID-CHEM277>3.0.CO;2-D"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.69.2863"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.48.10345"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.478295"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.1449459"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1063\/1.1638734"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/1.2883981"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/1.2883976"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1524\/zpch.2010.6125"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.aop.2010.09.012"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-032210-103338"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.3695642"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.4939000"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01118"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.4976644"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.5129672"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00903"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26476"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.68.195116"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.1679199"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(83)85011-3"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00407"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.4955109"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.4992127"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00900"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01028"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.5044503"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01255"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00536"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01200"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26518"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00081"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.4869192"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00385"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01292"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.3611401"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01009"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b02077"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00222"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00067"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00536"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00376"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00059"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.3193710"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.877165"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.5108908"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.4920975"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.4932595"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00546"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01190"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00589"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26454"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00936"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6c00379"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c05109"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01462"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1063\/1.5140086"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2020.1802072"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.3629454"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.843730"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1063\/1.4900878"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00714"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00166"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.1c00417"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c01270"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1063\/1.4890660"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-042018-052416"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00134"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1063\/1.4997480"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1063\/1.4951684"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/ct500483t"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00471"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(93)80104-H"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/cr300500z"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/ic9507631"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1039\/C3DT53168F"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201402224"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/ja00042a016"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c01338"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00104-3"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.101.217201"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/ic701758x"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-56453-1"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.5.48"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005754"},{"key":"ref102\/cit102","doi-asserted-by":"crossref","unstructured":"Li Manni, G.; Guther, K.; Ma, D.; Dobrautz, W.\n                      Quantum Chemistry and Dynamics of Excited States\n                      ; John Wiley & Sons, Ltd, 2020, pp. 133\u2013203.","DOI":"10.1002\/9781119417774.ch6"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1063\/1.455063"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24221"},{"key":"ref139\/cit139","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.15003416\/v1"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.22.206"},{"key":"ref106\/cit106","volume-title":"LUCIA \u2013 A Configuration Interaction and Coupled Cluster Program","author":"Olsen J."},{"key":"ref107\/cit107","unstructured":"Li Manni, G.\n                      New Methods to Treat Strongly Correlated Systems\n                      ; Ph.D. thesis, University of Geneva, 2013."},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1007\/s10852-009-9116-2"},{"key":"ref109\/cit109","volume-title":"Atomic Many-Body Theory","volume":"3","author":"Lindgren I.","year":"2012"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560120819"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560140803"},{"key":"ref112\/cit112","doi-asserted-by":"crossref","unstructured":"Paldus, J.\n                      The Unitary Group for the Evaluation of Electronic Energy Matrix Elements\n                      ; Hinze, J. Eds. Springer: Berlin Heidelberg, 1981, pp. 1\u201350.","DOI":"10.1007\/978-3-642-93163-5_1"},{"key":"ref113\/cit113","unstructured":"Weser, O.; Dobrautz, W.; Li Manni, G. (Unpublished work)."},{"key":"ref114\/cit114","unstructured":"Li Manni, G.\n                      QUANTUM ANAMORPHOSIS: A Quantum CheEmical Strategy Towards the Rationalization and Prediction of Magnetic Interactions in Polynuclear Transition Metal Clusters\n                      ; Habilitation thesis, University of Stuttgart, 2024. https:\/\/rds-stg.ibs-bw.de\/link?kid=1899104100."},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01013"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c00397"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1039\/D4FD00061G"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01318"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01132"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c01264"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1145\/355744.355749"},{"key":"ref122\/cit122","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00182"},{"key":"ref123\/cit123","unstructured":"Ben Amor, N.; Maynau, D.; Pitarch-Ruiz, J.V.; Monari, A.; Sophie, H.\n                      Cost_package\n                      ; GitHub, http:\/\/github.com\/LCPQ\/Cost_package."},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1063\/1.3302277"},{"key":"ref125\/cit125","unstructured":"Spencer, J.\n                      pyblock\n                      ; https:\/\/github.com\/jsspencer\/pyblock, (accessed 18 May 2026)."},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1007\/BF01120130"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1007\/BF01114922"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1063\/1.4735018"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)00438-A"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1063\/1.481093"},{"key":"ref131\/cit131","doi-asserted-by":"publisher","DOI":"10.1063\/1.4986963"},{"key":"ref132\/cit132","volume-title":"Molecular Magnetism","author":"Kahn O.","year":"1993"},{"key":"ref133\/cit133","doi-asserted-by":"publisher","DOI":"10.1063\/1.3185506"},{"key":"ref134\/cit134","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.201001033"},{"key":"ref135\/cit135","doi-asserted-by":"publisher","DOI":"10.1063\/1.3378023"},{"key":"ref136\/cit136","doi-asserted-by":"publisher","DOI":"10.1021\/ic401078z"},{"key":"ref137\/cit137","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP03234F"},{"key":"ref138\/cit138","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00591"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c00620","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c00620","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T13:09:16Z","timestamp":1784034556000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.6c00620"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,16]]},"references-count":139,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2026,7,14]]}},"alternative-id":["10.1021\/acs.jctc.6c00620"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.6c00620","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15001030\/v2","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.15001030\/v1","asserted-by":"object"}]},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,16]]}}}