{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T14:18:47Z","timestamp":1789395527513,"version":"build-2803163510"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T00:00:00Z","timestamp":1787270400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T00:00:00Z","timestamp":1787270400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T00:00:00Z","timestamp":1787270400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0022572"],"award-info":[{"award-number":["DE-SC0022572"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,14]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Lanthanide molecular magnets are promising candidates for quantum information technologies, but their discovery is limited by the computational cost of accurately predicting their electronic and magnetic properties. Multireference methods provide the required accuracy, yet their application at scale has been hindered by the need to manually select the model space (the states considered in the spin\u2013orbit treatment). We present an automated multireference workflow for single-lanthanide complexes, based on complete active space wave functions followed by state-interaction spin\u2013orbit (SISO) coupling. Its central feature is an iterative protocol for constructing the SISO model space, which enables reliable and reproducible calculations across diverse coordination environments. Benchmark calculations on lanthanide hexachlorides show that including spin\u2013orbit-free states up to approximately 5 eV above the ground state reproduces experimental ligand-field splittings with mean absolute errors of 100\u2013200 cm\u20131 across the lanthanide series. We further examine how the model-space size affects magnetic anisotropy and g-tensors in representative dysprosium- and erbium-based single-ion magnets and in the [Ln(DOTA)(H2O)]\u2212 family. Finally, we apply the protocol to 299 lanthanide complexes to generate a consistent data set of ligand-field splittings, g-tensors, magnetic axes, and approximate barriers to magnetization reversal. This work establishes a practical framework for high-throughput multireference calculations and data generation for lanthanide molecular magnets.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01565","type":"journal-article","created":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T15:20:07Z","timestamp":1787412007000},"page":"11052-11061","source":"Crossref","is-referenced-by-count":0,"title":["High-Throughput\nMultireference Calculations of Magnetic\nProperties of Lanthanide Complexes"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-7040-734X","authenticated-orcid":true,"given":"Joshua","family":"Zhou","sequence":"first","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6048-4981","authenticated-orcid":true,"given":"Bhavnesh","family":"Jangid","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7807-2950","authenticated-orcid":true,"given":"Matthew R.","family":"Hermes","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5227-1396","authenticated-orcid":true,"given":"Laura","family":"Gagliardi","sequence":"additional","affiliation":[{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]},{"name":"University of Chicago , , , ,","place":["Chicago, Illinois, United States, 60637"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,21]]},"reference":[{"key":"2026091409075518600_cit1","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1038\/365141a0","article-title":"Magnetic bistability\nin a metal-ion cluster","volume":"365","author":"Sessoli","year":"1993","journal-title":"Nature"},{"key":"2026091409075518600_cit2","doi-asserted-by":"publisher","first-page":"2300367","DOI":"10.1002\/qute.202300367","article-title":"Magnetic Molecules as Building Blocks for Quantum Technologies","volume":"8","author":"Moreno-Pineda","year":"2025","journal-title":"Adv. Quantum Technol."},{"key":"2026091409075518600_cit3","doi-asserted-by":"publisher","first-page":"11445","DOI":"10.1002\/anie.201705426","article-title":"A Dysprosium Metallocene\nSingle-Molecule Magnet Functioning\nat the Axial Limit","volume":"56","author":"Guo","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026091409075518600_cit4","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1038\/nature23447","article-title":"Molecular\nmagnetic hysteresis at 60 K in dysprosocenium","volume":"548","author":"Goodwin","year":"2017","journal-title":"Nature"},{"key":"2026091409075518600_cit5","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1126\/science.abl5470","article-title":"Ultrahard magnetism\nfrom mixed-valence dilanthanide complexes with metal-metal bonding","volume":"375","author":"Gould","year":"2022","journal-title":"Science"},{"key":"2026091409075518600_cit6","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1038\/s41586-025-09138-0","article-title":"Soft magnetic\nhysteresis in a dysprosium amide\u2013alkene complex up to 100 K","volume":"643","author":"Emerson-King","year":"2025","journal-title":"Nature"},{"key":"2026091409075518600_cit7","doi-asserted-by":"publisher","first-page":"18714","DOI":"10.1021\/jacs.4c06250","article-title":"Coercive Fields\nExceeding 30 T in the Mixed-Valence\nSingle-Molecule Magnet (CpiPr5)2 Ho2 I3","volume":"146","author":"Kwon","year":"2024","journal-title":"J. Am. Chem. Soc."},{"key":"2026091409075518600_cit8","doi-asserted-by":"publisher","first-page":"2097","DOI":"10.1021\/acs.inorgchem.5b00089","article-title":"Design\nCriteria for High-Temperature Single-Molecule Magnets","volume":"54","author":"Chilton","year":"2015","journal-title":"Inorg. Chem."},{"key":"2026091409075518600_cit9","doi-asserted-by":"publisher","first-page":"4567","DOI":"10.1039\/D2CS00705C","article-title":"Spin\u2013phonon\ncoupling and magnetic relaxation\nin single-molecule magnets","volume":"52","author":"Kragskow","year":"2023","journal-title":"Chem. Soc. Rev."},{"key":"2026091409075518600_cit10","doi-asserted-by":"publisher","first-page":"12720","DOI":"10.1002\/anie.202003399","article-title":"Magnetic\nAnisotropy in Divalent Lanthanide Compounds","volume":"59","author":"Zhang","year":"2020","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026091409075518600_cit11","doi-asserted-by":"publisher","first-page":"20086","DOI":"10.1039\/c1cp22689d","article-title":"Magnetic anisotropy in the excited states of low symmetry\nlanthanide complexes","volume":"13","author":"Ungur","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026091409075518600_cit12","doi-asserted-by":"publisher","first-page":"7600","DOI":"10.1021\/acs.inorgchem.5b01209","article-title":"Design of Single-Molecule\nMagnets: Insufficiency of the Anisotropy Barrier as the Sole Criterion","volume":"54","author":"Pedersen","year":"2015","journal-title":"Inorg. Chem."},{"key":"2026091409075518600_cit13","doi-asserted-by":"publisher","first-page":"13633","DOI":"10.1021\/jacs.1c05068","article-title":"A Complete Ab Initio\nView of Orbach and Raman Spin\u2013Lattice\nRelaxation in a Dysprosium Coordination Compound","volume":"143","author":"Briganti","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"2026091409075518600_cit14","doi-asserted-by":"publisher","first-page":"22965","DOI":"10.1021\/jacs.2c08876","article-title":"Unraveling the Contributions\nto Spin\u2013Lattice\nRelaxation in Kramers Single-Molecule Magnets","volume":"144","author":"Mondal","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"2026091409075518600_cit15","doi-asserted-by":"publisher","first-page":"aeb3868","DOI":"10.1126\/sciadv.aeb3868","article-title":"A unified\nab initio theory of spin-phonon relaxation and decoherence uncovers\nfast dephasing in magnetic molecules","volume":"12","author":"Lunghi","year":"2026","journal-title":"Sci. Adv."},{"key":"2026091409075518600_cit16","doi-asserted-by":"publisher","first-page":"arXiv:2604.03019","DOI":"10.48550\/arXiv.2604.03019","article-title":"Maximizing\nthe magnetic anisotropy of Dy complexes by fine tuning organic ligands:\nA systematic multireference high-throughput exploration of over 30k\nmolecules","author":"Frangoulis","year":"2026","journal-title":"arXiv"},{"key":"2026091409075518600_cit17","doi-asserted-by":"publisher","first-page":"arXiv:2602.23230","DOI":"10.48550\/arXiv.2602.23230","article-title":"Efficient training\nof generative models from multireference simulations and its application\nto the design of Dy complexes with large magnetic anisotropy","author":"Khatibi","year":"2026","journal-title":"arXiv"},{"key":"2026091409075518600_cit18","doi-asserted-by":"publisher","first-page":"7685","DOI":"10.1039\/D2SC01022D","article-title":"Electronic structure of strongly\ncorrelated systems: recent developments in multiconfiguration pair-density\nfunctional theory and multiconfiguration nonclassical-energy functional\ntheory","volume":"13","author":"Zhou","year":"2022","journal-title":"Chem. Sci."},{"key":"2026091409075518600_cit19","doi-asserted-by":"publisher","first-page":"17028","DOI":"10.1039\/D4CP01129E","article-title":"Coupled-cluster treatment of complex open-shell systems:\nthe case of single-molecule magnets","volume":"26","author":"Alessio","year":"2024","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026091409075518600_cit20","doi-asserted-by":"publisher","first-page":"4225","DOI":"10.1021\/acs.jctc.1c00430","article-title":"Equation-of-Motion\nCoupled-Cluster Protocol for Calculating\nMagnetic Properties: Theory and Applications to Single-Molecule Magnets","volume":"17","author":"Alessio","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2026091409075518600_cit21","doi-asserted-by":"publisher","first-page":"055126","DOI":"10.1103\/j2fd-szjx","article-title":"Coupled-cluster approach\nto vibronic effects in resonant inelastic x-ray scattering of quantum\nmaterials: Application to a 5d1 rhenium\noxide","volume":"114","author":"Matsuzaki","year":"2026","journal-title":"Phys. Rev. B"},{"key":"2026091409075518600_cit22","doi-asserted-by":"publisher","first-page":"8459","DOI":"10.1021\/acs.jpca.3c04134","article-title":"State-Interaction\nApproach for Evaluating g -Tensors within EOM-CC\nand RAS-CI Frameworks: Theory and Benchmarks","volume":"127","author":"Ka\u0308hler","year":"2023","journal-title":"J. Phys. Chem. A"},{"key":"2026091409075518600_cit23","doi-asserted-by":"publisher","first-page":"9631","DOI":"10.1021\/acs.jctc.5c01336","article-title":"Density Matrix Embedding\nTheory-Based Multiconfigurational Quantum Chemistry Approach to Lanthanide\nSingle-Ion Magnets","volume":"21","author":"Ai","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026091409075518600_cit24","doi-asserted-by":"publisher","first-page":"9007","DOI":"10.1039\/d1cp05469d","article-title":"Study of the most relevant\nspin-orbit\ncoupling descriptions of magnetic excitations in a series of lanthanide\ncomplexes","volume":"24","author":"Rao","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026091409075518600_cit25","doi-asserted-by":"publisher","first-page":"11468","DOI":"10.1039\/D5CS00493D","article-title":"Ab initio electronic structure calculations of lanthanide\nsingle-molecule magnets; a practical guide","volume":"54","author":"Chilton","year":"2025","journal-title":"Chem. Soc. Rev."},{"key":"2026091409075518600_cit26","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","article-title":"A complete\nactive space SCF method\n(CASSCF) using a density matrix formulated super-CI approach","volume":"48","author":"Roos","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2026091409075518600_cit27","doi-asserted-by":"publisher","first-page":"2384","DOI":"10.1063\/1.441359","article-title":"The complete\nactive space SCF (CASSCF) method in a Newton\u2013Raphson formulation\nwith application to the HNO molecule","volume":"74","author":"Siegbahn","year":"1981","journal-title":"J. Chem.\nPhys."},{"key":"2026091409075518600_cit28","doi-asserted-by":"publisher","first-page":"761","DOI":"10.1038\/s41570-022-00424-3","article-title":"Computational design\nof magnetic molecules and their\nenvironment using quantum chemistry, machine learning and multiscale\nsimulations","volume":"6","author":"Lunghi","year":"2022","journal-title":"Nat. Rev. Chem."},{"key":"2026091409075518600_cit29","doi-asserted-by":"publisher","first-page":"4592","DOI":"10.1021\/acs.chemrev.5c00866","article-title":"Multireference\nMethods for Chemistry and Materials Science: Automated Active Spaces,\nEfficient Dynamic Correlation, and Extended Systems","volume":"126","author":"Wardzala","year":"2026","journal-title":"Chem. Rev."},{"key":"2026091409075518600_cit30","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1016\/0009-2614(89)85347-3","article-title":"The CASSCF state\ninteraction method","volume":"155","author":"Malmqvist","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2026091409075518600_cit31","doi-asserted-by":"publisher","first-page":"230","DOI":"10.1016\/S0009-2614(02)00498-0","article-title":"The restricted\nactive space (RAS)\nstate interaction approach with spin\u2013orbit coupling","volume":"357","author":"Malmqvist","year":"2002","journal-title":"Chem. Phys. Lett."},{"key":"2026091409075518600_cit32","doi-asserted-by":"publisher","first-page":"318","DOI":"10.1021\/acs.jctc.5c01633","article-title":"Linearized\nPair-Density Functional Theory with Spin\u2013Orbit Coupling","volume":"22","author":"Jangid","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"2026091409075518600_cit33","doi-asserted-by":"publisher","first-page":"3813","DOI":"10.1063\/1.449092","article-title":"Energy levels of\nlanthanide ions in the cubic Cs2NaLnCl6 and Cs2NaYCl6:Ln3+ (doped)\nsystems","volume":"83","author":"Richardson","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2026091409075518600_cit34","doi-asserted-by":"publisher","first-page":"4457","DOI":"10.1021\/acs.inorgchem.6b00244","article-title":"Periodic Trends in Lanthanide Compounds\nthrough the Eyes of Multireference ab Initio Theory","volume":"55","author":"Aravena","year":"2016","journal-title":"Inorg. Chem."},{"key":"2026091409075518600_cit35","doi-asserted-by":"publisher","first-page":"7233","DOI":"10.1039\/C9SC01743G","article-title":"Covalency and magnetic\nanisotropy in lanthanide single molecule magnets:\nthe DyDOTA archetype","volume":"10","author":"Briganti","year":"2019","journal-title":"Chem. Sci."},{"key":"2026091409075518600_cit36","doi-asserted-by":"publisher","first-page":"8108","DOI":"10.1021\/jacs.1c02502","article-title":"Magnetic Anisotropy\nTrends along a Full 4f-Series: The fn+7 Effect","volume":"143","author":"Briganti","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"2026091409075518600_cit37","doi-asserted-by":"publisher","first-page":"1606","DOI":"10.1002\/anie.201107453","article-title":"Magnetic Anisotropy\nin a Dysprosium\/DOTA Single-Molecule Magnet: Beyond Simple Magneto-Structural\nCorrelations","volume":"51","author":"Cucinotta","year":"2012","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026091409075518600_cit38","doi-asserted-by":"publisher","first-page":"828","DOI":"10.1039\/C6QI00028B","article-title":"(Boratabenzene)(cyclooctatetraenyl)\nlanthanide complexes: a new type of organometallic single-ion magnet","volume":"3","author":"Meng","year":"2016","journal-title":"Inorg. Chem. Front."},{"key":"2026091409075518600_cit39","doi-asserted-by":"publisher","first-page":"825","DOI":"10.1021\/acs.jcim.3c01832","article-title":"Hybrid DFT Geometries\nand Properties for 17k Lanthanoid Complexes\u2013The LnQM Data Set","volume":"64","author":"Ho\u0308lzer","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"2026091409075518600_cit40","doi-asserted-by":"publisher","first-page":"10252","DOI":"10.1063\/1.1361246","article-title":"Introduction of n -electron valence\nstates for multireference perturbation theory","volume":"114","author":"Angeli","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2026091409075518600_cit41","doi-asserted-by":"publisher","first-page":"3669","DOI":"10.1021\/ct500483t","article-title":"Multiconfiguration\nPair-Density Functional Theory","volume":"10","author":"Li Manni","year":"2014","journal-title":"J. Chem. Theory\nComput."},{"key":"2026091409075518600_cit42","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1146\/annurev-physchem-090419-043839","article-title":"Multiconfiguration\nPair-Density Functional Theory","volume":"72","author":"Sharma","year":"2021","journal-title":"Annu. Rev. Phys.\nChem."},{"key":"2026091409075518600_cit43","doi-asserted-by":"publisher","first-page":"3172","DOI":"10.1021\/acs.jctc.3c00207","article-title":"Linearized\nPair-Density Functional Theory","volume":"19","author":"Hennefarth","year":"2023","journal-title":"J. Chem. Theory\nComput."},{"key":"2026091409075518600_cit44","doi-asserted-by":"publisher","first-page":"064112","DOI":"10.1063\/1.4739763","article-title":"Ab initio calculation of anisotropic magnetic properties\nof complexes. I. Unique definition of pseudospin Hamiltonians and\ntheir derivation","volume":"137","author":"Chibotaru","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2026091409075518600_cit45","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1039\/D3SC03928E","article-title":"LnDOTA puppeteering: removing the\nwater molecule and imposing tetragonal symmetry","volume":"15","author":"Manvell","year":"2023","journal-title":"Chem. Sci."},{"key":"2026091409075518600_cit46","doi-asserted-by":"publisher","first-page":"3568","DOI":"10.3390\/ma16093568","article-title":"Recent Progress\nfor Single-Molecule\nMagnets Based on Rare Earth Elements","volume":"16","author":"Yin","year":"2023","journal-title":"Materials"},{"key":"2026091409075518600_cit47","doi-asserted-by":"publisher","first-page":"11082","DOI":"10.1002\/anie.201604346","article-title":"A Low-Symmetry Dysprosium Metallocene\nSingle-Molecule Magnet with a High Anisotropy Barrier","volume":"55","author":"Pugh","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026091409075518600_cit48","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1021\/acs.accounts.5c00668","article-title":"Regulating Lanthanide Single-Molecule\nMagnets with Coordination Geometry and Organometallic Chemistry","volume":"59","author":"Jin","year":"2026","journal-title":"Acc. Chem. Res."},{"key":"2026091409075518600_cit49","doi-asserted-by":"publisher","first-page":"367","DOI":"10.1002\/jcc.26941","article-title":"Magnetic exchange\ninteractions in binuclear and tetranuclear iron(III) complexes described\nby spin-flip DFT and Heisenberg effective Hamiltonians","volume":"44","author":"Kotaru","year":"2023","journal-title":"J. Comput. Chem."},{"key":"2026091409075518600_cit50","doi-asserted-by":"publisher","first-page":"1982","DOI":"10.1021\/acs.jpclett.5b00733","article-title":"Computational\nQuantum Chemistry for Multiple-Site Heisenberg\nSpin Couplings Made Simple: Still Only One Spin\u2013Flip Required","volume":"6","author":"Mayhall","year":"2015","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091409075518600_cit51","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1016\/j.cplett.2017.03.004","article-title":"A general second order complete active\nspace self-consistent-field solver for large-scale systems","volume":"683","author":"Sun","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"2026091409075518600_cit52","doi-asserted-by":"publisher","first-page":"1583","DOI":"10.1021\/acs.jctc.5b01225","article-title":"N-electron\nvalence state perturbation theory based on a density matrix renormalization\ngroup reference function, with applications to the chromium dimer\nand a trimer model of poly (p-phenylenevinylene)","volume":"12","author":"Guo","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026091409075518600_cit53","doi-asserted-by":"publisher","first-page":"024109","DOI":"10.1063\/5.0006074","article-title":"Recent developments in the PySCF program package","volume":"153","author":"Sun","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026091409075518600_cit54","doi-asserted-by":"publisher","first-page":"arXiv:2603.14155","DOI":"10.48550\/arXiv.2603.14155","article-title":"Python Simulations of\nChemistry Framework: 10 Years of an open-source\nQuantum Chemistry Project","author":"Sun","year":"2026","journal-title":"arXiv"},{"key":"2026091409075518600_cit55","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1016\/j.cplett.2005.05.011","article-title":"New relativistic\nANO basis sets for actinide atoms","volume":"409","author":"Roos","year":"2005","journal-title":"Chem. Phys.\nLett."},{"key":"2026091409075518600_cit56","doi-asserted-by":"publisher","first-page":"2851","DOI":"10.1021\/jp031064+","article-title":"Main group\natoms and dimers studied with a new relativistic ANO basis set","volume":"108","author":"Roos","year":"2004","journal-title":"J. Phys. Chem. A"},{"key":"2026091409075518600_cit57","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.70019","article-title":"Software update:\nthe ORCA program system-version 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"Wiley Interdiscip.\nRev. Comput. Mol. Sci."},{"key":"2026091409075518600_cit58","doi-asserted-by":"publisher","first-page":"4063","DOI":"10.1021\/acs.jctc.7b00128","article-title":"Automated Construction of Molecular\nActive Spaces from Atomic Valence Orbitals","volume":"13","author":"Sayfutyarova","year":"2017","journal-title":"J. Chem. Theory Comput."}],"container-title":["Journal of Chemical Information\nand Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c01565","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/17\/11052\/66988527\/acs.jcim.6c01565.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/17\/11052\/66988527\/acs.jcim.6c01565.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T13:29:15Z","timestamp":1789392555000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article\/66\/17\/11052\/5285842\/High-Throughput-Multireference-Calculations-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,21]]},"references-count":58,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,8,21]]},"published-print":{"date-parts":[[2026,9,14]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c01565","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15003428\/v2","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,21]]}}}