{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T14:07:28Z","timestamp":1790086048290,"version":"4.0.1"},"reference-count":218,"publisher":"American Chemical Society (ACS)","issue":"18","license":[{"start":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T00:00:00Z","timestamp":1789084800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2021\/43\/D\/ST4\/02762"],"award-info":[{"award-number":["2021\/43\/D\/ST4\/02762"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004281","name":"Narodowe Centrum Nauki","doi-asserted-by":"publisher","award":["2021\/43\/I\/ST4\/02250"],"award-info":[{"award-number":["2021\/43\/I\/ST4\/02250"]}],"id":[{"id":"10.13039\/501100004281","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this perspective, we review and benchmark methods capable of recovering dynamic correlation for multireference wave functions exclusively from low-order reduced density matrices and densities. These approaches require at most the two-electron reduced density matrix of the reference wave function and fall into two categories: density functional theory-based methods and purely ab initio multireference adiabatic connection methods. The former include MC-srDFT, which recovers dynamic correlation through a short-range exchange\u2013correlation functional depending on the charge and spin densities, as well as MC-PDFT and MC-srPDFT, which employ translated functionals that additionally depend on the on-top pair density. Within the post-CASSCF framework, we perform a direct, head-to-head benchmark of these approaches under identical computational settings (including active spaces and basis sets) against challenging multireference problems, including singlet\u2013triplet gaps in organic biradicals, excitation energies, and spin-state splittings in iron complexes. Among the DFT-based methods, MC-srPDFT emerges as the most accurate, underscoring the benefit of incorporating the on-top pair density. However, all considered DFT-based methods fail to provide reliable spin-state energetics for transition-metal complexes. Conversely, linearized AC0 rivals or outperforms more computationally expensive second-order perturbation theory approaches across all benchmark sets. We discuss these findings in the context of alternative formulations and existing literature, highlighting critical limitations and identifying promising directions for the future development of scalable multireference methods.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01013","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T19:01:36Z","timestamp":1789153296000},"page":"9215-9234","source":"Crossref","is-referenced-by-count":0,"title":["Dynamic Electron\nCorrelation Energy for Multireference\nWave Function Methods from One- and Two-Electron Reduced Density Matrices"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7423-3198","authenticated-orcid":true,"given":"Micha\u0142","family":"Hapka","sequence":"first","affiliation":[{"name":"University of Warsaw , , ul. L. Pasteura 1 , ,","place":["Warsaw, Poland, 02-093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2691-5463","authenticated-orcid":true,"given":"Aleksandra","family":"Tucholska","sequence":"additional","affiliation":[{"name":"Academy of Sciences of the Czech Republic , , ,","place":["Prague 8, Czech Republic, 18223"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1261-9065","authenticated-orcid":true,"given":"Katarzyna","family":"Pernal","sequence":"additional","affiliation":[{"name":"Lodz University of Technology , , ul. Wolczanska 217\/221 , ,","place":["Lodz, Poland, 93-005"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,11]]},"reference":[{"key":"2026092209070320200_cit1","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","article-title":"A complete active space SCF method\n(CASSCF) using a density matrix formulated super-CI approach","volume":"48","author":"Roos","year":"1980","journal-title":"Chem. Phys."},{"key":"2026092209070320200_cit2","doi-asserted-by":"publisher","first-page":"399","DOI":"10.1002\/9780470142943.ch7","article-title":"The complete\nactive space self-consistent field method and its applications in\nelectronic structure calculations","volume":"69","author":"Roos","year":"1987","journal-title":"Adv. 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The full rank NEVPT2 (FR-NEVPT2) formulation","volume":"154","author":"Guo","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit45","doi-asserted-by":"publisher","first-page":"064102","DOI":"10.1063\/1.4941606","article-title":"A time-dependent\nformulation of multi-reference perturbation\ntheory","volume":"144","author":"Sokolov","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit46","doi-asserted-by":"publisher","first-page":"234104","DOI":"10.1063\/5.0072129","article-title":"An efficient implementation\nof the NEVPT2 and CASPT2 methods avoiding higher-order density matrices","volume":"155","author":"Kollmar","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit47","doi-asserted-by":"publisher","first-page":"094111","DOI":"10.1063\/1.4942769","article-title":"SparseMaps\u2500A\nsystematic infrastructure for reduced-scaling electronic structure\nmethods. III. 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Phys."},{"key":"2026092209070320200_cit97","doi-asserted-by":"publisher","first-page":"094102","DOI":"10.1063\/1.5138980","article-title":"Long-range-corrected\nmulticonfiguration density functional with the on-top pair density","volume":"152","author":"Hapka","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit98","doi-asserted-by":"publisher","first-page":"034104","DOI":"10.1063\/5.0234346","article-title":"Multiconfigurational\nshort-range on-top pair-density functional theory","volume":"162","author":"J\u00f8rgensen","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit99","doi-asserted-by":"publisher","first-page":"15331","DOI":"10.1039\/D5CP00881F","article-title":"Excited-state methods based on state-averaged\nlong-range CASSCF short-range DFT","volume":"27","author":"Helmich-Paris","year":"2025","journal-title":"Phys. Chem.\nChem. Phys."},{"issue":"13","key":"2026092209070320200_cit100","doi-asserted-by":"publisher","first-page":"6648","DOI":"10.1021\/acs.jctc.6c00755","article-title":"A State-Averaged\nFormulation for Variational Multiconfigurational Pair-Density Functional\nTheory","volume":"22","author":"Rodrigues","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit101","doi-asserted-by":"publisher","first-page":"7249","DOI":"10.1021\/acs.chemrev.8b00193","article-title":"Combining wave function methods with density functional\ntheory for excited states","volume":"118","author":"Ghosh","year":"2018","journal-title":"Chem. Rev."},{"key":"2026092209070320200_cit102","doi-asserted-by":"publisher","first-page":"013001","DOI":"10.1103\/PhysRevLett.120.013001","article-title":"Electron Correlation from the Adiabatic\nConnection\nfor Multireference Wave Functions","volume":"120","author":"Pernal","year":"2018","journal-title":"Phys. Rev.\nLett."},{"key":"2026092209070320200_cit103","doi-asserted-by":"publisher","first-page":"2884","DOI":"10.1103\/PhysRevB.15.2884","article-title":"Exchange-correlation\nenergy of a\nmetallic surface: Wave-vector analysis","volume":"15","author":"Langreth","year":"1977","journal-title":"Phys.\nRev. B:"},{"key":"2026092209070320200_cit104","doi-asserted-by":"publisher","first-page":"164115","DOI":"10.1063\/1.3380834","article-title":"Accurate calculation\nand modeling of the adiabatic connection in density functional theory","volume":"132","author":"Teale","year":"2010","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit105","doi-asserted-by":"publisher","first-page":"3116","DOI":"10.1021\/ct200501r","article-title":"Correlation Energy Expressions from\nthe Adiabatic-Connection\nFluctuation Dissipation Theorem Approach","volume":"7","author":"A\u0301ngya\u0301n","year":"2011","journal-title":"J.\nChem. Theory Comput."},{"key":"2026092209070320200_cit106","doi-asserted-by":"publisher","first-page":"204101","DOI":"10.1063\/1.5048988","article-title":"Exact and approximate adiabatic connection\nformulae\nfor the correlation energy in multireference ground and excited states","volume":"149","author":"Pernal","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit107","doi-asserted-by":"publisher","first-page":"204109","DOI":"10.1063\/1.4766934","article-title":"Excitation energies\nfrom extended\nrandom phase approximation employed with approximate one- and two-electron\nreduced density matrices","volume":"137","author":"Chatterjee","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit108","doi-asserted-by":"publisher","first-page":"3493","DOI":"10.1021\/acs.jctc.8b00213","article-title":"Correlation Energy from the Adiabatic\nConnection Formalism for Complete Active Space Wave Functions","volume":"14","author":"Pastorczak","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit109","doi-asserted-by":"publisher","first-page":"5534","DOI":"10.1021\/acs.jpclett.8b02391","article-title":"Electronic Excited States from the\nAdiabatic-Connection Formalism with Complete Active Space Wave Functions","volume":"9","author":"Pastorczak","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"2026092209070320200_cit110","doi-asserted-by":"publisher","first-page":"912","DOI":"10.1021\/acs.jctc.5c01759","article-title":"Multireference Dynamic Correlation\nEnergy from the Combined Particle\u2013Hole and Particle\u2013Particle\nAdiabatic Connection with Random Phase Approximation","volume":"22","author":"Tucholska","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit111","doi-asserted-by":"publisher","first-page":"4668","DOI":"10.1021\/acs.jpclett.9b01582","article-title":"Capturing\nthe Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference\nwith Adiabatic Connection Approaches: Insights into the Electronic\nStructure of the Tetramethyleneethane Diradical","volume":"10","author":"Pastorczak","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"2026092209070320200_cit112","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202317091","article-title":"On-Surface Synthesis\nand Determination of the Open-Shell Singlet Ground State of Tridecacene","volume":"63","author":"Zuzak","year":"2024","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026092209070320200_cit113","doi-asserted-by":"publisher","first-page":"7575","DOI":"10.1021\/acs.jctc.1c00896","article-title":"Density matrix\nrenormalization group with dynamical correlation via\nadiabatic connection","volume":"17","author":"Beran","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit114","doi-asserted-by":"publisher","first-page":"10406","DOI":"10.1021\/acs.jctc.4c00781","article-title":"Importance\nof Electron Correlation on the Geometry and Electronic Structure of\n[2Fe\u20132S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2\u00a0\u2013\u00a0,3\u00a0\u2013\u00a0,4\u00a0\u2013,[Fe2S2(S-p-tol)4]2\u00a0\u2013, and [Fe2S2(S-o-xyl)4]2\u00a0\u2013 Complexes","volume":"20","author":"Tzeli","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit115","doi-asserted-by":"publisher","first-page":"1780","DOI":"10.1021\/acs.jctc.5c01930","article-title":"Projection-Based DMRG-in-DFT Embedding\nCorrected by Nonadditive Exchange-Correlation","volume":"22","author":"Monino","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit116","doi-asserted-by":"publisher","first-page":"224114","DOI":"10.1063\/5.0332802","article-title":"Why projection-based\nWF-in-DFT cannot be exact, even\nwith the exact exchange\u2013correlation functional. Formal and\npractical sources of errors","volume":"164","author":"Monino","year":"2026","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit117","doi-asserted-by":"publisher","first-page":"175","DOI":"10.1016\/0009-2614(83)80376-5","article-title":"Theoretical\nevidence for multiple 3d bonding in the V2 and Cr2 molecules","volume":"103","author":"Walch","year":"1983","journal-title":"Chem. Phys. Lett."},{"key":"2026092209070320200_cit118","doi-asserted-by":"publisher","first-page":"2185","DOI":"10.1063\/1.455063","article-title":"Determinant based configuration interaction algorithms\nfor complete and restricted configuration interaction spaces","volume":"89","author":"Olsen","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit119","doi-asserted-by":"publisher","first-page":"4775","DOI":"10.1063\/1.1349076","article-title":"The generalized\nactive space concept for the relativistic treatment of electron correlation.\nI. Kramers-restricted two-component configuration interaction","volume":"114","author":"Fleig","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit120","doi-asserted-by":"publisher","first-page":"044128","DOI":"10.1063\/1.3611401","article-title":"The generalized\nactive space concept\nin multiconfigurational self-consistent field methods","volume":"135","author":"Ma","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit121","doi-asserted-by":"publisher","first-page":"144116","DOI":"10.1063\/1.2883981","article-title":"The density matrix\nrenormalization\ngroup self-consistent field method: Orbital optimization with the\ndensity matrix renormalization group method in the active space","volume":"128","author":"Zgid","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit122","doi-asserted-by":"publisher","first-page":"2178","DOI":"10.1002\/qua.22099","article-title":"Accelerating\nconvergence in iterative solution for large-scale complete active\nspace self-consistent-field calculations","volume":"109","author":"Yanai","year":"2009","journal-title":"Int.\nJ. Quantum Chem."},{"key":"2026092209070320200_cit123","doi-asserted-by":"publisher","first-page":"224105","DOI":"10.1063\/1.4809682","article-title":"Assessment of various\nnatural orbitals as the basis\nof large active space density-matrix renormalization group calculations","volume":"138","author":"Ma","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit124","doi-asserted-by":"publisher","first-page":"904","DOI":"10.1021\/acs.jpclett.1c04078","article-title":"Post-density\nmatrix\nrenormalization group methods for describing dynamic electron correlation\nwith large active spaces","volume":"13","author":"Cheng","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"2026092209070320200_cit125","doi-asserted-by":"publisher","first-page":"3329","DOI":"10.1002\/qua.23068","article-title":"How to select active\nspace for multiconfigurational quantum chemistry?","volume":"111","author":"Veryazov","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"2026092209070320200_cit126","doi-asserted-by":"publisher","first-page":"1760","DOI":"10.1021\/acs.jctc.6b00156","article-title":"Automated\nselection of active orbital\nspaces","volume":"12","author":"Stein","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit127","doi-asserted-by":"publisher","first-page":"4063","DOI":"10.1021\/acs.jctc.7b00128","article-title":"Automated\nConstruction of Molecular Active Spaces from Atomic Valence Orbitals","volume":"13","author":"Sayfutyarova","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit128","doi-asserted-by":"publisher","first-page":"2017","DOI":"10.1021\/acs.jctc.8b00032","article-title":"Automatic selection\nof an active space for calculating\nelectronic excitation spectra by MS-CASPT2 or MC-PDFT","volume":"14","author":"Bao","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit129","doi-asserted-by":"publisher","first-page":"2112","DOI":"10.1021\/acs.jpclett.2c03905","article-title":"Corresponding active orbital spaces\nalong chemical reaction paths","volume":"14","author":"Bensberg","year":"2023","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026092209070320200_cit130","doi-asserted-by":"publisher","first-page":"2817","DOI":"10.1021\/acs.jctc.1c00037","article-title":"A ranked-orbital\napproach to select\nactive spaces for high-throughput multireference computation","volume":"17","author":"King","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit131","doi-asserted-by":"publisher","first-page":"8118","DOI":"10.1021\/acs.jctc.3c00792","article-title":"Variational\nactive space selection with multiconfiguration pair-density functional\ntheory","volume":"19","author":"King","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"2026092209070320200_cit132","doi-asserted-by":"publisher","first-page":"1474","DOI":"10.1103\/PhysRev.97.1474","article-title":"Quantum theory of many-particle systems.\nI. Physical\ninterpretations by means of density matrices, natural spin-orbitals,\nand convergence problems in the method of configurational interaction","volume":"97","author":"Lo\u0308wdin","year":"1955","journal-title":"Phys. Rev."},{"key":"2026092209070320200_cit133","volume-title":"Reduced Density Matrices\nin Quantum Chemistry","author":"Davidson","year":"2012"},{"key":"2026092209070320200_cit134","doi-asserted-by":"publisher","first-page":"432","DOI":"10.1063\/1.474405","article-title":"Normal order and extended Wick theorem\nfor a multiconfiguration reference wave function","volume":"107","author":"Kutzelnigg","year":"1997","journal-title":"J. Chem. 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Phys."},{"key":"2026092209070320200_cit137","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1002\/(SICI)1097-461X(1997)61:2&lt;197::AID-QUA2&gt;3.0.CO;2-R","article-title":"On-top pair-density\ninterpretation of spin density functional theory, with applications\nto magnetism","volume":"61","author":"Perdew","year":"1997","journal-title":"Int. J. Quantum Chem."},{"key":"2026092209070320200_cit138","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1007\/978-1-4757-0818-9_7","volume-title":"Density\nFunctional Methods in Physics","author":"Stoll","year":"1985"},{"key":"2026092209070320200_cit139","doi-asserted-by":"publisher","first-page":"1250","DOI":"10.1063\/1.1430739","article-title":"Combining multideterminantal\nwave functions with density functionals\nto handle near-degeneracy in atoms and molecules","volume":"116","author":"Pollet","year":"2002","journal-title":"J. Chem. 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Lett."},{"key":"2026092209070320200_cit172","doi-asserted-by":"publisher","first-page":"164102","DOI":"10.1063\/5.0046852","article-title":"Excited states in the\nadiabatic connection fluctuation-dissipation theory: Recovering missing\ncorrelation energy from the negative part of the density response\nspectrum","volume":"154","author":"Drwal","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit173","doi-asserted-by":"publisher","first-page":"224105","DOI":"10.1063\/1.4834875","article-title":"Double, Rydberg and\ncharge transfer excitations from pairing matrix fluctuation and particle-particle\nrandom phase approximation","volume":"139","author":"Yang","year":"2013","journal-title":"J. Chem. 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Theory Comput."},{"key":"2026092209070320200_cit190","doi-asserted-by":"publisher","first-page":"2083","DOI":"10.1080\/0026897031000109356","article-title":"The CASPT2\nmethod in inorganic electronic spectroscopy:\nFrom ionic transition metal to covalent actinide complexes","volume":"101","author":"Pierloot","year":"2003","journal-title":"Mol. Phys."},{"key":"2026092209070320200_cit191","doi-asserted-by":"publisher","first-page":"074110","DOI":"10.1063\/1.2335444","article-title":"Basis set limit\nelectronic excitation\nenergies, ionization potentials, and electron affinities for the 3d\ntransition metal atoms: Coupled cluster and multireference methods","volume":"125","author":"Balabanov","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit192","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1063\/1.1329891","article-title":"Parallel\nDouglas\u2013Kroll\nenergy and gradients in NWChem: Estimating scalar relativistic effects\nusing Douglas\u2013Kroll contracted basis sets","volume":"114","author":"De Jong","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit193","doi-asserted-by":"publisher","first-page":"2037","DOI":"10.1063\/1.1768160","article-title":"Exact decoupling of\nthe Dirac Hamiltonian.\nI. General theory","volume":"121","author":"Reiher","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit194","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1002\/qua.22105","article-title":"Spin crossover\nin Fe (II) complexes: An ab initio study of ligand \u03c3-donation","volume":"110","author":"Domingo","year":"2010","journal-title":"Int. J. 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The atoms boron through neon and hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit203","doi-asserted-by":"publisher","first-page":"174104","DOI":"10.1063\/5.0002892","article-title":"A basis-set\nerror correction based on density-functional theory for strongly correlated\nmolecular systems","volume":"152","author":"Giner","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026092209070320200_cit204","doi-asserted-by":"publisher","first-page":"6489","DOI":"10.1021\/acs.jpclett.5c01070","article-title":"Correcting basis set\nincompleteness in wave function correlation energy by dressing electronic\nHamiltonian with an effective short-range interaction","volume":"16","author":"Hapka","year":"2025","journal-title":"J. Phys. Chem. 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