{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:19:57Z","timestamp":1788437997111,"version":"build-2803163510"},"reference-count":73,"publisher":"AIP Publishing","issue":"9","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,9,7]]},"abstract":"<jats:p>Accurate prediction of inverted singlet\u2013triplet gaps (\u0394ST &amp;lt; 0) remains a major challenge for conventional linear-response time-dependent density functional theory because the adiabatic exchange\u2013correlation kernel fails to properly account for double-excitation effects. Although range-separated and double hybrid functionals partially improve the description of such systems, their performance strongly depends on the choice of the range-separation parameter (\u03bc) and perturbative correlation fraction (ac). In the present study, we develop a dual-tuned range-separated double hybrid framework based on the LC-BLYP(D) functional, in which both \u03bc and ac are determined using physically motivated electronic-structure descriptors. The range-separation parameter is obtained through a single-step tuning scheme derived from the electron localization function, while the perturbative correlation fraction is expressed as a function of the tuned \u03bc\u2217 and the HOMO\u2013LUMO overlap integral. The resulting framework simultaneously balances long-range Hartree\u2013Fock exchange and MP2\/CIS(D) correlation contributions, thereby improving the description of excited states possessing strong double-excitation character. The proposed methodology was validated using an extensive benchmark consisting of the original INVEST systems, 15 additional molecules exhibiting inverted singlet\u2013triplet gaps, substituted azulene derivatives with conventional positive gaps, and a broad set of common molecular excitations. For weak-overlap INVEST chromophores such as substituted heptazines and pentaazaphenalene derivatives, the dual-tuned functional significantly reduces the absolute error relative to fixed-parameter approaches while consistently preserving the inverted excited-state ordering. Importantly, the method also maintains balanced performance for molecules with conventional positive singlet\u2013triplet gaps and for ordinary valence excitation energies, demonstrating that the additional perturbative correlation does not artificially overstabilize singlet states.<\/jats:p>","DOI":"10.1063\/5.0342333","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T12:09:48Z","timestamp":1788437388000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["A transferable dual-tuning framework for range-separated double hybrids: Accurate prediction of inverted and conventional singlet\u2013triplet gaps"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8351-4335","authenticated-orcid":false,"given":"Manash Protim","family":"Borpuzari","sequence":"first","affiliation":[{"name":"Dhemaji College , Dhemaji, Assam 787057,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,9,3]]},"reference":[{"key":"2026090308093938700_c1","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1007\/978-3-319-08120-5_3","article-title":"Excitation energies and properties of open-shell singlet molecules: Applications to a new class of molecules for nonlinear optics and singlet fission","volume-title":"Excitation Energies and Properties of Open-Shell Singlet Molecules","author":"Nakano","year":"2014"},{"key":"2026090308093938700_c2","doi-asserted-by":"publisher","first-page":"1789","DOI":"10.1021\/cr9900228","article-title":"Chiroptical molecular switches","volume":"100","year":"2000","journal-title":"Chem. 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