Towards Multireference Equivalents of the HEAT Thermochemical Protocol

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dc.authorid0000-0003-1167-1697
dc.contributor.authorCoskun, M.
dc.contributor.authorKoehn, A.
dc.contributor.authorErtuerk, M.
dc.date.accessioned2026-02-03T12:03:18Z
dc.date.available2026-02-03T12:03:18Z
dc.date.issued2025
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThis study systematically evaluates the performance of internally contracted multireference coupled cluster (icMRCC) wave functions constructed using a full-valence complete active space reference as an alternative electronic structure method within the high-accuracy extrapolated ab initio thermochemistry (HEAT) protocol, thereby assessing the accuracy of icMRCC and exploring its potential for highly accurate thermochemical predictions. By substituting single-reference wavefunctions with multireference (MR) alternatives, we aim to capture complex electron correlation effects, particularly in systems with strong static correlations. Using a benchmark dataset of 22 small first-row compounds, we compare the accuracy of different icMRCCSD(T) methodologies with both single-reference their counterparts and experimental data. Our results align with prior findings, confirming that the intrinsic error of the icMRCCSD(T){4}(F )method remains well below the chemical accuracy threshold (similar to 4 kJ mol(-1)) for thermochemical properties, particularly for atomization energies of molecules with up to 18 correlated electrons. The results underscore the potential of the methods for creating a multireference framework as a high-precision tool for thermochemical applications.
dc.description.sponsorshipScientific and Technological Research Council of Turkiye [2214-A]
dc.description.sponsorshipResearch Fund of the Canakkale Onsekiz Mart University [FDK-2023-4311]
dc.description.sponsorshipState of Baden-Wuerttemberg through the bwHPC initiative [INST 40/575-1 FUGG]
dc.description.sponsorshipThis study was financially supported by the Scientific and Technological Research Council of Turkiye, TUEB & Idot;TAK, under Grant no: 2214-A- International Research Fellowship Programme for PhD Students. Additional support was provided by the Research Fund of the Canakkale Onsekiz Mart University, project numbers: FDK-2023-4311. We acknowledge support by the state of Baden-Wuerttemberg through the bwHPC initiative and the German Research Foundation (DFG) through grant no INST 40/575-1 FUGG (JUSTUS 2 cluster). This study includes a part of the PhD thesis of M.C.
dc.identifier.doi10.1002/jcc.70286
dc.identifier.issn0192-8651
dc.identifier.issn1096-987X
dc.identifier.issue31
dc.identifier.scopus2-s2.0-105023231824
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1002/jcc.70286
dc.identifier.urihttps://hdl.handle.net/20.500.12428/35006
dc.identifier.volume46
dc.identifier.wosWOS:001632403500011
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley
dc.relation.ispartofJournal of Computational Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260130
dc.subjectatomization energy
dc.subjectcomposite schemes
dc.subjectmultireference coupled cluster method
dc.subjectreaction enthalpy
dc.subjectthermochemistry
dc.titleTowards Multireference Equivalents of the HEAT Thermochemical Protocol
dc.typeArticle

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