{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T05:26:16Z","timestamp":1790832376599,"version":"4.1.0"},"reference-count":151,"publisher":"AIP Publishing","issue":"13","funder":[{"DOI":"10.13039\/100010663","name":"H2020 European Research Council","doi-asserted-by":"publisher","award":["952165"],"award-info":[{"award-number":["952165"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010663","name":"H2020 European Research Council","doi-asserted-by":"publisher","award":["863481"],"award-info":[{"award-number":["863481"]}],"id":[{"id":"10.13039\/100010663","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,10,7]]},"abstract":"<jats:p>Following our recent work on the benzene molecule [P.-F. Loos, Y. Damour, and A. Scemama, J. Chem. Phys. 153, 176101 (2020)], motivated by the blind challenge of Eriksen et al. [J. Phys. Chem. Lett. 11, 8922 (2020)] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for 12 five- and six-membered ring molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) in the standard correlation-consistent double-\u03b6 Dunning basis set (cc-pVDZ). Our FCI correlation energy estimates, with an estimated error smaller than 1 millihartree, are based on energetically optimized-orbital selected configuration interaction calculations performed with the configuration interaction using a perturbative selection made iteratively algorithm. Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely used families of single-reference quantum chemistry methods are investigated. In particular, we study the convergence properties of (i) the M\u00f8ller\u2013Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), (ii) the iterative approximate coupled-cluster series CC2, CC3, and CC4, and (iii) the coupled-cluster series CCSD, CCSDT, and CCSDTQ. The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized CC model, CR-CC(2,3), is also investigated. We show that MP4 provides an interesting accuracy\/cost ratio, while MP5 systematically worsens the correlation energy estimates. In addition, CC3 outperforms CCSD(T) and CR-CC(2,3), as well as its more expensive parent CCSDT. A similar trend is observed for the methods including quadruple excitations, where the CC4 model is shown to be slightly more accurate than CCSDTQ, both methods providing correlation energies within 2 millihartree of the FCI limit.<\/jats:p>","DOI":"10.1063\/5.0065314","type":"journal-article","created":{"date-parts":[[2021,10,1]],"date-time":"2021-10-01T06:41:17Z","timestamp":1633070477000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":33,"title":["Accurate full configuration interaction correlation energy estimates for five- and six-membered rings"],"prefix":"10.1063","volume":"155","author":[{"given":"Yann","family":"Damour","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Micka\u00ebl","family":"V\u00e9ril","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1627-7093","authenticated-orcid":false,"given":"F\u00e1bris","family":"Kossoski","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3267-6809","authenticated-orcid":false,"given":"Michel","family":"Caffarel","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4217-0708","authenticated-orcid":false,"given":"Denis","family":"Jacquemin","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Nantes, CNRS, CEISAM UMR 6230 2 , F-44000 Nantes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4955-7136","authenticated-orcid":false,"given":"Anthony","family":"Scemama","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0598-7425","authenticated-orcid":false,"given":"Pierre-Fran\u00e7ois","family":"Loos","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\u00e9 de Toulouse, CNRS, UPS 1 , Toulouse, France"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2021,10,1]]},"reference":[{"key":"2023070401101753900_c1","volume-title":"Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory","year":"1996"},{"key":"2023070401101753900_c2","volume-title":"Molecular Electronic-Structure Theory","year":"2013"},{"key":"2023070401101753900_c3","volume-title":"Introduction to Computational Chemistry","year":"2017","edition":"3rd ed."},{"key":"2023070401101753900_c4","doi-asserted-by":"publisher","first-page":"457","DOI":"10.1002\/andp.19273892002","volume":"389","year":"1927","journal-title":"Ann. 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