{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:26:40Z","timestamp":1753874800012,"version":"3.41.2"},"reference-count":40,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005285","name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de Goi\u00e1s","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005285","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,3,28]]},"abstract":"<jats:p>In this paper, we employ variational Monte Carlo and fixed-node diffusion Monte Carlo (FN-DMC) methods to investigate electron correlation effects in neutral and charged benzene molecules. Using orbitals from Hartree\u2013Fock (HF) and density functional theory calculations, FN-DMC with the frozen-core approximation yields correlation energies consistent with CCSD(T) and ph-AFQMC, while all-electron FN-DMC lowers the correlation energy by \u223c0.27\u00a0a.u., highlighting the role of core-electron contributions. On average, all-electron FN-DMC predicts vertical [VIP: 0.3477(34) a.u.] and adiabatic [AIP: 0.3433(39) a.u.] ionization potentials, both slightly above the experimental value [0.339\u200970(2) a.u.]. Zero-point vibrational energy (ZPVE) corrections adjust the VIP and AIP by \u22120.012 and +0.0037 a.u., respectively, improving agreement with experiment. Compared to HF, FN-DMC incorporates an additional 0.055\u00a0a.u. (\u22481.5 eV) of correlation energy into the IP, demonstrating its effectiveness in capturing electron correlation in aromatic systems.<\/jats:p>","DOI":"10.1063\/5.0244421","type":"journal-article","created":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T09:35:48Z","timestamp":1743154548000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Electron correlation in benzene: A QMC study of neutral and charged states"],"prefix":"10.1063","volume":"162","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-3344-1340","authenticated-orcid":false,"given":"Edson","family":"Rodrigues de Oliveira","sequence":"first","affiliation":[{"name":"Instituto de F\u00edsica, Universidade Federal de Goi\u00e1s - UFG , 74001-970 Goi\u00e2nia, GO,","place":["Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0406-1965","authenticated-orcid":false,"given":"Renato","family":"Pessoa","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica, Universidade Federal de Goi\u00e1s - UFG , 74001-970 Goi\u00e2nia, GO,","place":["Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6635-5061","authenticated-orcid":false,"given":"Ladir","family":"C\u00e2ndido","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica, Universidade Federal de Goi\u00e1s - UFG , 74001-970 Goi\u00e2nia, GO,","place":["Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2025,3,28]]},"reference":[{"key":"2025032805330969600_c1","first-page":"98","volume":"3","year":"1865","journal-title":"Bull. 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