{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T23:47:07Z","timestamp":1789084027598,"version":"build-2803163510"},"reference-count":41,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2022,2,8]],"date-time":"2022-02-08T00:00:00Z","timestamp":1644278400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001779","name":"Monash University","doi-asserted-by":"publisher","award":["CAUL 2022"],"award-info":[{"award-number":["CAUL 2022"]}],"id":[{"id":"10.13039\/501100001779","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2022,3,30]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The counterpoise (CP) correction by Boys and Bernardi has been well accepted as a reliable strategy to account for basis set superposition error (BSSE) in intermolecular complexes. The behavior of the CP correction was thoroughly studied in individual molecules of molecular complexes. This work studies the performance of the CP correction in many\u2010body clusters including three\u2010body clusters of organic compounds in the 3B\u201069 dataset. Additionally, we used crystal structures of polymorphs of benzene, aspirin, and oxalyl dihydrazide (ODH) to construct a many\u2010body cluster dataset, abbreviated as the MBC\u201036 dataset, consisting of two, four and eight molecules, and 16 molecules in the case of benzene. A series of Dunning's basis sets\u2014cc\u2010pXZ and aug\u2010cc\u2010pXZ (\n                    <jats:italic>X<\/jats:italic>\n                    \u00a0=\u00a0\n                    <jats:italic>D<\/jats:italic>\n                    and\n                    <jats:italic>T<\/jats:italic>\n                    )\u2014were used to predict CP\u2010corrected Hartree\u2013Fock (HF) interaction energies of the 3B\u201069 and MBC\u201036 datasets. The CP\u2010corrected interaction energies were found to be basis\u2010set independent, whereas the non\u2010CP corrected interaction energies were found not to a follow a smooth exponential fitting as previously found for electronic energies of individual molecules. This observation was attributed to the presence of non\u2010additive induction forces in some clusters. Two 2\u2009\u00d7\u20092\u2009\u00d7\u20092 supercells of benzene polymorphs were constructed to explore the local nature of BSSE effects. A cut\u2010off radius of 10\u00a0\u00c5 was demonstrated to be sufficient to fully recover these effects. Although the behavior of CP correction was found to be non\u2010conventional in many\u2010body clusters of organic compounds, the use of a small basis set such as cc\u2010pVDZ showed excellent performance in the prediction of HF interaction energies.\n                  <\/jats:p>","DOI":"10.1002\/jcc.26814","type":"journal-article","created":{"date-parts":[[2022,2,9]],"date-time":"2022-02-09T01:24:07Z","timestamp":1644369847000},"page":"568-576","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Behavior of counterpoise correction in many\u2010body molecular clusters of organic compounds:\n                    <scp>Hartree\u2013Fock<\/scp>\n                    interaction energy perspective"],"prefix":"10.1002","volume":"43","author":[{"given":"Anh L. P.","family":"Nguyen","sequence":"first","affiliation":[{"name":"School of Chemistry Monash University  Victoria Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2506-4890","authenticated-orcid":false,"given":"Ekaterina I.","family":"Izgorodina","sequence":"additional","affiliation":[{"name":"School of Chemistry Monash University  Victoria Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,2,8]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00446"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00533"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26452"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4975326"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP04391K"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr990048z"},{"key":"e_1_2_7_8_1","volume-title":"International Series of Monographs on Chemistry","author":"Stone A.","year":"1997"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.84"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977000101561"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00526"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5075487"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.479830"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2178795"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp9842188"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp046492"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4913766"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400990u"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21872"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3653230"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20438"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2009.09.018"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400149j"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-009-0676-z"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00111-0"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00179-7"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3276(08)60185-9"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0635-2"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400036b"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp406658y"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz5021313"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3700154"},{"key":"e_1_2_7_33_1","first-page":"1","volume-title":"Topics in Current Chemistry","author":"Brandenburg J. 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