{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T15:04:36Z","timestamp":1780499076157,"version":"3.54.1"},"reference-count":56,"publisher":"AIP Publishing","issue":"12","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2012,9,28]]},"abstract":"<jats:p>Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding energy and equilibrium geometry of small molecules as well as energy barriers of reactions. The effect of the correction is to reduce binding energy and bond lengths and increase activation energy barriers when bond breaking is involved. The accuracy of the corrected functionals varies strongly, the correction to the binding energy being too weak for the local density approximation but too strong for the gradient dependent functionals considered. For the Perdew, Burke, and Ernzerhof (PBE) functional, a scaling of the PZ-SIC by one half gives improved results on average for both binding energy and bond lengths. The PZ-SIC does not necessarily give more accurate total energy, but it can result in a better cancellation of errors. An essential aspect of these calculations is the use of complex orbitals. A restriction to real orbitals leads to less accurate results as was recently shown for atoms [S. Kl\u00fcpfel, P. Kl\u00fcpfel, and H. J\u00f3nsson, Phys. Rev. A\u200884, 050501 (2011)10.1103\/PhysRevA.84.050501]. The molecular geometry of radicals can be strongly affected by PZ-SIC. An incorrect, non-linear structure of the C2H radical predicted by PBE is corrected by PZ-SIC. The CH3 radical is correctly predicted to be planar when complex orbitals are used, while it is non-planar when the PZ-SIC calculation is restricted to real orbitals.<\/jats:p>","DOI":"10.1063\/1.4752229","type":"journal-article","created":{"date-parts":[[2012,9,26]],"date-time":"2012-09-26T08:02:48Z","timestamp":1348646568000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":105,"title":["The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules"],"prefix":"10.1063","volume":"137","author":[{"given":"Simon","family":"Kl\u00fcpfel","sequence":"first","affiliation":[{"name":"Science Institute of the University of Iceland 1 , Reykjav\u00edk, Iceland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter","family":"Kl\u00fcpfel","sequence":"additional","affiliation":[{"name":"Science Institute of the University of Iceland 1 , Reykjav\u00edk, Iceland"},{"name":"Laboratoire de Physique Th\u00e9orique IRSAMC 2 , CNRS, 118 Route de Narbonne, F-31062 Toulouse Cedex 4, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hannes","family":"J\u00f3nsson","sequence":"additional","affiliation":[{"name":"Science Institute of the University of Iceland 1 , Reykjav\u00edk, Iceland"},{"name":"University of Iceland 3 Faculty of Physical Sciences, VR-III, , Reykjav\u00edk, Iceland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2012,9,25]]},"reference":[{"key":"2023062603002289700_c1","doi-asserted-by":"publisher","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","year":"1964","journal-title":"Phys. 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