{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T16:34:23Z","timestamp":1773938063745,"version":"3.50.1"},"reference-count":39,"publisher":"AIP Publishing","issue":"20","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2000,11,22]]},"abstract":"<jats:p>A simple theoretically motivated model to extrapolate the correlation energy based on correlation-consistent polarized X-tuple basis sets is suggested. It has the form EXcor=E\u221ecor[1+A3\u200aX\u22123(1+A4\u200aX\u22121)], where EXcor is the energy for the X-tuple basis set, E\u221ecor and A3 are parameters to be determined from a set (Xmin\u2212Xmax) of correlation consistent basis sets at a given level of theory, and A4 is a function of A3. Even for the simple (2,3) extrapolation scheme, the method is shown to yield energies for 33 test data sets that are more accurate than those obtained from pure correlation consistent sextuple-zeta basis sets at a much lower computational cost. Other extrapolation schemes have also been investigated, including a simple one-parameter rule EXcor=E\u221ecor(1\u20132.4X\u22123).<\/jats:p>","DOI":"10.1063\/1.1319644","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T13:59:53Z","timestamp":1027691993000},"page":"8880-8887","update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":154,"title":["Basis-set extrapolation of the correlation energy"],"prefix":"10.1063","volume":"113","author":[{"given":"A. J. C.","family":"Varandas","sequence":"first","affiliation":[{"name":"Departamento de Qu\u0131\u0301mica, Universidade de Coimbra, P-3049\u2009Coimbra Codex, Portugal"}]}],"member":"317","reference":[{"key":"2024020602131259300_r1","doi-asserted-by":"crossref","first-page":"R103","DOI":"10.1088\/0953-4075\/32\/13\/201","volume":"32","year":"1999","journal-title":"J. Phys. B"},{"key":"2024020602131259300_r2","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/0009-2614(85)85234-9","volume":"117","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r3","doi-asserted-by":"crossref","first-page":"5105","DOI":"10.1063\/1.449724","volume":"83","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r4","doi-asserted-by":"crossref","first-page":"5412","DOI":"10.1021\/ja00278a007","volume":"108","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"2024020602131259300_r5","doi-asserted-by":"crossref","first-page":"4379","DOI":"10.1063\/1.456624","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r6","doi-asserted-by":"crossref","first-page":"7356","DOI":"10.1021\/j100358a021","volume":"93","year":"1989","journal-title":"J. Phys. Chem."},{"key":"2024020602131259300_r7","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/0009-2614(94)00428-5","volume":"223","year":"1994","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r8","doi-asserted-by":"crossref","first-page":"5900","DOI":"10.1063\/1.467306","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r9","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1016\/0009-2614(94)01514-V","volume":"234","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r10","first-page":"6104","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r11","doi-asserted-by":"crossref","first-page":"3898","DOI":"10.1021\/j100012a005","volume":"99","year":"1995","journal-title":"J. Phys. Chem."},{"key":"2024020602131259300_r12","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1016\/0009-2614(96)00898-6","volume":"259","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r13","doi-asserted-by":"crossref","first-page":"8620","DOI":"10.1063\/1.473918","volume":"106","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r14","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1016\/S0009-2614(98)00111-0","volume":"286","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r15","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/S0009-2614(98)00866-5","volume":"294","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r16"},{"key":"2024020602131259300_r17","doi-asserted-by":"crossref","first-page":"1843","DOI":"10.1063\/1.442208","volume":"75","year":"1981","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r18","doi-asserted-by":"crossref","first-page":"5129","DOI":"10.1063\/1.449725","volume":"83","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r19","doi-asserted-by":"crossref","first-page":"7059","DOI":"10.1063\/1.464749","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r20","doi-asserted-by":"crossref","first-page":"6168","DOI":"10.1063\/1.469351","volume":"102","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r21","doi-asserted-by":"crossref","first-page":"9639","DOI":"10.1063\/1.473863","volume":"106","year":"1997","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r22","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1016\/S0009-2614(99)00752-6","volume":"310","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r23","doi-asserted-by":"crossref","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r24","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/S0166-1280(96)80048-0","volume":"388","year":"1996","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"2024020602131259300_r25","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/qua.560100102","volume":"10","year":"1976","journal-title":"Int. J. Quantum Chem., Quantum Chem. Symp."},{"key":"2024020602131259300_r26","doi-asserted-by":"crossref","first-page":"5968","DOI":"10.1063\/1.453520","volume":"87","year":"1987","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r27","doi-asserted-by":"crossref","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r28","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1063\/1.464303","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r29","doi-asserted-by":"crossref","first-page":"4572","DOI":"10.1063\/1.470645","volume":"103","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r30","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1021\/jp984048z","volume":"103","year":"1999","journal-title":"J. Phys. Chem."},{"key":"2024020602131259300_r31","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1063\/1.475370","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r32","doi-asserted-by":"crossref","first-page":"437","DOI":"10.1016\/S0009-2614(99)00179-7","volume":"302","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2024020602131259300_r33","doi-asserted-by":"crossref","first-page":"485","DOI":"10.1063\/1.481827","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r34","doi-asserted-by":"crossref","first-page":"5604","DOI":"10.1063\/1.481135","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r35","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1103\/PhysRev.126.1015","volume":"126","year":"1962","journal-title":"Phys. Rev."},{"key":"2024020602131259300_r36","doi-asserted-by":"crossref","first-page":"4142","DOI":"10.1063\/1.438187","volume":"71","year":"1979","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r37","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1063\/1.449481","volume":"83","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r38","doi-asserted-by":"crossref","first-page":"4484","DOI":"10.1063\/1.462811","volume":"96","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2024020602131259300_r39","doi-asserted-by":"crossref","first-page":"12960","DOI":"10.1021\/jp953749i","volume":"100","year":"1996","journal-title":"J. Phys. Chem."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/113\/20\/8880\/19168945\/8880_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/113\/20\/8880\/19168945\/8880_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T02:13:40Z","timestamp":1707185620000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/113\/20\/8880\/184377\/Basis-set-extrapolation-of-the-correlation-energy"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000,11,22]]},"references-count":39,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2000,11,22]]}},"URL":"https:\/\/doi.org\/10.1063\/1.1319644","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2000,11,22]]},"published":{"date-parts":[[2000,11,22]]}}}