{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T16:34:06Z","timestamp":1773938046552,"version":"3.50.1"},"reference-count":79,"publisher":"AIP Publishing","issue":"24","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,6,28]]},"abstract":"<jats:p>A simple, yet reliable, scheme based on treating uniformly singlet-pair and triplet-pair interactions is suggested to extrapolate atomic and molecular electron correlation energies calculated at two basis-set levels of ab initio theory to the infinite one-electron basis-set limit. The novel dual-level method is first tested on extrapolating the full correlation in single-reference coupled-cluster singles and doubles energies for the closed-shell systems CH2(A11), H2O, HF, N2, CO, Ne, and F2 with correlation-consistent basis sets of the type cc-pVXZ (X=D,T,Q,5,6) reported by Klopper [Mol. Phys.\u20086, 481 (2001)] against his own benchmark calculations with large uncontracted basis sets obtained from explicit correlated singles and doubles coupled-cluster theory. Comparisons are also reported for the same data set but using both single-reference M\u00f8ller-Plesset and coupled-cluster doubles methods. The results show a similar, often better, accordance with the target results than Klopper\u2019s extrapolations where singlet-pair and triplet-pair energies are extrapolated separately using the popular X\u22123 and X\u22125 dual-level laws, respectively. Applications to the extrapolation of the dynamical correlation in multireference configuration interaction calculations carried out anew for He, H2, HeH+, He2++, H3+(1A\u20321), H3+(1A\u20323), BH, CH, NH, OH, FH, B2, C2, N2, O2, F2, BO, CO, NO, BN, CN, SH, H2O, and NH3 with standard augmented correlation-consistent basis sets of the type aug-cc-pVXZ\u2008(X=D,T,Q,5,6) are also reported. Despite lacking accurate theoretical or experimental data for comparison in the case of most diatomic systems, the new method also shows in this case a good performance when judged from the results obtained with the traditional schemes which extrapolate using the two largest affordable basis sets. For the Hartree-Fock and complete-active space self-consistent field energies, a simple pragmatic extrapolation rule is examined whose results are shown to compare well with the ones obtained from the best reported schemes.<\/jats:p>","DOI":"10.1063\/1.2741259","type":"journal-article","created":{"date-parts":[[2007,6,25]],"date-time":"2007-06-25T22:15:13Z","timestamp":1182809713000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":181,"title":["Extrapolating to the one-electron basis-set limit in electronic structure calculations"],"prefix":"10.1063","volume":"126","author":[{"given":"A. J. 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