2006
DOI: 10.1016/j.cplett.2006.10.026
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Gaussian basis sets of 5 zeta valence quality for correlated wave functions

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Cited by 39 publications
(38 citation statements)
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“…It is not surprising, since the atomic SCF energy loss in a general contraction is, in general, smaller than that observed in a segmented contraction, and this result is reflected in the total HF energy of a molecule, whose wave function is formed from atomic basis sets. On the other hand, we verified that when comparing the second order correlation energies computed with the cc-pVXZ and XZP (X = 2, 3, 4, and 5) sets, the opposite occurred, i.e., the correlation energies calculated with the sets of Jorge and co-workers [7][8][9] were in general better. The largest errors obtained with the 5ZP and cc-pV5Z basis sets are respectively 5.2 and 4.3 mhartree for ClB.…”
Section: Resultsmentioning
confidence: 57%
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“…It is not surprising, since the atomic SCF energy loss in a general contraction is, in general, smaller than that observed in a segmented contraction, and this result is reflected in the total HF energy of a molecule, whose wave function is formed from atomic basis sets. On the other hand, we verified that when comparing the second order correlation energies computed with the cc-pVXZ and XZP (X = 2, 3, 4, and 5) sets, the opposite occurred, i.e., the correlation energies calculated with the sets of Jorge and co-workers [7][8][9] were in general better. The largest errors obtained with the 5ZP and cc-pV5Z basis sets are respectively 5.2 and 4.3 mhartree for ClB.…”
Section: Resultsmentioning
confidence: 57%
“…We recall that the basis sets of Jorge and co-workers [7][8][9] were implemented by employing the segmented contraction scheme, whereas the sets of Dunning and co-workers 4,5 use the general contraction scheme of Raffenetti. 6 As a consequence to use the segmented contraction scheme, the extrapolated energies obtained from the basis sets constructed by Jorge and co-workers are closer to the corresponding HF limits than the extrapolations derived from the correlation consistent basis sets.…”
Section: Resultsmentioning
confidence: 99%
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