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- W2008489596 abstract "The sources of error in electronic structure calculations arising from the truncation of the one-particle and n-particle expansions are examined with very large correlation consistent basis sets, in some cases up through valence 10-ζ quality, and coupled cluster methods, up through connected quadruple excitations. A limited number of full configuration interaction corrections are also considered. For cases where full configuration interaction calculations were unavailable or prohibitively expensive, a continued fraction approximation was used. In addition, errors arising from core∕valence and relativistic corrections are also probed for a number of small chemical systems. The accuracies of several formulas for estimating total energies and atomization energies in the complete basis set limit are compared in light of the present large basis set findings. In agreement with previous work, the CCSD(T) method is found to provide results that are closer to the CCSDTQ and full configuration-interaction results than the less approximate CCSDT method." @default.
- W2008489596 created "2016-06-24" @default.
- W2008489596 creator A5029596133 @default.
- W2008489596 creator A5041794676 @default.
- W2008489596 creator A5046036704 @default.
- W2008489596 date "2006-02-02" @default.
- W2008489596 modified "2023-10-15" @default.
- W2008489596 title "Sources of error in electronic structure calculations on small chemical systems" @default.
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