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Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies
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10.1063/1.3547262
/content/aip/journal/jcp/134/4/10.1063/1.3547262
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3547262

Figures

Image of FIG. 1.
FIG. 1.

Percentage of the ℓ = 5 (circles) and “exact” (squares) FEM-MP2 correlation energy recovered by the finite GTF basis set calculations for the closed-shell atoms from Ar (N = 18) to Rn (N = 86).

Image of FIG. 2.
FIG. 2.

The ratio . The values of R = 1.125 and 1.236 for He and Be, respectively, are off the scale.

Tables

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Table I.

Correlation energies, , in hartrees.

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Table II.

Basis set composition and size; and N are the number of primitive and contracted GTF, respectively.

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Table III.

MP2 correlation energies , in hartrees, and the fraction of arising from electrons with paired spins.

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Table IV.

Coupled-cluster correlation energies corrected for basis-set truncation errors and related uncertainties for heavy closed-shell atoms. All energies are in hartrees.

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Table V.

Values of , in hartrees, obtained by three variants (see text) of the spin-component scaled SCS-MP2 method.

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Table VI.

Mean and maximum APE with respect to our best values of for Ca to Rn as listed in Table IV.

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/content/aip/journal/jcp/134/4/10.1063/1.3547262
2011-01-24
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/4/10.1063/1.3547262
10.1063/1.3547262
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