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On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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10.1063/1.3613639
/content/aip/journal/jcp/135/4/10.1063/1.3613639
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3613639

Figures

Image of FIG. 1.
FIG. 1.

Variation in the Schwenke extrapolation coefficients for the aug-cc-pVnZ basis sets.

Image of FIG. 2.
FIG. 2.

Convergence of the CO2 estimated complete basis set CCSD(T)(FC) atomization energies (kcal/mol) as a function of the maximum angular momentum (ℓmax) in the orbital basis set. The open shell atomic asymptotes were treated with the R/UCCSD(T) method.

Image of FIG. 3.
FIG. 3.

Convergence of the CO2 CCSD(T)-F12b atomization energy (kcal/mol) as a function of the maximum angular momentum (ℓmax) in the orbital basis set (ℓmax).

Image of FIG. 4.
FIG. 4.

Convergence of the CCSD(T)/CBS extrapolation statistics as a function of the basis set quality for the large standard method reference set. The 1/ℓmax 3 (2) values were obtained by separately extrapolating the Hartree-Fock and correlation energies. All other values, except those labeled Schwenke, correspond to extrapolation of the total CCSD(T) energies.

Image of FIG. 5.
FIG. 5.

Number of instances in which the CBS extrapolation error, measured with respect to the best available values, exceeds the error in the raw result by more than 0.05 kcal/mol.

Tables

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Table I.

List of molecules and corresponding largest basis sets.a

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Table II.

Raw CCSD(T)(FC) atomization energies errors (kcal/mol).a

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Table III.

Comparison of F12b reference correlation energies and standard CCSD(T) values.a

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Table IV.

Impact of separate HF/correlation CBS extrapolations on CCSD(T) atomization energies.a

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Table V.

CBS performance statistics of atomization energies obtained relative to the standard CCSD(T) reference set (kcal/mol).a

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Table VI.

CBS performance statistics obtained relative to the Explicitly correlated CCSD(T) reference set (kcal/mol).a

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Table VII.

Raw CCSD(T)-F12b and F12b/CBS performance statistics obtained relative to the explicitly correlated CCSD(T) reference set (kcal/mol).a

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/content/aip/journal/jcp/135/4/10.1063/1.3613639
2011-07-22
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3613639
10.1063/1.3613639
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