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Molecular core-valence correlation effects involving the post- elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
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10.1063/1.3503659
/content/aip/journal/jcp/133/17/10.1063/1.3503659
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3503659

Figures

Image of FIG. 1.
FIG. 1.

Convergence of the R/UCCSD (a) core-valence and (b) core-core pair energies, where and .

Image of FIG. 2.
FIG. 2.

Basis set dependence of calculated CCSD(T) core correlation effects on and of the group 15 homonuclear diatomics including (a) correlation and (b) just correlation.

Image of FIG. 3.
FIG. 3.

The difference between cc-pwCVXZ-PP and cc-pVXZ-PP values of and for the group 15 nitrides as a function of the cardinal number for (a) HF and (b) frozen-core CCSD(T).

Tables

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Table I.

Compositions of the contracted cc-pwCVXZ-PP basis sets relative to the original cc-pVXZ-PP ones.

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Table II.

Calculated CCSD(T) frozen-core (valence) and outer-core correlation contributions for , , and for various post- homonuclear diatomics.

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Table III.

Calculated CCSD(T) frozen-core (valence) and outer-core correlation contributions for , , and for some post- diatomic chlorides, nitrides, and fluorides. The core electrons of Cl, N, or F were not correlated.

Generic image for table
Table IV.

Differences between PP and all-electron DKH results for all post- molecules (calculated as PP – DKH). It should be noted that scalar relativistic effects have not been included for the non-post- elements in the PP work while they are present in the DKH calculations. The pseudopotential calculations employed cc-pwCVXZ-PP sets, while the DKH calculations used cc-pwCVXZ-DK. The aug-cc-pVXZ(-DK) and aug-cc- sets were used for the first row atoms N, F, and Cl, respectively.

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/content/aip/journal/jcp/133/17/10.1063/1.3503659
2010-11-03
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/17/10.1063/1.3503659
10.1063/1.3503659
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