Convergence of the R/UCCSD (a) core-valence and (b) core-core pair energies, where and .
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.
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).
Compositions of the contracted cc-pwCVXZ-PP basis sets relative to the original cc-pVXZ-PP ones.
Calculated CCSD(T) frozen-core (valence) and outer-core correlation contributions for , , and for various post- homonuclear diatomics.
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.
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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