Comment on “Calculation of accurate permanent dipole moments of the lowest Σ + 1 , 3 states of heteronuclear alkali dimers using extended basis sets” [J. Chem. Phys. 122, 204302 (2005)]
A few typing errors are corrected in Tables II and III of the quoted paper. In addition, we included an exhaustive list of sets of cut-off radii used by various authors in their effective core polarization potentials. Indeed the final results are very sensitive to the initial adjustment of atomic en...
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Veröffentlicht in: | The Journal of chemical physics 2006-07, Vol.125 (4), p.047101-047101-2 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | A few typing errors are corrected in Tables II and III of the quoted paper. In addition, we included an exhaustive list of sets of cut-off radii used by various authors in their effective core polarization potentials. Indeed the final results are very sensitive to the initial adjustment of atomic energies, and such a report should guide the interested readers through the corresponding literature. Moreover, it is emphasized that the values of cut-off parameters strongly depend on the chosen Gaussian basis set. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.2222354 |