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
Hauptverfasser: Aymar, M., Dulieu, O.
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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2222354