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Comment on “Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na2 +
” [J. Chem. Phys.138, 054110 (2013)]
11. P. Pyykkö and H. Stoll, Relativistic Pseudopotential Calculations, Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, edited by A. Hinchliffe (R.S.C., Cambridge, UK, 2000).
14.In an Erratum15 KSch have now corrected the vibrational frequencies, which apparently have been switched in the original paper.
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The new coordinate-dependent pseudopotential for Na 2 + by Kahros and Schwartz [J. Chem. Phys.138, 054110 (2013)] is assessed and compared to the pseudopotential approach by Fuentealba et al. [Chem. Phys. Lett.89, 418 (1982)] which incorporates the coordinate-dependent core-polarization potential by Müller and Meyer [J. Chem. Phys.80, 3311 (1984)]. In contrast to the latter approach, the one by Kahros and Schwartz does not reproduce the accurately known experimental data and/or high level theoretical results for Na 2 +. The treatment of core polarization by Kahros and Schwartz neglects the dynamic polarization of atomic cores which is much more important for Na 2 + than the static one. On the other hand, the Kahros and Schwartz method heavily overestimates frozen-core corrections at the Hartree-Fock level by compounding them with artifacts of a superposition of non-norm-conserving pseudopotentials.
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