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/content/aip/journal/jcp/139/14/10.1063/1.4823832
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/content/aip/journal/jcp/139/14/10.1063/1.4823832
2013-10-08
2016-12-06

Abstract

The new coordinate-dependent pseudopotential for Na + 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 +. The treatment of core polarization by Kahros and Schwartz neglects the dynamic polarization of atomic cores which is much more important for Na + 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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