2013
DOI: 10.1063/1.4823770
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Erratum: “Going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to ${\rm Na}_2^+ $ Na 2+” [J. Chem. Phys. 138, 054110 (2013)]

Abstract: In our original paper, 1 we presented a method for the development of coordinate-dependent pseudopotentials that was designed to reproduce all-electron quantum chemistry calculations of Hartree-Fock (HF) quality from bonding to complete dissociation. Our method is based on the Phillips-Kleinman formalism (PK), 2 and as such, can be straightfor

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Cited by 3 publications
(11 citation statements)
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“…10 In the application of our method to the sodium dimer cation, we made a sign error in the expression for the basis set with which we calculated the molecular pseudoorbital and thus the corresponding pseudopotential; this error required us to re-calculate the coordinate-dependent pseudopotential for sodium dimer cation. 11 As a result of the error, the calculations specific to Na + 2 in our original paper overestimated the effects of core-core polarization, giving an incorrect picture for the charge density of the molecule's bonding electron (Fig. 5 of Ref.…”
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“…10 In the application of our method to the sodium dimer cation, we made a sign error in the expression for the basis set with which we calculated the molecular pseudoorbital and thus the corresponding pseudopotential; this error required us to re-calculate the coordinate-dependent pseudopotential for sodium dimer cation. 11 As a result of the error, the calculations specific to Na + 2 in our original paper overestimated the effects of core-core polarization, giving an incorrect picture for the charge density of the molecule's bonding electron (Fig. 5 of Ref.…”
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confidence: 99%
“…Thus, our method provides a means to correctly reproduce the potential energy curve obtained via an all-electron Hartree-Fock calculation with a one-electron coordinate-dependent pseudopotential based on unoptimized, non-norm-conserving atomic potentials without using a single adjustable parameter. 4 This was precisely the aim of our work. SFS go on to state that our approach is problematic precisely because it is based on unoptimized non-norm-conserving 16 "frozen core" atomic potentials.…”
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