Parameters defining the basis sets used for all species.
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s-DZP stands for short DZP. and are the cutoff radii (in Bohr) for first and second ζ orbitals, respectively [42]. V0 (in Ry) and rs (in percentage of ): parameters used for soft-confinement [43]. V0 = ∞ indicates hard confinement at . Q and λ: parameters for additional Coulombic confining potential for polarization orbitals [44]. ‘P’: polarization orbital is obtained from a free atom in an electric field [42].
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2020-06-16
