Abstract
A polynomial version finite element method has been applied, within the Moller-Plesset theory, to calculate second-order pair and total correlation energies for several closed-shell systems with d electrons: Zn, Zn2+ and Cu+. The authors have employed basis sets including functions up to lmax=12, which are so close to completeness that radial extrapolation is not necessary, and produce extremely accurate results. The final values are compared with the most accurate values found in the literature, which were calculated using Slater basis functions. The agreement is relatively good in the case of the total correlation energies but not in some details of the electron correlation.
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More From: Journal of Physics B: Atomic, Molecular and Optical Physics
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