Abstract
A comparison is made of various local and gradient-corrected correlation energy functionals, Ec(n,m), for positive, neutral and negative ions with atomic numbers between 1 and 30. The improvement in the total correlation energy, in c, from the gradient corrected Ec(n,m) is not always transferred to the correlation energy differences, e.g. correlation energy contributions, Delta in c, to ionisation potentials (IP) and electron affinities (EA). Particular attention is given to the 3d transition series, where none of the presently Ec(n,m) reproduce the experimental Delta in c very well. An identity for differences in energy functionals of Vosko and Lagowski (1986) is used to express Delta Ec directly in terms of the number and spin magnetic moment density differences and 'effective potentials'. The trends in the IP and EA Delta in c for the 3d transition series elements are analysed using this identity, and the inadequacies of presently available Ec(n,m) are discussed.
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