Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

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Abstract

Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron affinities and dissociation energies thus obtained are of comparable quality to those of other density functionals.

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