Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr
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چکیده
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 ) arc used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron aftinities and dissociation energies thus obtamed are ofcomparable quality to those of other density functionals.
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تاریخ انتشار 1989