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Up: 17.1 Density Functionals
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17.1.4 LYP: Lee-Yang-Parr (1988) gradient-corrected correlation energy
C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37 (1988) 785;
B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Letters 157 (1989)
200.
where
and the constants are
.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000