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Up: 18.1 Density Functionals
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18.1.8 B97R: B97 Re-parameterized by Hamprecht et al. B97R=B97R + 0.21Exact Exchange
F. A. Hamprecht, A. J. Cohen, D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)
Re-parameterization of the B97 functional in a self-consistent procedure by Hamprecht et al. B97RDF is given by
![\begin{displaymath}
A
=
[ 0.955689, 0.788552,- 5.47869]
,\end{displaymath}](img341.gif) |
(44) |
![\begin{displaymath}
B
=
[ 0.0820011, 2.71681,- 2.87103]
,\end{displaymath}](img342.gif) |
(45) |
![\begin{displaymath}
C
=
[ 0.789518, 0.573805, 0.660975]
\end{displaymath}](img343.gif) |
(46) |
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002