Next: 18.1.9 BR: Becke-Roussel Exchange Up: 18.1 Density Functionals Previous: 18.1.7 B97: B97=B97DF +


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} (44)


\begin{displaymath}
B
=
[ 0.0820011, 2.71681,- 2.87103]
,\end{displaymath} (45)


\begin{displaymath}
C
=
[ 0.789518, 0.573805, 0.660975]
\end{displaymath} (46)



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002