Next: 18.1.5 B88: Up: 18.1 Density Functionals Previous: 18.1.3 B86R: X Re-optimised


18.1.4 B88C:

A. D. Becke, J. Chem. Phys. 88, 1053 (1988)

Correlation functional depending on the B86MGC exchange functional with empirical atomic parameters, $t$ and $u$. B86MGC should be used in conjunction with B88C.


$\displaystyle K$ $\textstyle =$ $\displaystyle - 0.8 \rho_{\alpha}\rho_{\beta}{q}^{2}\left (1-{\frac {\ln (1+q)}{q}}
\right )$  
  $\textstyle -0.01$ $\displaystyle \sum_s
\rho_{s}d{z}^{4}\left (1-2 {\frac {\ln (1+1/2 z)}{z}}\right )
,$ (15)

where
\begin{displaymath}
q=t\left (x_\alpha+x_\beta\right )
,\end{displaymath} (16)


\begin{displaymath}
x_{\alpha}= 0.5 \left (c\rho_{\alpha}^{1/3}+{\frac {\beta ...
...t (1+\lambda 
\chi_{\alpha}^{2}\right )^{4/5}}}\right )^{-1}
,\end{displaymath} (17)


\begin{displaymath}
x_\beta= 0.5 \left (c\rho_{\beta}^{1/3}+{\frac {\beta 
\ch...
...ft (1+\lambda 
\chi_{\beta}^{2}\right )^{4/5}}}\right )^{-1}
,\end{displaymath} (18)


\begin{displaymath}
t= 0.63
,\end{displaymath} (19)


\begin{displaymath}
z=2 ux_s
,\end{displaymath} (20)


\begin{displaymath}
x_s= 0.5 \rho_{s}\left (c\rho_{s}^{4/3}+{\frac {\beta 
\ch...
...{\left (1+
\lambda \chi_{s}^{2}\right )^{4/5}}}\right )^{-1}
,\end{displaymath} (21)


\begin{displaymath}
u= 0.96
,\end{displaymath} (22)


\begin{displaymath}
d=\tau_{s}-\frac {\sigma_{ss}}{4\rho_{s}}
,\end{displaymath} (23)


\begin{displaymath}
c=\frac{3}{2}\left (\frac{3}{4\pi}\right )^{1/3}
,\end{displaymath} (24)


\begin{displaymath}
\beta= 0.00375
\end{displaymath} (25)

and
\begin{displaymath}
\lambda= 0.007
.\end{displaymath} (26)



Next: 18.1.5 B88: Up: 18.1 Density Functionals Previous: 18.1.3 B86R: X Re-optimised

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