Next: C..5 B88CMASK: Up: C. Density functional descriptions Previous: C..3 B86R: X Re-optimised


C..4 B86: X $\alpha\beta\gamma$

Divergence free semiempirical gradient-corrected exchange energy functional. $\lambda=\gamma$ in ref. See reference [10] for more details.

\begin{dmath} K= \sum_s -{\frac {c \left( \rho_{s} \right) ^{4/3} \left( 1+\beta... ... \right) ^{2} \right) }{1+\lambda\, \left( \chi_{s} \right) ^{2 }}} ,\end{dmath} where \begin{dmath} c=3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}} ,\end{dmath} \begin{dmath} \beta= 0.0076 \end{dmath} and \begin{dmath} \lambda= 0.004 .\end{dmath} To avoid singularities in the limit $\rho_{\bar{s}}\rightarrow 0$ \begin{dmath} G= -{\frac {c \left( \rho_{s} \right) ^{4/3} \left( 1+\beta\, \lef... ... \right) ^{2} \right) }{1+\lambda\, \left( \chi_{s} \right) ^{2 }}} .\end{dmath}

molpro@molpro.net
Oct 10, 2007