C..1 B86: X

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C..1 `B86`: X $\alpha\beta\gamma$

Divergence free semiempirical gradient-corrected exchange energy functional. $\lambda=\gamma$ in ref. See reference [7] for more details.

$\begin{dmath} g=-{\frac {c \left( \rho \left( s \right) \right) ^{4/3} \left( 1+... ... \right) }{1+\lambda \, \left( \chi \left( s \right) \right) ^{2}}} ,\end{dmath}$

$\begin{dmath} G=-{\frac {c \left( \rho \left( s \right) \right) ^{4/3} \left( 1+... ... \right) }{1+\lambda \, \left( \chi \left( s \right) \right) ^{2}}} ,\end{dmath}$

$\begin{dmath} c=3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}} ,\end{dmath}$

$\begin{dmath} \beta= 0.0076 ,\end{dmath}$

$\begin{dmath} \lambda= 0.004 .\end{dmath}$

molpro@molpro.net
Sep 24, 2008