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

Divergence free semiempirical gradient-corrected exchange energy functional. $\lambda=\gamma$ in ref. \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 2018-12-09