C..48 PW86: .

GGA Exchange Functional. \begin{dmath}
g=1/2\,E \left( 2\,\rho \left( s \right) \right)
,\end{dmath}

\begin{dmath}
E \left( n \right) =-3/4\,\sqrt [3]{3}\sqrt [3]{{\pi }^{-1}}{n}^{4/3}F
\left( S \right)
,\end{dmath}

\begin{dmath}
F \left( S \right) = \left( 1+ 1.296\,{S}^{2}+14\,{S}^{4}+ 0.2\,{S}^{6}
\right) ^{1/15}
,\end{dmath}

\begin{dmath}
S=1/12\,{\frac {\chi \left( s \right) {6}^{2/3}}{\sqrt [3]{{\pi }^{2}}}
}
,\end{dmath}

\begin{dmath}
G=1/2\,E \left( 2\,\rho \left( s \right) \right)
.\end{dmath}



molpro@molpro.net 2018-10-21