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C..47 PBEXREV: Revised PBE Exchange Functional

Changes the value of the constant R from the original PBEX functional \begin{dmath}
g=1/2\,E \left( 2\,\rho \left( s \right) \right)
,\end{dmath}

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

\begin{dmath}
E \left( n \right) =-3/4\,{\frac {\sqrt [3]{3}\sqrt [3]{{\pi }^{2}}{n}^
{4/3}F \left( S \right) }{\pi }}
,\end{dmath}

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

\begin{dmath}
F \left( S \right) =1+R-R \left( 1+{\frac {\mu\,{S}^{2}}{R}} \right) ^{
-1}
,\end{dmath}

\begin{dmath}
R= 1.245
,\end{dmath}

\begin{dmath}
\mu=1/3\,\delta\,{\pi }^{2}
,\end{dmath}

\begin{dmath}
\delta= 0.066725
.\end{dmath}



molpro@molpro.net 2018-06-18