C..26 PBEXREV: Revised PBE Exchange Functional

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C..26 `PBEXREV`: Revised PBE Exchange Functional

Changes the value of the constant R from the original PBEX functional See reference [20] for more details.

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

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

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

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

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

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

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

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

molpro@molpro.net
Sep 24, 2008