C..30 PW92C: Perdew-Wang 1992 GGA Correlation Functional

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C..30 `PW92C`: Perdew-Wang 1992 GGA Correlation Functional

Electron-gas correlation energy. See reference [2] for more details.

$\begin{dmath} T=[ 0.031091, 0.015545, 0.016887] ,\end{dmath}$

$\begin{dmath} U=[ 0.21370, 0.20548, 0.11125] ,\end{dmath}$

$\begin{dmath} V=[ 7.5957, 14.1189, 10.357] ,\end{dmath}$

$\begin{dmath} W=[ 3.5876, 6.1977, 3.6231] ,\end{dmath}$

$\begin{dmath} X=[ 1.6382, 3.3662, 0.88026] ,\end{dmath}$

$\begin{dmath} Y=[ 0.49294, 0.62517, 0.49671] ,\end{dmath}$

$\begin{dmath} P=[1,1,1] ,\end{dmath}$

$\begin{dmath} f=\rho\,\epsilon \left( \rho \left( a \right) ,\rho \left( b \right) \right) ,\end{dmath}$

$\begin{dmath} \epsilon \left( \alpha,\beta \right) =e \left( r \left( \alpha,\be... ...ght) \right) \left( \zeta \left( \alpha,\beta \right) \right) ^{4} ,\end{dmath}$

$\begin{dmath} r \left( \alpha,\beta \right) =1/4\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{ \frac {1}{\pi \, \left( \alpha+\beta \right) }}} ,\end{dmath}$

$\begin{dmath} \zeta \left( \alpha,\beta \right) ={\frac {\alpha-\beta}{\alpha+\beta}} ,\end{dmath}$

$\begin{dmath} \omega \left( z \right) ={\frac { \left( 1+z \right) ^{4/3}+ \left( 1-z \right) ^{4/3}-2}{2\,\sqrt [3]{2}-2}} ,\end{dmath}$

$\begin{dmath} e \left( r,t,u,v,w,x,y,p \right) =-2\,t \left( 1+ur \right) \ln ... ...}{t \left( v\sqrt {r}+wr+x{r}^{3/2}+y{r}^{p+1} \right) }} \right) ,\end{dmath}$

$\begin{dmath} c= 1.709921 .\end{dmath}$

molpro@molpro.net
Sep 24, 2008