C..5 B88C: Becke 1988 Correlation Functional

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C..5 `B88C`: Becke 1988 Correlation Functional

Correlation functional depending on B86MGC exchange functional with empirical atomic parameters,

and

. The exchange functional that is used in conjunction with B88C should replace B88MGC here. See reference [10] for more details.

$\begin{dmath} f=- 0.8\,\rho \left( a \right) \rho \left( b \right) {q}^{2} \left( 1-{ \frac {\ln \left( 1+q \right) }{q}} \right) ,\end{dmath}$

$\begin{dmath} q=t \left( x+y \right) ,\end{dmath}$

$\begin{dmath} x= 0.5\, \left( c\sqrt [3]{\rho \left( a \right) }+{\frac {\beta\,... ... \chi \left( a \right) \right) ^ {2} \right) ^{4/5}}} \right) ^{-1} ,\end{dmath}$

$\begin{dmath} y= 0.5\, \left( c\sqrt [3]{\rho \left( b \right) }+{\frac {\beta\,... ... \chi \left( b \right) \right) ^ {2} \right) ^{4/5}}} \right) ^{-1} ,\end{dmath}$

$\begin{dmath} t= 0.63 ,\end{dmath}$

$\begin{dmath} g=- 0.01\,\rho \left( s \right) d{z}^{4} \left( 1-2\,{\frac {\ln \left( 1+1/2\,z \right) }{z}} \right) ,\end{dmath}$

$\begin{dmath} z=2\,ur ,\end{dmath}$

$\begin{dmath} r= 0.5\,\rho \left( s \right) \left( c \left( \rho \left( s \right... ... \chi \left( s \right) \right) ^{2} \right) ^{4/5}}} \right) ^{ -1} ,\end{dmath}$

$\begin{dmath} u= 0.96 ,\end{dmath}$

$\begin{dmath} d=\tau \left( s \right) -1/4\,{\frac {\sigma \left( {\it ss} \right) }{ \rho \left( s \right) }} ,\end{dmath}$

$\begin{dmath} G=- 0.01\,\rho \left( s \right) d{z}^{4} \left( 1-2\,{\frac {\ln \left( 1+1/2\,z \right) }{z}} \right) ,\end{dmath}$

$\begin{dmath} c=3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}} ,\end{dmath}$

$\begin{dmath} \beta= 0.00375 ,\end{dmath}$

$\begin{dmath} \lambda= 0.007 .\end{dmath}$

molpro@molpro.net
Sep 24, 2008