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C..1 ALYP: Lee, Yang and Parr Correlation Functional

See reference [7] for more details.

\begin{dmath} K= 4\,{\frac {A\rho_{\alpha}\rho_{\beta}Z}{\rho}}+AB\omega\, \left... ...eft( \rho_{s} \right) ^{2} \right) \sigma_{\bar s \bar s} \right) ,\end{dmath} where \begin{dmath} \omega={e^{-{\frac {c}{\sqrt [3]{\rho}}}}}Z{\rho}^{-11/3} ,\end{dmath} \begin{dmath} \delta={\frac {c}{\sqrt [3]{\rho}}}+{\frac {dZ}{\sqrt [3]{\rho}}} ,\end{dmath} \begin{dmath} B= 0.04918 ,\end{dmath} \begin{dmath} A= 0.132 ,\end{dmath} \begin{dmath} c= 0.2533 ,\end{dmath} \begin{dmath} d= 0.349 ,\end{dmath} \begin{dmath} e=3/10\,{3}^{2/3} \left( {\pi }^{2} \right) ^{2/3} \end{dmath} and \begin{dmath} Z= \left( 1+{\frac {d}{\sqrt [3]{\rho}}} \right) ^{-1} .\end{dmath}

molpro@molpro.net
Oct 10, 2007