C..38 THGFCO:

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C..38 `THGFCO`:

Density and gradient dependent first row exchange-correlation functional. See reference [25] for more details.

$\begin{dmath} t=[7/6,4/3,3/2,5/3,4/3,3/2,5/3,{\frac {11}{6}},3/2,5/3,{\frac {11}{6}}, 2,3/2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3] ,\end{dmath}$

$\begin{dmath} u=[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1] ,\end{dmath}$

$\begin{dmath} v=[0,0,0,0,1,1,1,1,2,2,2,2,0,0,0,0,0,0,0,0] ,\end{dmath}$

$\begin{dmath} w=[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0] ,\end{dmath}$

$\begin{dmath} \omega=[- 0.962998, 0.860233,- 1.54092, 0.381602,- 0.210208, 0.391... ...41,- 0.0568280, 0.0288585, 0.368326,- 0.328799,- 1.22595, 1.36412] ,\end{dmath}$

$\begin{dmath} n=20 ,\end{dmath}$

$\begin{dmath} R_{{i}}= \left( \rho \left( a \right) \right) ^{t_{{i}}}+ \left( \rho \left( b \right) \right) ^{t_{{i}}} ,\end{dmath}$

$\begin{dmath} S_{{i}}= \left( {\frac {\rho \left( a \right) -\rho \left( b \right) }{ \rho}} \right) ^{2\,u_{{i}}} ,\end{dmath}$

$\begin{dmath} X_{{i}}=1/2\,{\frac { \left( \sqrt {\sigma \left( {\it aa} \right)... ...ft( {\it bb} \right) } \right) ^{v_{{i}}}}{{\rho}^{4/3\,v_{{i}}}}} ,\end{dmath}$

$\begin{dmath} Y_{{i}}= \left( {\frac {\sigma \left( {\it aa} \right) +\sigma \le... ...\sigma \left( {\it bb} \right) }}{{\rho}^{8/3}}} \right) ^{w_{{i}}} ,\end{dmath}$

$\begin{dmath} f=\sum _{i=1}^{n}\omega_{{i}}R_{{i}}S_{{i}}X_{{i}}Y_{{i}} ,\end{dmath}$

$\begin{dmath} G=\sum _{i=1}^{n}1/2\,\omega_{{i}} \left( \rho \left( s \right) ... ...\left( \rho \left( s \right) \right) ^{4/3\,v_{{i}}} \right) ^{-1} .\end{dmath}$

molpro@molpro.net
Sep 24, 2008