C..34 TH3:

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C..34 `TH3`:

Density and gradient dependent first and second row exchange-correlation functional. See reference [24] for more details.

$\begin{dmath} t=[7/6,4/3,3/2,5/3,{\frac {17}{12}},3/2,5/3,{\frac {11}{6}},5/3,{\... ... {11}{6}},2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3,{\frac {13}{12}}] ,\end{dmath}$

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

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

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

$\begin{dmath} \omega=[- 0.142542,- 0.783603,- 0.188875, 0.0426830,- 0.304953, 0... ...1157, 0.0121316, 0.441190,- 2.27167, 4.03051,- 2.28074, 0.0360204] ,\end{dmath}$

$\begin{dmath} n=19 ,\end{dmath}$

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

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

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

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

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

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

molpro@molpro.net
Sep 24, 2008