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C..56 TH3: .

Density and gradient dependent first and second row exchange-correlation functional. \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 2018-04-19