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19.1.32 TH2:

D. J. Tozer and N. C. Handy, J. Chem. Phys. 102, 3162 (1998)

Density and gradient dependent first row exchange-correlation functional of the form TH1 but with


\begin{displaymath} n=19 ,\end{displaymath} (179)


$\displaystyle t =$ $\textstyle [{\frac {13}{12}},7/6,4/3,3/2,5/3,{\frac {17}{12}},3/2,5/3,{\frac {11}{ 6}},5/3,$    
  $\textstyle {\frac {11}{6}},2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3] ,$   (180)


\begin{displaymath} u = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1] ,\end{displaymath} (181)


\begin{displaymath} v = [0,0,0,0,0,1,1,1,1,2,2,2,0,0,0,0,0,0,0] ,\end{displaymath} (182)


\begin{displaymath} w = [0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0] \end{displaymath} (183)

and
$\displaystyle \omega$ $\textstyle =$ $\displaystyle [ 0.678831,- 1.75821, 1.27676,- 1.60789, 0.365610,$  
    $\displaystyle - 0.181327, 0.146973, 0.147141,- 0.0716917,- 0.0407167,$  
    $\displaystyle 0.0214625,- 0.000768156,0.0310377,- 0.0720326, 0.0446562,$  
    $\displaystyle - 0.266802, 1.50822,- 1.94515, 0.679078] .$ (184)


Next: 19.1.33 TH3: Up: 19.1 Density Functionals Previous: 19.1.31 TH1:

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Feb 26, 2003