Next: 18.1.33 TH3: Up: 18.1 Density Functionals Previous: 18.1.31 TH1:


18.1.32 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: 18.1.33 TH3: Up: 18.1 Density Functionals Previous: 18.1.31 TH1:

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002