Next: 18.1.35 THGFL: Up: 18.1 Density Functionals Previous: 18.1.33 TH3:


18.1.34 TH4:

D. J. Tozer and N. C. Handy, Mol. Phys. 94, 70 (1998)

Density an gradient dependent first and second row exchange-correlation functional of the form TH2 but with


$\displaystyle t
=$ $\textstyle [7/6,4/3,3/2,5/3,{\frac {17}{12}},3/2,5/3,{\frac {11}{6}},5/3,$    
  $\textstyle {\frac {
11}{6}},2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3,{\frac {13}{12}}]
,$   (190)


\begin{displaymath}
u
=
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0]
,\end{displaymath} (191)


\begin{displaymath}
v
=
[0,0,0,0,1,1,1,1,2,2,2,0,0,0,0,0,0,0,0]
,\end{displaymath} (192)


\begin{displaymath}
w
=
[0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0]
\end{displaymath} (193)

and
$\displaystyle \omega
=$ $\textstyle [ 0.0677353,- 1.06763,- 0.0419018, 0.0226313,- 0.222478,$    
  $\textstyle 0.283432,-
0.0165089,- 0.0167204,- 0.0332362, 0.0162254,$    
  $\textstyle - 0.000984119, 0.0376713,
- 0.0653419, 0.0222835, 0.375782,$    
  $\textstyle - 1.90675, 3.22494,- 1.68698,-
0.0235810]
.$   (194)



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