Next: 18.1.34 TH4: Up: 18.1 Density Functionals Previous: 18.1.32 TH2:


18.1.33 TH3:

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

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


$\displaystyle t
=$ $\textstyle [7/6,4/3,3/2,5/3,{\frac {17}{12}},3/2,5/3,{\frac {11}{6}},5/3,$    
  $\textstyle {\frac {
11}{6}},2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3,{\frac {13}{12}}]
,$   (185)


\begin{displaymath}
u
=
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0]
,\end{displaymath} (186)


\begin{displaymath}
v
=
[0,0,0,0,1,1,1,1,2,2,2,0,0,0,0,0,0,0,0]
,\end{displaymath} (187)


\begin{displaymath}
w
=
[0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0]
\end{displaymath} (188)

and
$\displaystyle \omega$ $\textstyle =$ $\displaystyle [- 0.142542,- 0.783603,- 0.188875, 0.0426830,- 0.304953,$  
    $\displaystyle 0.430407,
- 0.0997699, 0.00355789,- 0.0344374, 0.0192108,$  
    $\displaystyle - 0.00230906, 0.0235189,-0.0331157, 0.0121316, 0.441190,$  
    $\displaystyle - 2.27167, 4.03051,- 2.28074, 0.0360204
]
.$ (189)



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