18.1.35 THGFL:

Next: 18.1.36 THGFC: Up: 18.1 Density Functionals Previous: 18.1.34 TH4:

D. J. Tozer, N. C. Handy and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)

Density dependent first row exchange-correlation functional for closed shell systems.

$\begin{displaymath} K= \sum _{i=1}^{n}\omega_{{i}}R_{{i}} ,\end{displaymath}$

(195)

where

$\begin{displaymath} n=4 ,\end{displaymath}$

(196)

$\begin{displaymath} R_{{i}}=\rho_{\alpha}^{t_{{i}}}+\rho_{\beta} ^{t_{{i}}} ,\end{displaymath}$

(197)

$\begin{displaymath} t = [7/6,4/3,3/2,5/3] \end{displaymath}$

(198)

and

$\begin{displaymath} \omega = [- 1.06141, 0.898203,- 1.34439, 0.302369] .\end{displaymath}$

(199)

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