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


18.1.35 THGFL:

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