18.1.36 THGFC:

Next: 18.1.37 THGFCFO: Up: 18.1 Density Functionals Previous: 18.1.35 THGFL:

18.1.36 `THGFC`:

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

Density and gradient dependent first row exchange-correlation functional for closed shell systems. Total energies are improved by adding , where is the number of electrons and .

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

(200)

where

$\begin{displaymath} n=12 ,\end{displaymath}$

(201)

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

(202)

$\begin{displaymath} X_{{i}}={\frac {\sigma_{\alpha \alpha}^{v_{ {i}/2}}+\sigma_{\beta \beta}^{v_{{i}/2}}}{{2\rho}^{4v_{{i}}/ 3 }}} ,\end{displaymath}$

(203)

$\begin{displaymath} t = [7/6,4/3,3/2,5/3,4/3,3/2,5/3,{\frac {11}{6}},3/2,5/3,{\frac {11}{6}},2] ,\end{displaymath}$

(204)

$\begin{displaymath} v = [0,0,0,0,1,1,1,1,2,2,2,2] \end{displaymath}$

(205)

and

$\displaystyle \omega$	$\textstyle =$	$\displaystyle [- 0.864448, 0.565130,- 1.27306, 0.309681,- 0.287658, 0.588767,$
		$\displaystyle - 0.252700, 0.0223563, 0.0140131,- 0.0826608, 0.0556080,$
		$\displaystyle - 0.00936227] .$	(206)

Next: 18.1.37 THGFCFO: Up: 18.1 Density Functionals Previous: 18.1.35 THGFL:

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