C..40 THGFC:

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C..40 `THGFC`:

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

. See reference [26] for more details.

$\begin{dmath} K= \sum _{i=1}^{n}\omega_{{i}}R_{{i}}X_{{i}} ,\end{dmath}$ where $\begin{dmath} n=12 ,\end{dmath}$ $\begin{dmath} R_{{i}}= \left( \rho_{\alpha} \right) ^{t_{{i}}}+ \left( \rho_{\beta} \right) ^{t_{{i}}} ,\end{dmath}$ $\begin{dmath} X_{{i}}=1/2\,{\frac { \left( \sqrt {\sigma_{\alpha \alpha}} \right... ...{\sigma_{\beta \beta}} \right) ^{v_{{i}}}}{{\rho} ^{4/3\,v_{{i}}}}} ,\end{dmath}$ $\begin{dmath} t = [7/6,4/3,3/2,5/3,4/3,3/2,5/3,{\frac {11}{6}},3/2,5/3,{\frac {11}{6}},2] ,\end{dmath}$ $\begin{dmath} v = [0,0,0,0,1,1,1,1,2,2,2,2] \end{dmath}$ and $\begin{dmath} \omega = [- 0.864448, 0.565130,- 1.27306, 0.309681,- 0.287658, 0.5... ...0.252700, 0.0223563, 0.0140131,- 0.0826608, 0.0556080,- 0.00936227] .\end{dmath}$ To avoid singularities in the limit $\rho_{\bar{s}}\rightarrow 0$ $\begin{dmath} G= \sum _{i=1}^{n}1/2\,{\frac {\omega_{{i}} \left( \rho_{s} \right... ...t( \sqrt {\sigma_{ss}} \right) ^{v_{{i}}}}{{\rho}^{4/3\,v_{{i} }}}} .\end{dmath}$

molpro@molpro.net
Oct 10, 2007