C..36 THGFC:

Next: C..37 THGFCFO: Up: C. Density functional descriptions Previous: C..35 TH4:

C..36 `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 [25] for more details.

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

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

$\begin{dmath} \omega=[- 0.864448, 0.565130,- 1.27306, 0.309681,- 0.287658, 0.588... ...0.252700, 0.0223563, 0.0140131,- 0.0826608, 0.0556080,- 0.00936227] ,\end{dmath}$

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

$\begin{dmath} R_{{i}}= \left( \rho \left( a \right) \right) ^{t_{{i}}}+ \left( \rho \left( b \right) \right) ^{t_{{i}}} ,\end{dmath}$

$\begin{dmath} X_{{i}}=1/2\,{\frac { \left( \sqrt {\sigma \left( {\it aa} \right)... ...ft( {\it bb} \right) } \right) ^{v_{{i}}}}{{\rho}^{4/3\,v_{{i}}}}} ,\end{dmath}$

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

$\begin{dmath} G=\sum _{i=1}^{n}1/2\,{\frac {\omega_{{i}} \left( \rho \left( s \... ...ft( {\it ss} \right) } \right) ^{v_{{i}}}}{{\rho}^{4/3\,v_{{i}}}}} .\end{dmath}$

molpro@molpro.net
Sep 24, 2008