C..35 TH2:

manual quickstart instguide update basis

Next: C..36 TH3: Up: C. Density functional descriptions Previous: C..34 TH1: Tozer and Contents Index

C..35 `TH2`:

Density and gradient dependent first row exchange-correlation functional. See reference [23] for more details.

$\begin{dmath} t=[{\frac {13}{12}},7/6,4/3,3/2,5/3,{\frac {17}{12}},3/2,5/3,{\fra... ... }{6}},5/3,{\frac {11}{6}},2,5/3,{\frac {11}{6}},2,7/6,4/3,3/2,5/3] ,\end{dmath}$

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

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

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

$\begin{dmath} \omega=[ 0.678831,- 1.75821, 1.27676,- 1.60789, 0.365610,- 0.18132... ...77,- 0.0720326, 0.0446562,- 0.266802, 1.50822,- 1.94515, 0.679078] ,\end{dmath}$

$\begin{dmath} n=19 ,\end{dmath}$

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

$\begin{dmath} S_{{i}}= \left( {\frac {\rho \left( a \right) -\rho \left( b \right) }{ \rho}} \right) ^{2 u_{{i}}} ,\end{dmath}$

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

$\begin{dmath} Y_{{i}}= \left( {\frac {\sigma \left( {\it aa} \right) +\sigma \le... ...\sigma \left( {\it bb} \right) }}{{\rho}^{8/3}}} \right) ^{w_{{i}}} ,\end{dmath}$

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

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

molpro@molpro.net 2010-07-28