C..6 B95: Becke 1995 Correlation Functional

manual quickstart instguide update basis

Next: C..7 B97DF: Density functional Up: C. Density functional descriptions Previous: C..5 B88C: Becke 1988 Contents Index

C..6 `B95`: Becke 1995 Correlation Functional

$\tau$ dependent Dynamical correlation functional. See reference [11] for more details.

$\begin{dmath} T=[ 0.031091, 0.015545, 0.016887] ,\end{dmath}$

$\begin{dmath} U=[ 0.21370, 0.20548, 0.11125] ,\end{dmath}$

$\begin{dmath} V=[ 7.5957, 14.1189, 10.357] ,\end{dmath}$

$\begin{dmath} W=[ 3.5876, 6.1977, 3.6231] ,\end{dmath}$

$\begin{dmath} X=[ 1.6382, 3.3662, 0.88026] ,\end{dmath}$

$\begin{dmath} Y=[ 0.49294, 0.62517, 0.49671] ,\end{dmath}$

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

$\begin{dmath} f={\frac {E}{1+l \left( \left( \chi \left( a \right) \right) ^{2}+ \left( \chi \left( b \right) \right) ^{2} \right) }} ,\end{dmath}$

$\begin{dmath} g={\frac {F\epsilon \left( \rho \left( s \right) ,0 \right) }{H \left( 1+\nu \left( \chi \left( s \right) \right) ^{2} \right) ^{2}}} ,\end{dmath}$

$\begin{dmath} G={\frac {F\epsilon \left( \rho \left( s \right) ,0 \right) }{H \left( 1+\nu \left( \chi \left( s \right) \right) ^{2} \right) ^{2}}} ,\end{dmath}$

$\begin{dmath} E=\epsilon \left( \rho \left( a \right) ,\rho \left( b \right) \... ...ght) ,0 \right) -\epsilon \left( \rho \left( b \right) ,0 \right) ,\end{dmath}$

$\begin{dmath} l= 0.0031 ,\end{dmath}$

$\begin{dmath} F=\tau \left( s \right) -1/4 {\frac {\sigma \left( {\it ss} \right) }{ \rho \left( s \right) }} ,\end{dmath}$

$\begin{dmath} H=3/5 {6}^{2/3} \left( {\pi }^{2} \right) ^{2/3} \left( \rho \left( s \right) \right) ^{5/3} ,\end{dmath}$

$\begin{dmath} \nu= 0.038 ,\end{dmath}$

$\begin{dmath} \epsilon \left( \alpha,\beta \right) = \left( \alpha+\beta \right)... ...ht) \left( \zeta \left( \alpha,\beta \right) \right) ^{ 4} \right) ,\end{dmath}$

$\begin{dmath} r \left( \alpha,\beta \right) =1/4 \sqrt [3]{3}{4}^{2/3}\sqrt [3]{{ \frac {1}{\pi \left( \alpha+\beta \right) }}} ,\end{dmath}$

$\begin{dmath} \zeta \left( \alpha,\beta \right) ={\frac {\alpha-\beta}{\alpha+\beta}} ,\end{dmath}$

$\begin{dmath} \omega \left( z \right) ={\frac { \left( 1+z \right) ^{4/3}+ \left( 1-z \right) ^{4/3}-2}{2 \sqrt [3]{2}-2}} ,\end{dmath}$

$\begin{dmath} e \left( r,t,u,v,w,x,y,p \right) =-2 t \left( 1+ur \right) \ln ... ...}{t \left( v\sqrt {r}+wr+x{r}^{3/2}+y{r}^{p+1} \right) }} \right) ,\end{dmath}$

$\begin{dmath} c= 1.709921 .\end{dmath}$

molpro@molpro.net 2010-07-28