manual   quickstart   instguide   update   basis

Next: C..4 B88: Becke 1988 Up: C. Density functional descriptions Previous: C..2 B86MGC: X with   Contents   Index   PDF


C..3 B86R: X $\alpha\beta\gamma$ Re-optimised

Re-optimised $\beta$ of B86 used in part 3 of Becke's 1997 paper. \begin{dmath}
g=-{\frac {c \left( \rho \left( s \right) \right) ^{4/3} \left( 1+...
... \right) }{1+\lambda
\, \left( \chi \left( s \right) \right) ^{2}}}
,\end{dmath}

\begin{dmath}
G=-{\frac {c \left( \rho \left( s \right) \right) ^{4/3} \left( 1+...
... \right) }{1+\lambda
\, \left( \chi \left( s \right) \right) ^{2}}}
,\end{dmath}

\begin{dmath}
c=3/8\,\sqrt [3]{3}{4}^{2/3}\sqrt [3]{{\pi }^{-1}}
,\end{dmath}

\begin{dmath}
\beta= 0.00787
,\end{dmath}

\begin{dmath}
\lambda= 0.004
.\end{dmath}



molpro@molpro.net 2018-01-20