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 2012-02-11