C..22 MK00B: Exchange Functional for Accurate Virtual Orbital Energies

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C..22 `MK00B`: Exchange Functional for Accurate Virtual Orbital Energies

MK00 with gradient correction of the form of B88X but with different empirical parameter. See reference [18] for more details.

$\begin{dmath} g=-3\,{\frac {\pi \, \left( \rho \left( s \right) \right) ^{3}}{\t... ...t( s \right) {\it arcsinh} \left( \chi \left( s \right) \right) }} ,\end{dmath}$

$\begin{dmath} \beta= 0.0016 ,\end{dmath}$

$\begin{dmath} G=-3\,{\frac {\pi \, \left( \rho \left( s \right) \right) ^{3}}{\t... ...t( s \right) {\it arcsinh} \left( \chi \left( s \right) \right) }} .\end{dmath}$

molpro@molpro.net
Sep 24, 2008