C..23 MK00B: Exchange Functional for Accurate Virtual Orbital Energies

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C..23 `MK00B`: Exchange Functional for Accurate Virtual Orbital Energies

MK00 with gradient correction of the form of B88X but with different empirical parameter. See reference [19] for more details.

$\begin{dmath} K= \sum_s -3\,{\frac {\pi \, \left( \rho_{s} \right) ^{3}}{\tau_{s... ...{1+6\,\beta\,\chi_{s}{\,\text{arcsinh}} \left( \chi_{s} \right) }} ,\end{dmath}$ where $\begin{dmath} \beta= 0.0016 .\end{dmath}$ To avoid singularities in the limit $\rho_{\bar{s}}\rightarrow 0$ $\begin{dmath} G= -3\,{\frac {\pi \, \left( \rho_{s} \right) ^{3}}{\tau_{s}-1/4\,... ...{1+6\,\beta\,\chi_{s}{\,\text{arcsinh}} \left( \chi_{s} \right) }} .\end{dmath}$

molpro@molpro.net
Oct 10, 2007