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C..41 MK00B: Exchange Functional for Accurate Virtual Orbital Energies

MK00 with gradient correction of the form of B88X but with different empirical parameter. \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 2018-01-18