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18.1.20 MK00B: Exchange Functional for Accurate Virtual Orbital Energies

F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000)

MK00 with gradient correction of the form of B88X.


\begin{displaymath}
K=
\sum_s
-{\frac {3\pi  \rho_{s}^{3}}{\tau_{s}-
\upsilon_{...
...i_{s}^{2}}{1+6 \beta \chi_{s}{ \text{arcsinh}}(\chi_{s})}}
,\end{displaymath} (93)

where
\begin{displaymath}
\beta= 0.0016
.\end{displaymath} (94)



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002