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Up: 19.1 Density Functionals
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19.1.21 P86:
J. P. Perdew, Phys. Rev. B 33, 8822 (1986)
VWN with gradient correction.
 |
(95) |
where
 |
(96) |
 |
(97) |
 |
(98) |
 |
(99) |
 |
(100) |
 |
(101) |
 |
(102) |
 |
(103) |
 |
(105) |
 |
(106) |
 |
(107) |
 |
(108) |
 |
(109) |
 |
(110) |
 |
(111) |
 |
(112) |
 |
(113) |
 |
(114) |
![\begin{displaymath}
k
=
[ 0.0310907, 0.01554535,-1/\left (6{\pi }\right )^{2}]
,\end{displaymath}](img424.gif) |
(115) |
![\begin{displaymath}
l
=
[- 0.10498,- 0.325,- 0.0047584]
,\end{displaymath}](img425.gif) |
(116) |
![\begin{displaymath}
m
=
[ 3.72744, 7.06042, 1.13107]
\end{displaymath}](img426.gif) |
(117) |
and
![\begin{displaymath}
n
=
[ 12.9352, 18.0578, 13.0045]
.\end{displaymath}](img427.gif) |
(118) |
Next: 19.1.22 PBE: PBE =
Up: 19.1 Density Functionals
Previous: 19.1.20 MK00B: Exchange Functional
molpro@molpro.net
Feb 26, 2003