MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 433
B = 0.04918, (272)
A = 0.132, (273)
c = 0.2533, (274)
d = 0.349, (275)
e = 3 (
3π
2 ) 2/3
10
(276)
and
(
Z = 1 + d ) −1
ρ 1/3 . (277)
C.23 MK00: Exchange Functional for Accurate Virtual Orbital Energies
π (ρ (s)) 3
g = −3
τ (s) − 1/4υ (s) .
(278)
C.24 MK00B: Exchange Functional for Accurate Virtual Orbital Energies
MK00 with gradient correction of the form of B88X but with different empirical parameter.
π (ρ (s)) 3
g = −3
τ (s) − 1/4υ (s) − β (ρ (s)) 4/3 (χ (s)) 2
(279)
1 + 6β χ (s)arcsinh(χ (s)) , (280)
β = 0.0016,
π (ρ (s)) 3
G = −3
τ (s) − 1/4υ (s) − β (ρ (s)) 4/3 (χ (s)) 2
1 + 6β χ (s)arcsinh(χ (s)) .
(281)
C.25 P86: .
Gradient correction to VWN.
f = ρ e + e−Φ C (r)σ
dρ 4/3 ,
(282)
√
r = 1/4 3 √
34
2/3 3
1
(283)
π ρ , (284)
x = √ r,
ζ =
ρ (a) − ρ (b)
,
ρ
(285)