MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 416
C.5 B88C: Becke 1988 Correlation Functional
Correlation functional depending on B86MGC exchange functional with empirical atomic parameters,
t and u. The exchange functional that is used in conjunction with B88C should replace
B88MGC here.
f = −0.8ρ (a)ρ (b)q
(1
2
q = t (x
(
√
x = 0.5 c 3 ρ (a)
(
√
y = 0.5 c 3 ρ (b)
−
(89)
)
ln(1 + q)
,
q
(90)
+ y),
(91)
+ β (χ (a)) √ )
2 3 ρ (a) −1
(1 + λ (χ (a)) 2 ) 4/5 ,
(92)
+ β (χ (b)) √ )
2 3 ρ (b) −1
(1 + λ (χ (b)) 2 ) 4/5 ,
t = 0.63,
(93)
g = −0.01ρ (s)dz 4 (1
z = 2ur,
(
r = 0.5ρ (s) c(ρ (s)) 4/3
+ β (χ (s)) 2 (ρ (s)) 4/3 )
−1
(1 + λ (χ (s)) 2 ) 4/5 ,
u = 0.96,
− 2
(94)
)
ln(1 + 1/2z)
,
z
(95)
(96)
(97)
d = τ (s)
(98)
− 1/4 σ (ss)
ρ (s) , (99)
G = −0.01ρ (s)dz 4 (1
− 2
)
ln(1 + 1/2z)
,
z