MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 450
ω = [
n = 20,
R i = (ρ (a)) t i
+ (ρ (b)) t i
,
( )
ρ (a) − ρ (b) 2u
S i =
i
,
ρ
X i = 1/2
Y i =
( √σ ) (
(aa)
v √σ )
i
+ (bb)
v i
ρ 4/3v i
(
σ (aa) + σ (bb) − 2 √ σ (aa) √ )
σ (bb) w i
ρ 8/3 ,
,
(492)
−0.962998,0.860233,
−1.54092,0.381602,
−0.210208,0.391496,
−0.107660,
−0.0105324,0.00837384,
−0.0617859,0.0383072,
−0.00526905,
−0.00381514,0.0321541,
−0.0568280,0.0288585,0.368326,
−0.328799,
−1.22595,1.36412],
(493)
(494)
(495)
(496)
(497)
f =
G =
n
∑
i=1
n
∑
i=1
ω i R i S i X i Y i ,
(√ ) ( )
1/2ω i (ρ (s)) t i σ (ss) vi σ (ss) ( )
w i (ρ (s))
4/3v i −1
(ρ (s)) 8/3 .
(498)
(499)
C.41 THGFL: .
Density dependent first row exchange-correlation functional for closed shell systems.
t = [7/6,4/3,3/2,5/3],
ω = [
n = 4,
R i = (ρ (a)) t i
+ (ρ (b)) t i
,
f =
n
∑
i=1
ω i R i .
(500)
(501)
−1.06141,0.898203,
−1.34439,0.302369],
(502)
(503)
(504)