MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 449
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 ,
,
(480)
−0.864448,0.565130,
−1.27306,0.309681,
−0.287658,0.588767,
−0.252700,0.0223563,0.0140131,
−0.0826608,0.0556080,
−0.00936227,
−0.00677146,0.0515199,
−0.0874213,0.0423827,0.431940,
−0.691153,
−0.637866,1.07565],
(481)
(482)
(483)
(484)
(485)
f =
n
∑
i=1
ω i R i S i X i Y i ,
(486)
G =
n
∑
i=1
(√ ) ( )
1/2ω i (ρ (s)) t i σ (ss) vi σ (ss) ( )
w i (ρ (s))
4/3v i −1
(ρ (s)) 8/3 .
(487)
C.40 THGFCO: .
Density and gradient dependent first row exchange-correlation functional.
t = [7/6,4/3,3/2,5/3,4/3,3/2,5/3, 11
6 ,3/2,5/3, 11 11
,2,3/2,5/3,
6
(488)
6 ,2,7/6,4/3,3/2,5/3], (489)
u = [0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1],
v = [0,0,0,0,1,1,1,1,2,2,2,2,0,0,0,0,0,0,0,0],
w = [0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0],
(490)
(491)