MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 429
C = [1.09025,
λ = [0.006,0.2,0.004],
d = 1/2 (χ (a)) 2
+ 1/2 (χ (b)) 2 ,
(232)
−0.799194,5.57212,
−5.86760,3.04544],
(233)
(234)
f = (ε (ρ (a),ρ (b))
− ε (ρ (a),0)
(235)
− ε (ρ (b),0)) ( A 0
+ A 1 η (d,λ 1 )
+ A 2 (η (d,λ 1 )) 2
+ A 3 (η (d,λ 1 )) 3
+ A 4 (η (d,λ 1 )) 4) ,
η (θ, µ)
(236)
= µ θ
1 + µ θ ,
g = ε (ρ (s),0) ( B 0
(237)
+ B 1 η ( (χ (s)) 2 )
,λ 2
+ B 2
(
η
(
(χ (s)) 2 ,λ 2
)) 2
+ B 3
(
η
(
(χ (s)) 2 ,λ 2
)) 3
+ B 4
(
η
(
(χ (s)) 2 ,λ 2
)) 4
)
− 3/8 3 √
34
2/3 3 √
π −1 (ρ (s)) 4/3 ( C 0
+ C 1 η ( (χ (s)) 2 ,λ 3
)
+ C 2
(
η
(
(χ (s)) 2 ,λ 3
)) 2
+ C 3
(
η
(
(χ (s)) 2 ,λ 3
)) 3
+ C 4
(
η
(
(χ (s)) 2 ,λ 3
)) 4
)
,
(238)
ε (α,β)
= (α
+ β)
(
e(r (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 )
+ e(r (α,β),T 3,U 3 ,V 3 ,W 3 ,X 3 ,Y 3 ,P 3 )ω (ζ (α,β)) ( 1 − (ζ (α,β)) 4)
c
+ (e(r (α,β),T 2 ,U 2 ,V 2 ,W 2 ,X 2 ,Y 2 ,P 2 )
− e(r (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 ))ω (ζ (α,β))(ζ (α,β)) 4 ),
r (α,β)
√
√
= 1/4 3 34
2/3 1
3
π (α + β) ,
(239)