MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 427
A = [0.51473,6.9298,
B = [0.48951,
C = [1.09163,
λ = [0.006,0.2,0.004],
d = 1/2 (χ (a)) 2
+ 1/2 (χ (b)) 2 ,
f = (ε (ρ (a),ρ (b))
− ε (ρ (a),0)
(209)
−24.707,23.110,
−11.323],
(210)
−0.2607,0.4329,
−1.9925,2.4853],
(211)
−0.7472,5.0783,
−4.1075,1.1717],
(212)
(213)
(214)
− 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)
(215)
= µ θ
1 + µ θ ,
g = ε (ρ (s),0) ( B 0
(216)
+ 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
)
,
(217)
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 ),