MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 440
u(α,β)
= 1/2 (1
+ 1/2 (1
H (d,α,β)
= L(d,α,β)
+ J (d,α,β),
L(d,α,β)
= 1/2 (u(ρ (a),ρ (b))) 3 λ 2 ln
(
1
(366)
+ ζ (α,β)) 2/3
− ζ (α,β)) 2/3 ,
(367)
(368)
ι ( d 2 + A(α,β)d 4) )
+ 2
λ (1 + A(α,β)d 2 + (A(α,β)) 2 d 4 ι −1 ,
)
J (d,α,β)
= ν (φ (r (α,β))
− κ
− 3/7Z)(u(ρ (a),ρ (b))) 3 d 2 e − 400
3
(u(ρ(a),ρ(b))) 4 3 2/3 d 2
3√
π 5 ρ
,
(369)
A(α,β)
= 2ιλ −1 (
e −2
ι ε(α,β)
(370)
(u(ρ(a),ρ(b))) 3 λ 2 )
− 1
−1 ,
ι = 0.09,
λ = ν κ,
(371)
(372)
ν = 16
3√ 3√
3 π 2
,
π
(373)
κ = 0.004235,
Z = −0.001667,
φ (r)
= θ (r)
− Z,
(374)
(375)
(376)
θ (r)
= 1
1000
2.568 + Ξr + Φr 2
(377)
1 + Λr + ϒr 2 + 10Φr 3 , (378)
Ξ = 23.266,