MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 452
F (x,z, p,q,c,d,e, f ,α)
p
=
λ (x,z,α)
+ qx2 + cz
(λ (x,z,α)) 2
λ (x,z,α)
= 1
+ dx4 + ex 2 z + f z 2
(λ (x,z,α)) 3 ,
(519)
(520)
+ α ( x 2 + z ) ,
cf = 3/53 2/3 ( π 2) 2/3 ,
T = [0.031091,0.015545,0.016887],
U = [0.21370,0.20548,0.11125],
V = [7.5957,14.1189,10.357],
W = [3.5876,6.1977,3.6231],
X = [1.6382,3.3662,0.88026],
Y = [0.49294,0.62517,0.49671],
P = [1,1,1],
ε (α,β)
= (α
(521)
(522)
(523)
(524)
(525)
(526)
(527)
(528)
(529)
(
+ β) e(l (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 )
− e(l (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(l (α,β),T 2 ,U 2 ,V 2 ,W 2 ,X 2 ,Y 2 ,P 2 )
− e(l (α,β),T 1 ,U 1 ,V 1 ,W 1 ,X 1 ,Y 1 ,P 1 ))ω (ζ (α,β))(ζ (α,β)) 4 ),
l (α,β)
√
= 1/4 3 √
34
2/3 3
1
(530)
π (α + β) , (531)
ζ (α,β)
= α − β
α + β ,