MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 417
c = 3/8 3 √
34
2/3 3 √
π −1 ,
(100)
β = 0.00375,
λ = 0.007.
(101)
(102)
C.6 B95: Becke 1995 Correlation Functional
tau dependent Dynamical correlation functional.
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],
(103)
(104)
(105)
(106)
(107)
(108)
(109)
f =
E
(110)
1 + l ((χ (a)) 2 + (χ (b)) 2 ) , (111)
g =
Fε (ρ (s),0)
H (1 + ν (χ (s)) 2 ) 2 ,
G =
Fε (ρ (s),0)
H (1 + ν (χ (s)) 2 ) 2 , (112)
(113)
E = ε (ρ (a),ρ (b))
− ε (ρ (a),0)
− ε (ρ (b),0),
l = 0.0031,
(114)
F = τ (s)
(115)
− 1/4 σ (ss)
ρ (s) , (116)
H = 3/56 2/3 ( π 2) 2/3 (ρ (s)) 5/3 ,
ν = 0.038,
(117)