MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 426
A. Savin, in Recent Developments and Applications of Modern Density Functional Theory,
edited by J.M. Seminario (Elsevier, Amsterdam, 1996).
with
εx SR (r s ,ζ , µ) = 3 φ 4 (ζ )
− 1 4π α r s 2 (1+ζ ( )4/3 f x rs , µ(1+ζ ) −1/3) + 1 2 (1−ζ ( )4/3 f x rs , µ(1−ζ ) −1/3) (196)
φ n (ζ ) = 1 2
f x (r s , µ) = − µ π
[
(1+ζ ) n/3 + (1−ζ ) n/3] , (197)
[
(2y − 4y 3 )e −1/4y2 − 3y + 4y 3 + √ ( 1
π erf , y =
2y)]
µ α r s
, (198)
2
and α = (4/9π) 1/3 .
C.17 G96: Gill’s 1996 Gradient Corrected Exchange Functional
α = −3/8 3 √
34
2/3 3 √
π −1 ,
(199)
g = (ρ (s)) 4/3 (α
(200)
− 1 )
137 (χ (s)) 3/2 ,
G = (ρ (s)) 4/3 (α
(201)
− 1 )
137 (χ (s)) 3/2 .
C.18 HCTH120: Handy least squares fitted 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],
(202)
(203)
(204)
(205)
(206)
(207)
(208)