MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 418
ε (α,β)
= (α
(118)
(
+ 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 ),
r (α,β)
√
= 1/4 3 √
34
2/3 3
1
(119)
π (α + β) ,
ζ (α,β)
(120)
= α − β
α + β ,
ω (z)
(121)
= (1 + z) 4/3 + (1 − z) 4/3 − 2
√ ,
2 3 2 − 2
e(r,t,u,v,w,x,y, p)
=
−2t (1
c = 1.709921.
+ 1/2
(122)
(
+ ur)ln 1
)
1
t (v √ r + wr + xr 3/2 + yr p+1 ,
)
(123)
C.7 B97DF: Density functional part of B97
This functional needs to be mixed with 0.1943*exact exchange.
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],
(124)
(125)
(126)
(127)
(128)
(129)