MOLPRO

C DENSITY FUNCTIONAL DESCRIPTIONS 420
r (α,β)
√
= 1/4 3 √
34
2/3 3
1
(141)
π (α + β) ,
ζ (α,β)
(142)
= α − β
α + β ,
ω (z)
(143)
= (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
(144)
(
+ ur)ln 1
)
1
t (v √ r + wr + xr 3/2 + yr p+1 ,
)
(145)
C.8 B97RDF: Density functional part of B97 Re-parameterized by Hamprecht et
al
Re-parameterization of the B97 functional in a self-consistent procedure by Hamprecht et al.
This functional needs to be mixed with 0.21*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],
P = [1,1,1],
A = [0.955689,0.788552,
B = [0.0820011,2.71681,
(146)
(147)
(148)
(149)
(150)
(151)
(152)
(153)
−5.47869],
(154)
−2.87103],