MOLPRO

17 THE DENSITY FUNCTIONAL PROGRAM 118
PBEXREV
EXERF
and the constants are a = 0.04918,b = 0.132,c = 0.2533,d =
0.349.
Revised PBE Exchange Functional. Changes the value of the
constant R from the original PBEX functional
doi:10.1103/PhysRevLett.80.890
Short-range LDA correlation functional. Local-density approximation
of exchange energy
for short-range interelectronic interaction erf(µr 12 )/r 12 ,
A. Savin, in Recent Developments and Applications of Modern
Density Functional Theory, edited by J.M. Seminario (Elsevier,
Amsterdam, 1996).
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 ,
with
φ n (ζ ) = 1 2
f x (r s , µ) = − µ π
[
(1+ζ ) n/3 + (1−ζ ) n/3] , (30)
[
(2y−4y 3 )e −1/4y2 −3y+4y 3 + √ ( 1
π erf , y =
2y)]
µ α r s
2
THGFCFO
STEST
LYP
and α = (4/9π) 1/3 .
.. Density and gradient dependent first row exchange-correlation
functional. FCFO = FC + open shell fitting.
doi:10.1016/S0009-2614(97)00586-1
Test for number of electrons
Lee, Yang and Parr Correlation Functional. C. Lee, W. Yang
and R. G. Parr, Phys. Rev. B 37, 785(1988); B. Miehlich, A.
Savin, H. Stoll and H. Preuss, Chem. Phys. Letters 157, 200
(1989)
K = 4 Aρ αρ β Z
+ ABωσ ( ρ α ρ
ρ
β (47 − 7δ)/18 − 2ρ 2 /3 )
+ ∑ABω
s
+ ( 2ρ 2 /3 − ρ 2 s
( (ρ s ρ ¯s 82 2/3 eρs
8/3 − (5/2 − δ/18)σ ss − (δ − 11)ρ sσ ss
9ρ
)
.
)
σ ¯s ¯s
)
, (32)
where
ω = e − c
ρ 1/3 Zρ −11/3 , (33)
δ = c + dZ , (34)
ρ1/3 B = 0.04918, (35)