MOLPRO

17 THE DENSITY FUNCTIONAL PROGRAM 119
A = 0.132, (36)
c = 0.2533, (37)
d = 0.349, (38)
e = 3 (
3π
2 ) 2/3
10
(39)
and
(
Z = 1 + d ) −1
ρ 1/3 . (40)
B86R
DIRAC
BRUEG
VWN5
Xαβγ Re-optimised. Re-optimised β of B86 used in part 3 of
Becke’s 1997 paper.
doi:10.1063/1.475007
Slater-Dirac Exchange Energy. Automatically generated Slater-
Dirac exchange.
doi:10.1103/PhysRev.81.385
Becke-Roussel Exchange Functional — Uniform Electron Gas
Limit. A. D. Becke and M. R. Roussel,Phys. Rev. A 39, 3761
(1989)
As for BR but with γ = 0.8.
VSXC .
doi:10.1063/1.476577
B88
G96
THGFCO
CS1
THGFL
Vosko-Wilk-Nusair (1980) V local correlation energy. VWN
1980(V) functional. The fitting parameters for ∆ε c (r s ,ζ ) V appear
in the caption of table 7 in the reference.
doi:VWN80
Becke 1988 Exchange Functional
doi:10.1103/PhysRevA.38.3098
Gill’s 1996 Gradient Corrected Exchange Functional
doi:G96
.. Density and gradient dependent first row exchange-correlation
functional.
doi:10.1016/S0009-2614(97)00586-1
Colle-Salvetti correlation functional. R. Colle and O. Salvetti,
Theor. Chim. Acta 37, 329 (1974); C. Lee, W. Yang and R. G.
Parr, Phys. Rev. B 37, 785(1988)
CS1 is formally identical to CS2, except for a reformulation in
which the terms involving υ are eliminated by integration by
parts. This makes the functional more economical to evaluate.
In the limit of exact quadrature, CS1 and CS2 are identical, but
small numerical differences appear with finite integration grids.
.. Density dependent first row exchange-correlation functional
for closed shell systems.
doi:10.1016/S0009-2614(97)00586-1