MOLPRO

17 THE DENSITY FUNCTIONAL PROGRAM 116
B97RDF
PBEX
HCTH147
THGFC
B86
BW
PW92C
is the on-top pair-distribution function of the standard jellium
model [P. Gori-Giorgi and J.P. Perdew, Phys. Rev. B 64, 155102
(2001)], where B = −0.0207, C = 0.08193, D = −0.01277,
E = 0.001859, d = 0.7524. The correlation part of the on-top
pair-distribution function is g c (0,r s ,ζ =0) = g(0,r s ,ζ =0)− 1 2 .
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.
doi:10.1063/1.477267
PBE Exchange Functional
doi:10.1103/PhysRevLett.77.3865
Handy least squares fitted functional
doi:10.1063/1.480732
.. Density and gradient dependent first row exchange-correlation
functional for closed shell systems. Total energies are improved
by adding DN, where N is the number of electrons and D =
0.1863.
doi:10.1016/S0009-2614(97)00586-1
Xαβγ. Divergence free semiempirical gradient-corrected exchange
energy functional. λ = γ in ref.
doi:10.1063/1.450025
Becke-Wigner Exchange-Correlation Functional. Hybrid exchangecorrelation
functional comprimising Becke’s 1998 exchange and
Wigner’s spin-polarised correlation functionals.
doi:10.1039/FT9959104337
Perdew-Wang 1992 GGA Correlation Functional. Electron-gas
correlation energy.
doi:10.1103/PhysRevB.45.13244
BR Becke-Roussel Exchange Functional. A. D. Becke and M. R.
Roussel,Phys. Rev. A 39, 3761 (1989)
K = 1 2 ∑ s
ρ s U s , (18)
where
U s = −(1 − e −x − xe −x /2)/b, (19)
b = x3 e −x
8πρ s
(20)
and x is defined by the nonlinear equation
where
xe −2x/3
x − 2 = 2π2/3 ρs
5/3
, (21)
3Q s
Q s = (υ s − 2γD s )/6, (22)