. 2015 Aug 11;11(9):4205–4219. doi: 10.1021/acs.jctc.5b00600

Table 3. Overview of the Electronic Parameters for Copper^a.

parameter	value^b
l_max	2
n_max	2
α₀	0.50
α₁	1.38
α₂	3.81
α₃	10.51
α₄	29.00
r_sp^wf	2.2
r_d^wf	3.2
r^dens	4.0
ϵ_s	–0.16311095
ϵ_p	0.06
ϵ_d	–0.19159112
E^spin	–0.00853636
U_sp	0.2383
U_d	0.30
U_sp^d	–0.0575
U_d^d	–0.20

For notation, see ref (62). Hubbard and Hubbard derivative parameters for the s and p orbital (U_sp, U_sp^d) are different from those for the d orbitals (U_d, U_d). The optimized parameters are r_sp^wf, r_d, r^dens, ϵ_p, U_d, U_d^d. For the other parameters, ϵ_s, ϵ_d, E^spin, U_sp, U_sp are calculated using the PBE functional, and the remainder follow the standard DFTB choices. For parameters that define the repulsive potential, see Table S1 in the Supporting Information.

Values are given in atomic units (a.u.), if not unitless.

Table 3. Overview of the Electronic Parameters for Coppera.

Table 3. Overview of the Electronic Parameters for Copper^a.