Appendix: Atomic data


Appendix	Bibliography

Table of Contents

This appendix collects atomic data for elements and parameters for built-in basis sets in ATK.

Element data

Table 7: Atomic data.

Z	Symbol	Name	Electron configuration	Valence configuration	Valence charge	U / eV
1	H	Hydrogen	1s¹	1s¹	1	12.848
2	He	Helium	1s²	2s²	2	9.0
3	Li	Lithium	[He]2s¹	2s¹	1	3.469
4	Be	Beryllium	[He]2s²	2s²	2	5.935
5	B	Boron	[He]2s²2p¹	2s²2p¹	3	8.0
6	C	Carbon	[He]2s²2p²	2s²2p²	4	10.207
7	N	Nitrogen	[He]2s²2p³	2s²2p³	5	11.052
8	O	Oxygen	[He]2s²2p⁴	2s²2p⁴	6	13.625
9	F	Fluorine	[He]2s²2p⁵	2s²2p⁵	7	15.054
10	Ne	Neon	[He]2s²2p⁶	2s²2p⁶	8	9.0
11	Na	Sodium	[Ne]3s¹	3s¹	1	2.982
12	Mg	Magnesium	[Ne]3s²	3s²	2	4.623
13	Al	Aluminium	[Ne]3s²3p¹	3s²3p¹	3	5.682
14	Si	Silicon	[Ne]3s²3p²	3s²3p²	4	6.964
15	P	Phosphorus	[Ne]3s²3p³	3s²3p³	5	9.878
16	S	Sulfur	[Ne]3s²3p⁴	3s²3p⁴	6	9.205
17	Cl	Chlorine	[Ne]3s²3p⁵	3s²3p⁵	7	10.292
18	Ar	Argon	[Ne]3s²3p⁶	3s²3p⁶	8	9.0
19	K	Potassium	[Ar]3d⁰4s¹	4s¹	1	3.702
20	Ca	Calcium	[Ar]3d⁰4s²	4s²	2	3.977
21	Sc	Scandium	[Ar]3d¹4s²	4s²3d¹	3	9.0
22	Ti	Titanium	[Ar]3d²4s²	4s²3d²	4	9.0
23	V	Vanadium	[Ar]3d³4s²	4s²3d³	5	9.0
24	Cr	Chromium	[Ar]3d⁴4s²	4s²3d⁴	6	9.0
25	Mn	Manganese	[Ar]3d⁵4s²	4s²3d⁵	7	9.0
26	Fe	Iron	[Ar]3d⁶4s²	4s²3d⁶	8	9.0
27	Co	Cobalt	[Ar]3d⁷4s²	4s²3d⁷	9	9.0
28	Ni	Nickel	[Ar]3d⁸4s²	4s²3d⁸	10	9.0
29	Cu	Copper	[Ar]3d¹⁰4s¹	4s¹3d¹⁰	11	9.0
30	Zn	Zinc	[Ar]3d¹⁰4s²	4s²3d¹⁰	12	9.0
31	Ga	Gallium	[Ar]3d¹⁰4s²4p¹	4s²4p¹	3	5.936
32	Ge	Germanium	[Ar]3d¹⁰4s²4p²	4s²4p²	4	6.608
33	As	Arsenic	[Ar]3d¹⁰4s²4p³	4s²4p³	5	8.399
34	Se	Selenium	[Ar]3d¹⁰4s²4p⁴	4s²4p⁴	6	9.121
35	Br	Bromine	[Ar]3d¹⁰4s²4p⁵	4s²4p⁵	7	8.823
36	Kr	Krypton	[Ar]3d¹⁰4s²4p⁶	4s²4p⁶	8	9.0
37	Rb	Rubidium	[Kr]4d⁰5s¹	5s¹	1	2.495
38	Sr	Strontium	[Kr]4d⁰5s²	5s²	2	3.749
39	Y	Yttrium	[Kr]4d¹5s²	5s²4d¹	3	9.0
40	Zr	Zirconium	[Kr]4d²5s²	5s²4d²	4	9.0
41	Nb	Niobium	[Kr]4d⁴5s¹	5s²4d³	5	9.0
42	Mo	Molybdenum	[Kr]4d⁵5s¹	5s¹4d⁵	6	9.0
43	Tc	Technetium	[Kr]4d⁵5s²	5s²4d⁵	7	9.0
44	Ru	Ruthenium	[Kr]4d⁷5s¹	5s²4d⁶	8	9.0
45	Rh	Rhodium	[Kr]4d⁸5s¹	5s¹4d⁸	9	9.0
46	Pd	Palladium	[Kr]4d¹⁰5s⁰	4d¹⁰	10	9.0
47	Ag	Silver	[Kr]4d¹⁰5s¹	5s¹4d¹⁰	11	9.0
48	Cd	Cadmium	[Kr]4d¹⁰5s²	5s²4d¹⁰	12	9.0
49	In	Indium	[Kr]4d¹⁰5s²5p¹	5s²5p¹	3	5.53
50	Sn	Tin	[Kr]4d¹⁰5s²5p²	5s²5p²	4	4.297
51	Sb	Antimony	[Kr]4d¹⁰5s²5p³	5s²5p³	5	7.657
52	Te	Tellurium	[Kr]4d¹⁰5s²5p⁴	5s²5p⁴	6	8.985
53	I	Iodine	[Kr]4d¹⁰5s²5p⁵	5s²5p⁵	7	9.448
54	Xe	Xenon	[Kr]4d¹⁰5s²5p⁶	5s²5p⁶	8	9.0
55	Cs	Caesium	[Xe]5d⁰6s¹	6s¹5p⁶	7	9.0
56	Ba	Barium	[Xe]5d⁰6s²	6s²5p⁶	8	9.0
57	La	Lanthanum	[Xe]5d¹6s²	6s²5d¹	3	9.0
58	Ce	Cerium	[Xe]4f²5d⁰6s²	6s²4f²	4	9.0
59	Pr	Praseodymium	[Xe]4f³5d⁰6s²	6s²4f³	5	9.0
60	Nd	Neodymium	[Xe]4f⁴5d⁰6s²	6s²4f⁴	6	9.0
61	Pm	Promethium	[Xe]4f⁵5d⁰6s²	6s²4f⁵	7	9.0
62	Sm	Samarium	[Xe]4f⁶5d⁰6s²	6s²4f⁶	8	9.0
63	Eu	Europium	[Xe]4f⁷5d⁰6s²	6s²4f⁷	9	9.0
64	Gd	Gadolinium	[Xe]4f⁷5d¹6s²	6s²5d¹4f⁷	10	9.0
65	Tb	Terbium	[Xe]4f⁹5d⁰6s²	6s²4f⁹	11	9.0
66	Dy	Dysprosium	[Xe]4f¹⁰5d⁰6s²	6s²4f¹⁰	12	9.0
67	Ho	Holmium	[Xe]4f¹¹5d⁰6s²	6s²4f¹¹	13	9.0
68	Er	Erbium	[Xe]4f¹²5d⁰6s²	6s²4f¹²	14	9.0
69	Tm	Thulium	[Xe]4f¹³5d⁰6s²	6s²4f¹³	15	9.0
70	Yb	Ytterbium	[Xe]4f¹⁴5d⁰6s²	6s²4f¹⁴	16	9.0
71	Lu	Lutetium	[Xe]4f¹⁴5d¹6s²	6s²5d¹4f¹⁴	17	9.0
72	Hf	Hafnium	[Xe]4f¹⁴5d²6s²	6s²5d²	4	9.0
73	Ta	Tantalum	[Xe]4f¹⁴5d³6s²	6s²5d³	5	9.0
74	W	Tungsten	[Xe]4f¹⁴5d⁴6s²	6s¹5d⁵	6	9.0
75	Re	Rhenium	[Xe]4f¹⁴5d⁵6s²	6s²5d⁵	7	9.0
76	Os	Osmium	[Xe]4f¹⁴5d⁶6s²	6s²5d⁶	8	9.0
77	Ir	Iridium	[Xe]4f¹⁴5d⁷6s²	6s²5d⁷	9	9.0
78	Pt	Platinum	[Xe]4f¹⁴5d¹⁰6s⁰	6s¹5d⁹	10	8.604
79	Au	Gold	[Xe]4f¹⁴5d¹⁰6s¹	6s¹5d¹⁰	11	8.604
80	Hg	Mercury	[Xe]4f¹⁴5d¹⁰6s²	6s²5d¹⁰	12	9.0
81	Tl	Thallium	[Xe]4f¹⁴5d¹⁰6s²6p¹	6s²6p¹	3	9.0
82	Pb	Lead	[Xe]4f¹⁴5d¹⁰6s²6p²	6s²6p²	4	9.0
83	Bi	Bismuth	[Xe]4f¹⁴5d¹⁰6s²6p³	6s²6p³	5	9.0
84	Po	Polonium	[Xe]4f¹⁴5d¹⁰6s²6p⁴	6s²6p⁴	6	9.0
85	At	Astatine	[Xe]4f¹⁴5d¹⁰6s²6p⁵	6s²6p⁵	7	9.0
86	Rn	Radon	[Xe]4f¹⁴5d¹⁰6s²6p⁶	6s²6p⁶	8	9.0
87	Fr	Francium	[Rn]7s¹	7s¹6p⁶	7	9.0
88	Ra	Radium	[Rn]7s²	7s²6p⁶	8	9.0
89	Ac	Actinium	[Rn]7s²6d¹	7s²6d¹	3	9.0
90	Th	Thorium	[Rn]7s²6d²	7s²6d²	4	9.0
91	Pa	Protactinium	[Rn]7s²5f²6d¹	7s²6d¹5f²	5	9.0
92	U	Uranium	[Rn]7s²5f³6d¹	7s²5f³6d¹	6	9.0
93	Np	Neptunium	[Rn]7s²5f⁴6d¹	7s²5f⁴6d¹	7	9.0
94	Pu	Plutonium	[Rn]7s²5f⁶	7s²5f⁶	8	9.0
95	Am	Americium	[Rn]7s²5f⁷	7s²5f⁷	9	9.0
96	Cm	Curium	[Rn]7s²5f⁷6d¹	7s²5f⁷6d¹	10	9.0
97	Bk	Berkelium	[Rn]7s²5f⁹	7s²5f⁹	11	9.0
98	Cf	Californium	[Rn]7s²5f¹⁰	7s²5f¹⁰	12	9.0
99	Es	Einsteinium	[Rn]7s²5f¹¹	7s²5f¹¹	13	9.0
100	Fm	Fermium	[Rn]7s²5f¹²	7s²5f¹²	14	9.0
101	Md	Mendelevium	[Rn]7s²5f¹³	7s²5f¹³	15	9.0
102	No	Nobelium	[Rn]7s²5f¹⁴	7s²5f¹⁴	16	9.0

Built-in parameter sets in ATK-SE

Slater-Koster basis sets

Table 8: Selfconsistent Slater-Koster DFTB style parameters for electronic structure and total energy calculations. The basis set directory is used together with the functions DFTBDirectory and PairPotential

Basis set directory	Elements	Reference
“cp2k/scc/”	H, C, N, O, P, S, Zn	http://cp2k.berlios.de/index.html
“cp2k/si-d/”	H, O, Si	http://cp2k.berlios.de/index.html

Table 9: Selfconsistent Slater-Koster DFTB style parameters for electronic structure and total energy calculations using the Hotbit format. The basis set directory is used together with the functions HotbitDirectory and PairPotential

Basis set directory	Elements	Reference
“hotbit/standard”	H, C, N, O, Cl, Na	https://trac.cc.jyu.fi/projects/hotbit
“hotbit/standard”	Mg, O	https://trac.cc.jyu.fi/projects/hotbit

Table 10: Non-Selfconsistent Slater-Koster DFTB style parameters for electronic structure and total energy calculations. The basis set directory is used together with the functions DFTBDirectory and PairPotential

Basis set directory	Elements	Reference
“cp2k/nonscc/”	B, C, H, N	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	F, C, H	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Li, Cl	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	K, Cl	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Na, Cl	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Nb, S	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Sc, N, C	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Si, C, N, O	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	Mo, S	http://cp2k.berlios.de/index.html
“cp2k/nonscc/”	P	http://cp2k.berlios.de/index.html
“cp2k/nonscc-si-d/”	H, O, Si	http://cp2k.berlios.de/index.html

Table 11: Non-Selfconsistent Slater-Koster parameters for electronic structure calculations.

Basis set directory	Elements	Reference
Bassani.AlP_Basis	Al, P	Jancu et. al.[42]
Bassani.InAs_Basis	In, As	Jancu et. al.[42]
Bassani.GaP_Basis	Ga, P	Jancu et. al.[42]
Bassani.AlAs_Basis	Al, As	Jancu et. al.[42]
Bassani.Ge_Basis	Ge	Jancu et. al.[42]
Bassani.InP_Basis	In, P	Jancu et. al.[42]
Bassani.AlSb_Basis	Al, Sb	Jancu et. al.[42]
Bassani.C_Basis	C	Jancu et. al.[42]
Bassani.InSb_Basis	In, Sb	Jancu et. al.[42]
Bassani.Si_Basis	Si	Jancu et. al.[42]
Bassani.GaSb_Basis	Ga, Sb	Jancu et. al.[42]
Bassani.GaAs_Basis	Ga, As	Jancu et. al.[42]
Vogl.AlP_Basis	Al, P	Vogl et. al.[41]
Vogl.InAs_Basis	In, As	Vogl et. al.[41]
Vogl.GaP_Basis	Ga, P	Vogl et. al.[41]
Vogl.AlAs_Basis	Al, As	Vogl et. al.[41]
Vogl.Ge_Basis	Ge	Vogl et. al.[41]
Vogl.ZnTe_Basis	Zn, Te	Vogl et. al.[41]
Vogl.InP_Basis	In, P	Vogl et. al.[41]
Vogl.ZnSe_Basis	Zn, Se	Vogl et. al.[41]
Vogl.InSb_Basis	In, Sb	Vogl et. al.[41]
Vogl.Sn_Basis	Sn	Vogl et. al.[41]
Vogl.AlSb_Basis	Al, Sb	Vogl et. al.[41]
Vogl.GaSb_Basis	Ga, Sb	Vogl et. al.[41]
Vogl.GaAs_Basis	Ga, As	Vogl et. al.[41]
Vogl.Si_Basis	Si	Vogl et. al.[41]
Vogl.C_Basis	C	Vogl et. al.[41]
Hancock.C_basis	C ( $\pi$ -model)	Hancock et. al.[43]
Smidstrup.ZnO_H	Zn, O, H	Smidstrup [49]

Extended Hückel basis sets

Hoffmann Hückel basis set parameters

Table 12: The Hoffmann Hückel basis set parameters. The unit of E^ion is eV, whereas the respective units of w_i and η_i are Bohr^-3/2 and Bohr^-1.

H	Z = 1	HoffmannHuckelParameters.Hydrogen_Basis	N_v = 1	β = 1.75	U = [12.848] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
1	0	-13.6	1	1.3	-	-
He	Z = 2	HoffmannHuckelParameters.Helium_Basis	N_v = 2	β = 1.75	U = [9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
1	0	-23.4	1	1.688	-	-
Li	Z = 3	HoffmannHuckelParameters.Lithium_Basis	N_v = 1	β = 1.75	U = [3.469, 3.469] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-5.4	1	0.65	-	-
2	1	-3.5	1	0.65	-	-
Be	Z = 4	HoffmannHuckelParameters.Beryllium_Basis	N_v = 2	β = 1.75	U = [5.935, 5.935] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-10	1	0.975	-	-
2	1	-6	1	0.975	-	-
B	Z = 5	HoffmannHuckelParameters.Boron_Basis	N_v = 3	β = 1.75	U = [8, 8] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-15.2	1	1.3	-	-
2	1	-8.5	1	1.3	-	-
C	Z = 6	HoffmannHuckelParameters.Carbon_Basis	N_v = 4	β = 1.75	U = [10.207, 10.207] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-21.4	1	1.625	-	-
2	1	-11.4	1	1.625	-	-
N	Z = 7	HoffmannHuckelParameters.Nitrogen_Basis	N_v = 5	β = 1.75	U = [11.052, 11.052] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-26	1	1.95	-	-
2	1	-13.4	1	1.95	-	-
O	Z = 8	HoffmannHuckelParameters.Oxygen_Basis	N_v = 6	β = 1.75	U = [13.625, 13.625] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-32.3	1	2.275	-	-
2	1	-14.8	1	2.275	-	-
F	Z = 9	HoffmannHuckelParameters.Fluorine_Basis	N_v = 7	β = 1.75	U = [15.054, 15.054] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-40	1	2.425	-	-
2	1	-18.1	1	2.425	-	-
Ne	Z = 10	HoffmannHuckelParameters.Neon_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-43.2	1	2.879	-	-
2	1	-20	1	2.879	-	-
Na	Z = 11	HoffmannHuckelParameters.Sodium_Basis	N_v = 1	β = 1.75	U = [2.982, 2.982] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-5.1	1	0.733	-	-
3	1	-3	1	0.733	-	-
Mg	Z = 12	HoffmannHuckelParameters.Magnesium_Basis	N_v = 2	β = 1.75	U = [4.623, 4.623] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-9	1	1.1	-	-
3	1	-4.5	1	1.1	-	-
Al	Z = 13	HoffmannHuckelParameters.Aluminium_Basis	N_v = 3	β = 1.75	U = [5.682, 5.682] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-12.3	1	1.167	-	-
3	1	-6.5	1	1.167	-	-
Si	Z = 14	HoffmannHuckelParameters.Silicon_Basis	N_v = 4	β = 1.75	U = [6.964, 6.964] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-17.3	1	1.383	-	-
3	1	-9.2	1	1.383	-	-
P	Z = 15	HoffmannHuckelParameters.Phosphorus_Basis	N_v = 5	β = 1.75	U = [9.878, 9.878] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-18.6	1	1.75	-	-
3	1	-14	1	1.3	-	-
S	Z = 16	HoffmannHuckelParameters.Sulfur_Basis	N_v = 6	β = 1.75	U = [9.205, 9.205] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-20	1	2.122	-	-
3	1	-11	1	1.827	-	-
Cl	Z = 17	HoffmannHuckelParameters.Chlorine_Basis	N_v = 7	β = 1.75	U = [10.292, 10.292] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-26.3	1	2.183	-	-
3	1	-14.2	1	1.733	-	-
K	Z = 19	HoffmannHuckelParameters.Potassium_Basis	N_v = 1	β = 1.75	U = [3.702, 3.702] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-4.34	1	0.874	-	-
4	1	-2.73	1	0.874	-	-
Ca	Z = 20	HoffmannHuckelParameters.Calcium_Basis	N_v = 2	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7	1	1.2	-	-
4	1	-4	1	1.2	-	-
Sc	Z = 21	HoffmannHuckelParameters.Scandium_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.87	1	1.3	-	-
4	1	-2.75	1	1.3	-	-
3	2	-8.51	0.422783	4.35	0.72757	1.7
Ti	Z = 22	HoffmannHuckelParameters.Titanium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.97	1	1.075	-	-
4	1	-5.44	1	1.075	-	-
3	2	-10.81	0.420607	4.55	0.783913	1.4
V	Z = 23	HoffmannHuckelParameters.Vanadium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.81	1	1.3	-	-
4	1	-5.52	1	1.3	-	-
3	2	-11	0.475509	4.75	0.705213	1.7
Cr	Z = 24	HoffmannHuckelParameters.Chromium_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.66	1	1.7	-	-
4	1	-5.24	1	1.7	-	-
3	2	-11.22	0.505792	4.95	0.674723	1.8
Mn	Z = 25	HoffmannHuckelParameters.Manganese_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.75	1	0.97	-	-
4	1	-5.89	1	0.97	-	-
3	2	-11.67	0.513906	5.15	0.692909	1.7
Fe	Z = 26	HoffmannHuckelParameters.Iron_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.1	1	1.9	-	-
4	1	-5.32	1	1.9	-	-
3	2	-12.6	0.5505	5.35	0.626	2
Co	Z = 27	HoffmannHuckelParameters.Cobalt_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.21	1	2	-	-
4	1	-5.29	1	2	-	-
3	2	-13.18	0.567865	5.55	0.605856	2.1
Ni	Z = 28	HoffmannHuckelParameters.Nickel_Basis	N_v = 10	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-10.95	1	2.1	-	-
4	1	-6.27	1	2.1	-	-
3	2	-14.2	0.549306	5.75	0.60817	2.3
Cu	Z = 29	HoffmannHuckelParameters.Copper_Basis	N_v = 11	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-11.4	1	2.2	-	-
4	1	-6.06	1	2.2	-	-
3	2	-14	0.593322	5.95	0.574421	2.3
Zn	Z = 30	HoffmannHuckelParameters.Zinc_Basis	N_v = 2	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-12.41	1	2.01	-	-
4	1	-6.53	1	1.7	-	-
Ga	Z = 31	HoffmannHuckelParameters.Gallium_Basis	N_v = 3	β = 1.75	U = [5.936, 5.936] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-14.58	1	1.77	-	-
4	1	-6.75	1	1.55	-	-
Ge	Z = 32	HoffmannHuckelParameters.Germanium_Basis	N_v = 4	β = 1.75	U = [6.608, 6.608] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-16	1	2.16	-	-
4	1	-9	1	1.85	-	-
As	Z = 33	HoffmannHuckelParameters.Arsenic_Basis	N_v = 5	β = 1.75	U = [8.399, 8.399] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-16.22	1	2.23	-	-
4	1	-12.16	1	1.89	-	-
Se	Z = 34	HoffmannHuckelParameters.Selenium_Basis	N_v = 6	β = 1.75	U = [9.121, 9.121] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-20.5	1	2.44	-	-
4	1	-14.4	1	2.07	-	-
Br	Z = 35	HoffmannHuckelParameters.Bromine_Basis	N_v = 7	β = 1.75	U = [8.823, 8.823] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-22.07	1	2.588	-	-
4	1	-13.1	1	2.131	-	-
Rb	Z = 37	HoffmannHuckelParameters.Rubidium_Basis	N_v = 1	β = 1.75	U = [2.495, 2.495] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-4.18	1	0.997	-	-
5	1	-2.6	1	0.997	-	-
Sr	Z = 38	HoffmannHuckelParameters.Strontium_Basis	N_v = 2	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.62	1	1.214	-	-
5	1	-3.92	1	1.214	-	-
Zr	Z = 40	HoffmannHuckelParameters.Zirconium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-9.87	1	1.817	-	-
5	1	-6.76	1	1.776	-	-
4	2	-11.18	0.622416	3.835	0.578216	1.505
Nb	Z = 41	HoffmannHuckelParameters.Niobium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-10.1	1	1.89	-	-
5	1	-6.86	1	1.85	-	-
4	2	-12.1	0.640101	4.08	0.551601	1.64
Mo	Z = 42	HoffmannHuckelParameters.Molybdenum_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.34	1	1.96	-	-
5	1	-5.24	1	1.9	-	-
4	2	-10.5	0.589879	4.54	0.589879	1.9
Tc	Z = 43	HoffmannHuckelParameters.Technetium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-10.07	1	2.018	-	-
5	1	-5.4	1	1.984	-	-
4	2	-12.82	0.5715	4.9	0.6012	2.094
Ru	Z = 44	HoffmannHuckelParameters.Ruthenium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-10.4	1	2.08	-	-
5	1	-6.87	1	2.04	-	-
4	2	-14.9	0.534242	5.38	0.636789	2.3
Rh	Z = 45	HoffmannHuckelParameters.Rhodium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.09	1	2.135	-	-
5	1	-4.57	1	2.1	-	-
4	2	-12.5	0.580698	4.29	0.568498	1.97
Pd	Z = 46	HoffmannHuckelParameters.Palladium_Basis	N_v = 10	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-7.32	1	2.19	-	-
5	1	-3.75	1	2.152	-	-
4	2	-12.02	0.526436	5.983	0.637334	2.613
Cd	Z = 48	HoffmannHuckelParameters.Cadmium_Basis	N_v = 2	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-11.8	1	1.64	-	-
5	1	-8.2	1	1.6	-	-
In	Z = 49	HoffmannHuckelParameters.Indium_Basis	N_v = 3	β = 1.75	U = [5.53, 5.53] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-12.6	1	1.903	-	-
5	1	-6.19	1	1.677	-	-
Sn	Z = 50	HoffmannHuckelParameters.Tin_Basis	N_v = 4	β = 1.75	U = [4.297, 4.297] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-16.16	1	2.12	-	-
5	1	-8.32	1	1.82	-	-
Sb	Z = 51	HoffmannHuckelParameters.Antimony_Basis	N_v = 5	β = 1.75	U = [7.657, 7.657] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-18.8	1	2.323	-	-
5	1	-11.7	1	1.999	-	-
Te	Z = 52	HoffmannHuckelParameters.Tellurium_Basis	N_v = 6	β = 1.75	U = [8.985, 8.985] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-20.8	1	2.51	-	-
5	1	-14.8	1	2.16	-	-
I	Z = 53	HoffmannHuckelParameters.Iodine_Basis	N_v = 7	β = 1.75	U = [9.448, 9.448] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-18	1	2.679	-	-
5	1	-12.7	1	2.322	-	-
Cs	Z = 55	HoffmannHuckelParameters.Caesium_Basis	N_v = 1	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-3.88	1	1.06	-	-
6	1	-2.49	1	1.06	-	-
La	Z = 57	HoffmannHuckelParameters.Lanthanum_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-7.67	1	2.14	-	-
6	1	-5.01	1	2.08	-	-
5	2	-8.21	0.776515	3.78	0.458609	1.381
Ce	Z = 58	HoffmannHuckelParameters.Cerium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.97	1	1.799	-	-
6	1	-4.97	1	1.799	-	-
5	2	-6.43	1	2.747	-	-
4	3	-11.28	1	3.907	-	-
Sm	Z = 62	HoffmannHuckelParameters.Samarium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.86	1	1.4	-	-
6	1	-4.86	1	1.4	-	-
5	2	-6.06	0.718435	2.747	0.444722	1.267
4	3	-11.28	0.735406	6.907	0.459703	2.639
Gd	Z = 64	HoffmannHuckelParameters.Gadolinium_Basis	N_v = 10	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.44	1	1.369	-	-
5	2	-6.06	0.718435	2.747	0.444722	1.267
4	3	-11.28	0.735406	6.907	0.459703	2.639
Yb	Z = 70	HoffmannHuckelParameters.Ytterbium_Basis	N_v = 16	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.35	1	1.54	-	-
6	1	-5.35	1	1.54	-	-
5	2	-5.21	0.706344	2.81	0.48343	1.216
4	3	-13.86	0.746226	8.629	0.456538	3.198
Lu	Z = 71	HoffmannHuckelParameters.Lutetium_Basis	N_v = 17	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.05	1	1.666	-	-
6	1	-6.05	1	1.666	-	-
5	2	-5.12	0.704411	2.813	0.488008	1.21
4	3	-22.4	0.733001	9.136	0.445901	3.666
Ta	Z = 73	HoffmannHuckelParameters.Tantalum_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-10.1	1	2.28	-	-
6	1	-6.86	1	2.241	-	-
5	2	-12.1	0.610612	4.762	0.610612	1.938
W	Z = 74	HoffmannHuckelParameters.Tungsten_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-8.26	1	2.341	-	-
6	1	-5.17	1	2.309	-	-
5	2	-10.37	0.668535	4.982	0.542438	2.068
Re	Z = 75	HoffmannHuckelParameters.Rhenium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-9.36	1	2.398	-	-
6	1	-5.96	1	2.372	-	-
5	2	-12.66	0.637752	5.343	0.565763	2.277
Os	Z = 76	HoffmannHuckelParameters.Osmium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-8.17	1	2.452	-	-
6	1	-4.81	1	2.429	-	-
5	2	-11.84	0.637195	5.571	0.559795	2.416
Ir	Z = 77	HoffmannHuckelParameters.Iridium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-11.36	1	2.5	-	-
6	1	-4.5	1	2.2	-	-
5	2	-12.17	0.635059	5.796	0.555605	2.557
Pt	Z = 78	HoffmannHuckelParameters.Platinum_Basis	N_v = 10	β = 1.75	U = [8.604, 8.604, 8.604] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-9.077	1	2.554	-	-
6	1	-5.475	1	2.554	-	-
5	2	-12.59	0.633378	6.013	0.551281	2.696
Au	Z = 79	HoffmannHuckelParameters.Gold_Basis	N_v = 11	β = 1.75	U = [8.604, 8.604, 8.604] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-10.92	1	2.602	-	-
6	1	-5.55	1	2.584	-	-
5	2	-15.07	0.644177	6.163	0.535576	2.794
Hg	Z = 80	HoffmannHuckelParameters.Mercury_Basis	N_v = 12	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-13.68	1	2.649	-	-
6	1	-8.47	1	2.631	-	-
5	2	-17.5	0.643776	6.436	0.521481	3.032
Tl	Z = 81	HoffmannHuckelParameters.Thallium_Basis	N_v = 3	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-11.6	1	2.3	-	-
6	1	-5.8	1	1.6	-	-
Pb	Z = 82	HoffmannHuckelParameters.Lead_Basis	N_v = 4	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-15.7	1	2.35	-	-
6	1	-8	1	2.06	-	-
Bi	Z = 83	HoffmannHuckelParameters.Bismuth_Basis	N_v = 5	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-15.19	1	2.56	-	-
6	1	-7.79	1	2.072	-	-
Th	Z = 90	HoffmannHuckelParameters.Thorium_Basis	N_v = 0	β = 1.75	U = [9, 9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	3	-9.64	0.768182	4.477	0.42669	1.837
7	0	-5.39	1	1.834	-	-
7	1	-5.39	1	1.834	-	-
6	2	-10.11	0.761171	2.461	0.407085	1.165
5	3	-9.64	0.768182	4.477	0.42669	1.837
U	Z = 92	HoffmannHuckelParameters.Uranium_Basis	N_v = 0	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.5	1	1.914	-	-
7	1	-5.5	1	1.914	-	-
6	2	-9.19	0.760793	2.581	0.412596	1.207
5	3	-10.62	0.784411	4.943	0.390806	2.106

Müller Hückel basis set parameters

Table 13: The Müller Hückel basis set parameters. The unit of E^ion is eV, whereas the respective units of w_i and η_i are Bohr^-3/2 and Bohr^-1.

H	Z = 1	MullerHuckelParameters.Hydrogen_Basis	N_v = 1	β = 1.75	U = [12.848] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
1	0	-13.606	1	1	-	-
He	Z = 2	MullerHuckelParameters.Helium_Basis	N_v = 2	β = 1.75	U = [9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
1	0	-24.979	1	1.618	-	-
Li	Z = 3	MullerHuckelParameters.Lithium_Basis	N_v = 1	β = 1.75	U = [3.469, 3.469] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-5.342	1	0.645	-	-
2	1	-3.499	1	0.524	-	-
Be	Z = 4	MullerHuckelParameters.Beryllium_Basis	N_v = 2	β = 1.75	U = [5.935, 5.935] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-8.416	1	0.944	-	-
2	1	-5.632	1	0.875	-	-
B	Z = 5	MullerHuckelParameters.Boron_Basis	N_v = 3	β = 1.75	U = [8, 8] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-13.462	1	1.265	-	-
2	1	-8.432	1	1.134	-	-
C	Z = 6	MullerHuckelParameters.Carbon_Basis	N_v = 4	β = 1.75	U = [10.207, 10.207] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-19.376	1	1.576	-	-
2	1	-11.072	1	1.435	-	-
N	Z = 7	MullerHuckelParameters.Nitrogen_Basis	N_v = 5	β = 1.75	U = [11.052, 11.052] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-26.223	1	1.885	-	-
2	1	-13.841	1	1.728	-	-
O	Z = 8	MullerHuckelParameters.Oxygen_Basis	N_v = 6	β = 1.75	U = [13.625, 13.625] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-34.024	1	2.192	-	-
2	1	-16.768	1	2.018	-	-
F	Z = 9	MullerHuckelParameters.Fluorine_Basis	N_v = 7	β = 1.75	U = [15.054, 15.054] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-42.791	1	2.497	-	-
2	1	-19.865	1	2.305	-	-
Ne	Z = 10	MullerHuckelParameters.Neon_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-52.529	1	2.802	-	-
2	1	-23.141	1	2.59	-	-
Na	Z = 11	MullerHuckelParameters.Sodium_Basis	N_v = 1	β = 1.75	U = [2.982, 2.982] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-4.955	1	0.832	-	-
3	1	-2.976	1	0.611	-	-
Mg	Z = 12	MullerHuckelParameters.Magnesium_Basis	N_v = 2	β = 1.75	U = [4.623, 4.623] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-6.886	1	1.076	-	-
3	1	-4.169	1	0.862	-	-
Al	Z = 13	MullerHuckelParameters.Aluminium_Basis	N_v = 3	β = 1.75	U = [5.682, 5.682] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-10.706	1	1.347	-	-
3	1	-5.713	1	1.019	-	-
Si	Z = 14	MullerHuckelParameters.Silicon_Basis	N_v = 4	β = 1.75	U = [6.964, 6.964] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-14.792	1	1.588	-	-
3	1	-7.585	1	1.256	-	-
P	Z = 15	MullerHuckelParameters.Phosphorus_Basis	N_v = 5	β = 1.75	U = [9.878, 9.878] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-19.221	1	1.816	-	-
3	1	-9.539	1	1.478	-	-
S	Z = 16	MullerHuckelParameters.Sulfur_Basis	N_v = 6	β = 1.75	U = [9.205, 9.205] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-24.019	1	2.035	-	-
3	1	-11.601	1	1.691	-	-
Cl	Z = 17	MullerHuckelParameters.Chlorine_Basis	N_v = 7	β = 1.75	U = [10.292, 10.292] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-29.196	1	2.25	-	-
3	1	-13.78	1	1.9	-	-
Ar	Z = 18	MullerHuckelParameters.Argon_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-34.759	1	2.461	-	-
3	1	-16.083	1	2.105	-	-
K	Z = 19	MullerHuckelParameters.Potassium_Basis	N_v = 1	β = 1.75	U = [3.702, 3.702, 3.702] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-4.013	1	0.858	-	-
4	1	-2.599	1	0.671	-	-
3	2	-1.581	1	0.364	-	-
Ca	Z = 20	MullerHuckelParameters.Calcium_Basis	N_v = 2	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-5.321	1	1.067	-	-
4	1	-3.573	1	0.893	-	-
3	2	-3.337	1	1.906	-	-
Sc	Z = 21	MullerHuckelParameters.Scandium_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-5.717	1	1.136	-	-
4	1	-3.739	1	0.951	-	-
3	2	-9.353	0.4599	3.807	0.701847	1.455
Ti	Z = 22	MullerHuckelParameters.Titanium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-6.039	1	1.195	-	-
4	1	-3.863	1	0.998	-	-
3	2	-11.043	0.468935	4.218	0.685904	1.664
V	Z = 23	MullerHuckelParameters.Vanadium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-6.325	1	1.248	-	-
4	1	-3.963	1	1.041	-	-
3	2	-12.549	0.474002	4.6	0.677004	1.846
Cr	Z = 24	MullerHuckelParameters.Chromium_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-6.583	1	1.296	-	-
4	1	-4.042	1	1.077	-	-
3	2	-13.909	0.474986	4.978	0.67298	2.022
Mn	Z = 25	MullerHuckelParameters.Manganese_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-6.84	1	1.344	-	-
4	1	-4.12	1	1.113	-	-
3	2	-15.27	0.480857	5.318	0.665802	2.176
Fe	Z = 26	MullerHuckelParameters.Iron_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.079	1	1.388	-	-
4	1	-4.183	1	1.145	-	-
3	2	-16.541	0.484872	5.653	0.660825	2.325
Co	Z = 27	MullerHuckelParameters.Cobalt_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.309	1	1.431	-	-
4	1	-4.237	1	1.174	-	-
3	2	-17.77	0.485886	5.996	0.658846	2.476
Ni	Z = 28	MullerHuckelParameters.Nickel_Basis	N_v = 10	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.532	1	1.473	-	-
4	1	-4.284	1	1.203	-	-
3	2	-18.969	0.486001	6.339	0.658001	2.625
Cu	Z = 29	MullerHuckelParameters.Copper_Basis	N_v = 11	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.755	1	1.515	-	-
4	1	-4.331	1	1.232	-	-
3	2	-20.188	0.486895	6.676	0.656859	2.768
Zn	Z = 30	MullerHuckelParameters.Zinc_Basis	N_v = 12	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.96	1	1.553	-	-
4	1	-4.361	1	1.251	-	-
3	2	-21.294	0.48724	7.015	0.656323	2.911
Ga	Z = 31	MullerHuckelParameters.Gallium_Basis	N_v = 3	β = 1.75	U = [5.936, 5.936] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-11.554	1	1.808	-	-
4	1	-5.674	1	1.314	-	-
Ge	Z = 32	MullerHuckelParameters.Germanium_Basis	N_v = 4	β = 1.75	U = [6.608, 6.608] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-15.158	1	2.024	-	-
4	1	-7.329	1	1.55	-	-
As	Z = 33	MullerHuckelParameters.Arsenic_Basis	N_v = 5	β = 1.75	U = [8.399, 8.399] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-18.916	1	2.222	-	-
4	1	-8.984	1	1.757	-	-
Se	Z = 34	MullerHuckelParameters.Selenium_Basis	N_v = 6	β = 1.75	U = [9.121, 9.121] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-22.862	1	2.409	-	-
4	1	-10.681	1	1.949	-	-
Br	Z = 35	MullerHuckelParameters.Bromine_Basis	N_v = 7	β = 1.75	U = [8.823, 8.823] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-27.013	1	2.588	-	-
4	1	-12.438	1	2.131	-	-
Kr	Z = 36	MullerHuckelParameters.Krypton_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-31.373	1	2.762	-	-
4	1	-14.264	1	2.306	-	-
Rb	Z = 37	MullerHuckelParameters.Rubidium_Basis	N_v = 1	β = 1.75	U = [2.495, 2.495, 2.495] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-3.752	1	0.977	-	-
5	1	-2.452	1	0.774	-	-
4	2	-1.636	1	0.523	-	-
Sr	Z = 38	MullerHuckelParameters.Strontium_Basis	N_v = 2	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-4.856	1	1.187	-	-
5	1	-3.299	1	1	-	-
4	2	-3.179	1	1.694	-	-
Y	Z = 39	MullerHuckelParameters.Yttrium_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-5.337	1	1.279	-	-
5	1	-3.515	1	1.079	-	-
4	2	-6.799	0.601963	2.554	0.577964	1.068
Zr	Z = 40	MullerHuckelParameters.Zirconium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-5.735	1	1.36	-	-
5	1	-3.694	1	1.151	-	-
4	2	-8.461	0.650366	2.769	0.508286	1.224
Nb	Z = 41	MullerHuckelParameters.Niobium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-5.923	1	1.403	-	-
5	1	-3.757	1	1.186	-	-
4	2	-10.001	0.685854	2.955	0.461902	1.333
Mo	Z = 42	MullerHuckelParameters.Molybdenum_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.112	1	1.446	-	-
5	1	-3.819	1	1.221	-	-
4	2	-11.541	0.71711	3.126	0.426065	1.408
Tc	Z = 43	MullerHuckelParameters.Technetium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.3	1	1.49	-	-
5	1	-3.882	1	1.256	-	-
4	2	-13.08	0.742534	3.293	0.39875	1.468
Ru	Z = 44	MullerHuckelParameters.Ruthenium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.488	1	1.533	-	-
5	1	-3.945	1	1.291	-	-
4	2	-14.62	0.779822	3.429	0.367916	1.453
Rh	Z = 45	MullerHuckelParameters.Rhodium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.677	1	1.576	-	-
5	1	-4.008	1	1.326	-	-
4	2	-16.16	0.80486	3.577	0.347939	1.452
Pd	Z = 46	MullerHuckelParameters.Palladium_Basis	N_v = 10	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-6.865	1	1.619	-	-
5	1	-4.07	1	1.362	-	-
4	2	-17.7	0.814894	3.746	0.337956	1.501
Ag	Z = 47	MullerHuckelParameters.Silver_Basis	N_v = 11	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-7.054	1	1.662	-	-
5	1	-4.133	1	1.397	-	-
4	2	-19.24	0.824441	3.912	0.328777	1.545
Cd	Z = 48	MullerHuckelParameters.Cadmium_Basis	N_v = 12	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-7.242	1	1.706	-	-
5	1	-4.196	1	1.432	-	-
4	2	-20.78	0.823957	4.094	0.324983	1.64
In	Z = 49	MullerHuckelParameters.Indium_Basis	N_v = 3	β = 1.75	U = [5.53, 5.53] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-10.141	1	1.934	-	-
5	1	-5.368	1	1.456	-	-
Sn	Z = 50	MullerHuckelParameters.Tin_Basis	N_v = 4	β = 1.75	U = [4.297, 4.297] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-13.043	1	2.129	-	-
5	1	-6.764	1	1.674	-	-
Sb	Z = 51	MullerHuckelParameters.Antimony_Basis	N_v = 5	β = 1.75	U = [7.657, 7.657] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-16.026	1	2.305	-	-
5	1	-8.143	1	1.863	-	-
Te	Z = 52	MullerHuckelParameters.Tellurium_Basis	N_v = 6	β = 1.75	U = [8.985, 8.985] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-19.122	1	2.47	-	-
5	1	-9.54	1	2.036	-	-
I	Z = 53	MullerHuckelParameters.Iodine_Basis	N_v = 7	β = 1.75	U = [9.448, 9.448] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-22.344	1	2.626	-	-
5	1	-10.971	1	2.198	-	-
Xe	Z = 54	MullerHuckelParameters.Xenon_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-25.699	1	2.776	-	-
5	1	-12.444	1	2.352	-	-
Cs	Z = 55	MullerHuckelParameters.Caesium_Basis	N_v = 1	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-3.365	1	1.031	-	-
6	1	-2.286	1	0.845	-	-
5	2	-1.844	1	0.906	-	-
Ba	Z = 56	MullerHuckelParameters.Barium_Basis	N_v = 2	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.287	1	1.236	-	-
6	1	-3.063	1	1.071	-	-
5	2	-4.143	1	1.96	-	-
La	Z = 57	MullerHuckelParameters.Lanthanum_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.637	1	1.318	-	-
6	1	-3.233	1	1.142	-	-
5	2	-7.316	0.593989	3.153	0.611989	1.338
Ce	Z = 58	MullerHuckelParameters.Cerium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.697	1	1.335	-	-
6	1	-3.261	1	1.157	-	-
5	2	-7.359	1	2.027	-	-
4	3	-11.95	1	4.22	-	-
Pr	Z = 59	MullerHuckelParameters.Praseodymium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.466	1	1.288	-	-
6	1	-3.29	1	1.127	-	-
5	2	-7.376	1	2.055	-	-
4	3	-12.94	1	4.415	-	-
Nd	Z = 60	MullerHuckelParameters.Neodymium_Basis	N_v = 6	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.518	1	1.303	-	-
6	1	-3.318	1	1.187	-	-
5	2	-7.373	1	2.08	-	-
4	3	-13.892	1	4.619	-	-
Pm	Z = 61	MullerHuckelParameters.Promethium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.586	1	1.317	-	-
6	1	-3.346	1	1.201	-	-
5	2	-7.353	1	2.103	-	-
4	3	-14.901	1	4.81	-	-
Sm	Z = 62	MullerHuckelParameters.Samarium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.616	1	1.331	-	-
6	1	-3.375	1	1.216	-	-
5	2	-7.32	1	2.122	-	-
4	3	-15.719	1	4.991	-	-
Eu	Z = 63	MullerHuckelParameters.Europium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.663	1	1.345	-	-
6	1	-3.403	1	1.231	-	-
5	2	-7.276	1	2.14	-	-
4	3	-16.451	1	5.165	-	-
Gd	Z = 64	MullerHuckelParameters.Gadolinium_Basis	N_v = 10	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.033	1	1.427	-	-
6	1	-3.431	1	1.246	-	-
5	2	-7.22	1	2.155	-	-
4	3	-17.079	1	5.33	-	-
Tb	Z = 65	MullerHuckelParameters.Terbium_Basis	N_v = 11	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.753	1	1.371	-	-
6	1	-3.46	1	1.261	-	-
5	2	-7.156	1	2.169	-	-
4	3	-17.707	1	5.495	-	-
Dy	Z = 66	MullerHuckelParameters.Dysprosium_Basis	N_v = 12	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.797	1	1.383	-	-
6	1	-3.488	1	1.276	-	-
5	2	-7.084	1	2.181	-	-
4	3	-18.246	1	5.654	-	-
Ho	Z = 67	MullerHuckelParameters.Holmium_Basis	N_v = 13	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.84	1	1.396	-	-
6	1	-3.516	1	1.291	-	-
5	2	-7.004	1	2.19	-	-
4	3	-18.733	1	5.808	-	-
Er	Z = 68	MullerHuckelParameters.Erbium_Basis	N_v = 14	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.882	1	1.408	-	-
6	1	-3.545	1	1.306	-	-
5	2	-6.917	1	2.199	-	-
4	3	-19.174	1	5.96	-	-
Tm	Z = 69	MullerHuckelParameters.Thulium_Basis	N_v = 15	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.924	1	1.42	-	-
6	1	-3.573	1	1.32	-	-
5	2	-6.824	1	2.205	-	-
4	3	-19.571	1	6.109	-	-
Yb	Z = 70	MullerHuckelParameters.Ytterbium_Basis	N_v = 16	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-4.965	1	1.432	-	-
6	1	-3.601	1	1.335	-	-
5	2	-6.726	1	2.21	-	-
4	3	-19.929	1	6.256	-	-
Lu	Z = 71	MullerHuckelParameters.Lutetium_Basis	N_v = 17	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.411	1	1.526	-	-
6	1	-3.63	1	1.35	-	-
5	2	-6.622	1	2.213	-	-
4	3	-20.313	1	6.404	-	-
Hf	Z = 72	MullerHuckelParameters.Hafnium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.725	1	1.598	-	-
6	1	-3.658	1	1.365	-	-
5	2	-8.141	0.636594	3.337	0.545652	1.505
Ta	Z = 73	MullerHuckelParameters.Tantalum_Basis	N_v = 5	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-5.979	1	1.658	-	-
6	1	-3.757	1	1.417	-	-
5	2	-9.569	0.673894	3.478	0.495922	1.606
W	Z = 74	MullerHuckelParameters.Tungsten_Basis	N_v = 6	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.196	1	1.711	-	-
6	1	-3.836	1	1.463	-	-
5	2	-10.963	0.705262	3.609	0.456169	1.683
Re	Z = 75	MullerHuckelParameters.Rhenium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.386	1	1.76	-	-
6	1	-3.902	1	1.503	-	-
5	2	-12.348	0.732016	3.734	0.424009	1.742
Os	Z = 76	MullerHuckelParameters.Osmium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.556	1	1.804	-	-
6	1	-3.958	1	1.54	-	-
5	2	-13.737	0.757831	3.851	0.394912	1.782
Ir	Z = 77	MullerHuckelParameters.Iridium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.71	1	1.845	-	-
6	1	-4.006	1	1.574	-	-
5	2	-15.136	0.779917	3.968	0.37096	1.813
Pt	Z = 78	MullerHuckelParameters.Platinum_Basis	N_v = 10	β = 1.75	U = [8.604, 8.604, 8.604] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-6.875	1	1.888	-	-
6	1	-4.034	1	1.593	-	-
5	2	-16.528	0.79785	4.084	0.351934	1.84
Au	Z = 79	MullerHuckelParameters.Gold_Basis	N_v = 11	β = 1.75	U = [8.604, 8.604, 8.604] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-7.037	1	1.931	-	-
6	1	-4.068	1	1.615	-	-
5	2	-17.922	0.813667	4.2	0.335863	1.861
Hg	Z = 80	MullerHuckelParameters.Mercury_Basis	N_v = 12	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-7.104	1	1.953	-	-
6	1	-4.117	1	1.66	-	-
5	2	-19.434	0.809955	4.353	0.331981	1.979
Tl	Z = 81	MullerHuckelParameters.Thallium_Basis	N_v = 3	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-9.827	1	2.191	-	-
6	1	-5.235	1	1.656	-	-
Pb	Z = 82	MullerHuckelParameters.Lead_Basis	N_v = 4	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-12.486	1	2.386	-	-
6	1	-6.527	1	1.88	-	-
Bi	Z = 83	MullerHuckelParameters.Bismuth_Basis	N_v = 5	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-15.189	1	2.56	-	-
6	1	-7.788	1	2.072	-	-
Po	Z = 84	MullerHuckelParameters.Polonium_Basis	N_v = 6	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-17.965	1	2.72	-	-
6	1	-9.053	1	2.245	-	-
At	Z = 85	MullerHuckelParameters.Astatine_Basis	N_v = 7	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-20.827	1	2.87	-	-
6	1	-10.337	1	2.45	-	-
Rn	Z = 86	MullerHuckelParameters.Radon_Basis	N_v = 8	β = 1.75	U = [9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-23.783	1	3.014	-	-
6	1	-11.647	1	2.556	-	-
Fr	Z = 87	MullerHuckelParameters.Francium_Basis	N_v = 1	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-3.209	1	1.131	-	-
7	1	-2.205	1	0.939	-	-
6	2	-1.931	1	1.258	-	-
Ra	Z = 88	MullerHuckelParameters.Radium_Basis	N_v = 2	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-4.048	1	1.346	-	-
7	1	-2.934	1	1.177	-	-
6	2	-4.108	1	2.113	-	-
Ac	Z = 89	MullerHuckelParameters.Actinium_Basis	N_v = 3	β = 1.75	U = [9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-4.381	1	1.433	-	-
7	1	-3.098	1	1.253	-	-
6	2	-6.843	1	2.12	-	-
Th	Z = 90	MullerHuckelParameters.Thorium_Basis	N_v = 4	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.31	1	1.742	-	-
7	1	-3.345	1	1.256	-	-
6	2	-4.98	0.624003	2.811	0.503002	1.554
5	3	-6.03	0.58187	5.475	0.547877	2.863
Pa	Z = 91	MullerHuckelParameters.Protactinium_Basis	N_v = 5	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.41	1	1.699	-	-
7	1	-3.375	1	1.286	-	-
6	2	-5.07	0.617317	2.894	0.511263	1.595
5	3	-7.63	0.594817	5.659	0.530836	2.991
U	Z = 92	MullerHuckelParameters.Uranium_Basis	N_v = 6	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.51	1	1.728	-	-
7	1	-3.406	1	1.315	-	-
6	2	-5.1	0.622063	2.944	0.509052	1.611
5	3	-9.045	0.592502	5.885	0.530449	3.135
Np	Z = 93	MullerHuckelParameters.Neptunium_Basis	N_v = 7	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.61	1	1.756	-	-
7	1	-3.436	1	1.345	-	-
6	2	-5.095	0.615803	3.017	0.516835	1.646
5	3	-10.35	0.519698	3.254	0.600651	6.068
Pu	Z = 94	MullerHuckelParameters.Plutonium_Basis	N_v = 8	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.71	1	1.681	-	-
7	1	-3.467	1	1.375	-	-
6	2	-5.06	0.609204	3.085	0.525176	1.677
5	3	-11.585	0.509646	3.364	0.608577	6.241
Am	Z = 95	MullerHuckelParameters.Americium_Basis	N_v = 9	β = 1.75	U = [9, 9, 9, 9] eV	E^VAC = 0 eV
n	l	E ^ion	W₁	η₁	W₂	η₂
7	0	-5.8	1	1.704	-	-
7	1	-3.497	1	1.405	-	-
6	2	-5.01	0.596362	3.169	0.539327	1.719
5	3	-12.75	0.496199	3.457	0.620249	6.392

Cerda Hückel basis set parameters

Table 14: The Cerda Hückel basis set parameters. The unit of E^ion is eV, whereas the respective units of w_i and η_i are Bohr^-3/2 and Bohr^-1.

H	Z = 1	CerdaHuckelParameters.Hydrogen_C2H4_Basis	N_v = 1	β = 2.3	U = [12.848] eV	E^VAC = -6.2568 eV
Reference structure: C2H4			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
1	0	-17.8384	0.50494	0.87223	-	-
B	Z = 5	CerdaHuckelParameters.Boron_BN_wurtz_Basis	N_v = 3	β = 2.3	U = [8, 8, 8] eV	E^VAC = -6 eV
Reference structure: BN wurtz			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-22.6243	0.66811	1.60645	-	-
2	1	-16.6839	0.87705	1.63627	-	-
3	2	-9.36241	0.70894	0.89284	-	-
B	Z = 5	CerdaHuckelParameters.Boron_BN_hexag_Basis	N_v = 3	β = 2.3	U = [8, 8, 8] eV	E^VAC = -6 eV
Reference structure: BN hexag			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-21.7174	0.66811	1.60645	-	-
2	1	-14.1676	0.99022	1.63627	-	-
3	2	-5.55352	0.6544	0.89284	-	-
C	Z = 6	CerdaHuckelParameters.Carbon_graphite_Basis	N_v = 4	β = 2.8	U = [10.207, 10.207, 10.207] eV	E^VAC = -7.36577 eV
Reference structure: graphite			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-19.8892	0.76422	2.0249	-	-
2	1	-13.08	0.27152	1.62412	0.73886	2.17687
3	2	-2.04759	0.49066	1.1944	-	-
C	Z = 6	CerdaHuckelParameters.Carbon_diamond_Basis	N_v = 4	β = 2.8	U = [10.207, 10.207, 10.207] eV	E^VAC = -9.43285 eV
Reference structure: diamond			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-21.3959	0.71927	2.0029	-	-
2	1	-15.2271	0.55108	1.63935	0.53135	3.48317
3	2	-4.06791	0.88307	0.86366	-	-
C	Z = 6	CerdaHuckelParameters.Carbon_GW_diamond_Basis	N_v = 4	β = 2.8	U = [10.207, 10.207, 10.207] eV	E^VAC = -9.4143 eV
Reference structure: diamond			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-22.5994	0.77991	2.10199	-	-
2	1	-14.7745	0.09615	1.00122	0.93068	2.16332
3	2	-3.42637	0.69317	0.91626	-	-
C	Z = 6	CerdaHuckelParameters.Carbon_GW_SiC_Basis	N_v = 4	β = 2.8	U = [10.207, 10.207, 10.207] eV	E^VAC = -6.14175 eV
Reference structure: SiC			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-19.4265	0.77991	2.10199	-	-
2	1	-12.8029	0.09614	1.00122	0.93069	2.16335
3	2	-1.62663	0.69317	0.91626	-	-
C	Z = 6	CerdaHuckelParameters.Carbon_C2H4_Basis	N_v = 4	β = 2.8	U = [10.207, 10.207, 10.207] eV	E^VAC = -6.2568 eV
Reference structure: C2H4			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-18.4006	0.7449	2.04927	-	-
2	1	-12.3453	0.74031	1.71703	0.3554	3.31214
3	2	-3.53572	0.76455	0.94043	-	-
N	Z = 7	CerdaHuckelParameters.Nitrogen_BN_wurtz_Basis	N_v = 5	β = 2.3	U = [11.052, 11.052, 11.052] eV	E^VAC = -6 eV
Reference structure: BN wurtz			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-27.127	1	2.74251	-	-
2	1	-17.5276	1	2.26145	-	-
3	2	-5.60857	0.37978	0.62169	-	-
N	Z = 7	CerdaHuckelParameters.Nitrogen_BN_hexag_Basis	N_v = 5	β = 2.3	U = [11.052, 11.052, 11.052] eV	E^VAC = -6 eV
Reference structure: BN hexag			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
2	0	-26.4216	1	2.74251	-	-
2	1	-17.0156	1	2.26145	-	-
3	2	-3.59026	0.51048	0.62169	-	-
Al	Z = 13	CerdaHuckelParameters.Aluminium_fcc_Basis	N_v = 3	β = 2.3	U = [5.682, 5.682, 5.682] eV	E^VAC = -5.74486 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-12.9807	0.72564	1.62763	-	-
3	1	-8.90927	0.71507	1.28508	-	-
3	2	-4.66958	0.77928	0.88276	-	-
Al	Z = 13	CerdaHuckelParameters.Aluminium_AlP_GW_Basis	N_v = 3	β = 2.3	U = [5.682, 5.682, 5.682] eV	E^VAC = -6.44826 eV
Reference structure: AlP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-14.3073	0.72564	1.62763	-	-
3	1	-9.67525	0.71507	1.28508	-	-
3	2	-4.88276	0.77928	0.88276	-	-
Al	Z = 13	CerdaHuckelParameters.Aluminium_AlAs_GW_Basis	N_v = 3	β = 2.3	U = [5.682, 5.682, 5.682] eV	E^VAC = -6.8946 eV
Reference structure: AlAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-14.7568	0.72564	1.62763	-	-
3	1	-10.2301	0.71507	1.28508	-	-
3	2	-4.7515	0.77928	0.88276	-	-
Si	Z = 14	CerdaHuckelParameters.Silicon_diamond_Basis	N_v = 4	β = 2.3	U = [6.964, 6.964, 6.964] eV	E^VAC = -7.75692 eV
Reference structure: diamond			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-18.0388	0.65715	1.78044	-	-
3	1	-11.8203	0.81839	1.61427	-	-
3	2	-6.3232	0.56273	0.79668	0.65807	2.49718
Si	Z = 14	CerdaHuckelParameters.Silicon_GW_diamond_Basis	N_v = 4	β = 2.3	U = [6.964, 6.964, 6.964] eV	E^VAC = -7.67047 eV
Reference structure: diamond			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-18.1026	0.70366	1.83611	-	-
3	1	-11.253	0.0277	0.78901	0.98313	1.70988
3	2	-5.34706	0.68383	0.68292	0.46957	1.72102
Si	Z = 14	CerdaHuckelParameters.Silicon_GW_SiC_Basis	N_v = 4	β = 2.3	U = [6.964, 6.964, 6.964] eV	E^VAC = -6.14175 eV
Reference structure: SiC			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-19.4736	0.70366	1.83611	-	-
3	1	-11.9665	0.0277	0.78901	0.98313	1.70988
3	2	-6.45414	0.68383	0.68292	0.46957	1.72102
P	Z = 15	CerdaHuckelParameters.Phosphorus_AlP_GW_Basis	N_v = 5	β = 2.3	U = [9.878, 9.878, 9.878] eV	E^VAC = -6.44826 eV
Reference structure: AlP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-20.9897	0.64007	1.9419	-	-
3	1	-12.8889	0.71876	1.68957	0.344	3.05784
3	2	-3.60739	0.79107	0.89643	-	-
P	Z = 15	CerdaHuckelParameters.Phosphorus_GaP_GW_Basis	N_v = 5	β = 2.3	U = [9.88788, 9.88788, 9.88788] eV	E^VAC = -6.88753 eV
Reference structure: GaP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-21.3273	0.64007	1.9419	-	-
3	1	-13.1613	0.71876	1.68957	0.344	3.05784
3	2	-4.58537	0.79107	0.89643	-	-
P	Z = 15	CerdaHuckelParameters.Phosphorus_InP_GW_Basis	N_v = 5	β = 2.3	U = [9.878, 9.878, 9.878] eV	E^VAC = -6.92207 eV
Reference structure: InP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
3	0	-21.2204	0.64007	1.9419	-	-
3	1	-13.2123	0.71876	1.68957	0.344	3.05784
3	2	-4.89407	0.79107	0.89643	-	-
Sc	Z = 21	CerdaHuckelParameters.Scandium_hcp_Basis	N_v = 3	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6.47371 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.36905	0.65566	1.41412	-	-
4	1	-5.82003	0.66104	1.16027	-	-
3	2	-8.36623	0.58803	1.39314	-	-
Sc	Z = 21	CerdaHuckelParameters.Scandium_bcc_Basis	N_v = 3	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6.47033 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.27398	0.65566	1.41412	-	-
4	1	-5.68802	0.66104	1.16027	-	-
3	2	-8.43933	0.58803	1.39314	-	-
Ti	Z = 22	CerdaHuckelParameters.Titanium_hcp_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.55606 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.84958	0.45558	0.89722	-	-
4	1	-7.32609	0.49494	1.00909	-	-
3	2	-9.42441	0.28536	1.15327	0.81231	2.63915
Ti	Z = 22	CerdaHuckelParameters.Titanium_fcc_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.46065 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.70802	0.45558	0.89722	-	-
4	1	-7.21524	0.49494	1.00909	-	-
3	2	-9.27229	0.28536	1.15327	0.81231	2.63915
Ti	Z = 22	CerdaHuckelParameters.Titanium_bcc_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.8819 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.61918	0.45558	0.89722	-	-
4	1	-7.129	0.49494	1.00909	-	-
3	2	-9.08015	0.28536	1.15327	0.81231	2.63915
V	Z = 23	CerdaHuckelParameters.Vanadium_bcc_Basis	N_v = 5	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.81563 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-7.902	0.88449	1.51793	-	-
4	1	-5.37821	0.66078	1.30693	-	-
3	2	-9.44229	0.62062	1.68218	-	-
Cr	Z = 24	CerdaHuckelParameters.Chromium_bcc_Basis	N_v = 6	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.69969 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.07927	0.64199	0.99961	-	-
4	1	-7.26305	0.58547	1.10362	-	-
3	2	-10.7296	0.33576	1.45656	0.7694	3.27523
Mn	Z = 25	CerdaHuckelParameters.Manganese_fcc_Basis	N_v = 7	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.92104 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-8.93247	0.60538	1.39823	-	-
4	1	-6.56812	0.59765	1.20449	-	-
3	2	-10.8763	0.3231	1.52037	0.78115	3.44592
Mn	Z = 25	CerdaHuckelParameters.Manganese_bcc_Basis	N_v = 7	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.91948 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.14276	0.60538	1.39823	-	-
4	1	-6.92114	0.59765	1.20449	-	-
3	2	-11.2151	0.3231	1.52037	0.78115	3.44592
Fe	Z = 26	CerdaHuckelParameters.Iron_bcc_Basis	N_v = 8	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.21 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.39204	0.5892	1.4884	-	-
4	1	-6.66953	0.59596	1.25262	-	-
3	2	-11.4024	0.26494	1.48912	0.82466	3.3483
Co	Z = 27	CerdaHuckelParameters.Cobalt_fcc_Basis	N_v = 9	β = 2.3	U = [9, 9, 9] eV	E^VAC = -4.95579 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.90499	0.53969	1.48379	-	-
4	1	-6.97352	0.59446	1.2556	-	-
3	2	-11.7395	0.24393	1.4872	0.84379	3.41646
Co	Z = 27	CerdaHuckelParameters.Cobalt_hcp_Basis	N_v = 9	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.08683 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-10.0487	0.53969	1.48379	-	-
4	1	-7.18148	0.59446	1.2556	-	-
3	2	-11.7495	0.24393	1.4872	0.84379	3.41646
Ni	Z = 28	CerdaHuckelParameters.Nickel_fcc_Basis	N_v = 10	β = 2.3	U = [9, 9, 9] eV	E^VAC = -4.64694 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-9.7934	0.60557	1.58729	-	-
4	1	-6.69928	0.61588	1.29812	-	-
3	2	-11.7794	0.29586	1.63992	0.81374	3.94689
Cu	Z = 29	CerdaHuckelParameters.Copper_fcc_Basis	N_v = 11	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.17805 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-10.5742	0.6063	1.69318	-	-
4	1	-6.86172	0.63888	1.33731	-	-
3	2	-12.8961	0.32382	1.79662	0.82655	5.14331
Zn	Z = 30	CerdaHuckelParameters.Zinc_fcc_Basis	N_v = 12	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6.67286 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-12.9625	1	2.36615	-	-
4	1	-9.23345	0.4167	1.63016	-	-
3	2	-18.035	0.15524	2.01067	0.87781	3.565
Ga	Z = 31	CerdaHuckelParameters.Gallium_fcc_Basis	N_v = 3	β = 2.3	U = [5.935, 5.935, 5.935] eV	E^VAC = -5.68337 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-14.5101	0.67038	2.03484	-	-
4	1	-8.56214	0.71632	1.63083	-	-
4	2	-3.16883	0.89901	0.90717	-	-
Ga	Z = 31	CerdaHuckelParameters.Gallium_GaP_GW_Basis	N_v = 3	β = 2.3	U = [5.936, 5.936, 5.936] eV	E^VAC = -6.88753 eV
Reference structure: GaP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-16.3708	0.67038	2.03484	-	-
4	1	-10.0152	0.71632	1.63083	-	-
4	2	-3.79622	0.89901	0.90717	-	-
Ga	Z = 31	CerdaHuckelParameters.Gallium_GaAs_Basis	N_v = 3	β = 2.3	U = [5.936, 5.936, 5.936] eV	E^VAC = -7.60579 eV
Reference structure: GaAs			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-17.2549	0.57998	1.93753	-	-
4	1	-11.2889	0.64383	1.58044	-	-
4	2	-6.68155	0.65154	0.9494	-	-
Ga	Z = 31	CerdaHuckelParameters.Gallium_GaAs_GW_Basis	N_v = 3	β = 2.3	U = [5.936, 5.936, 5.936] eV	E^VAC = -7.41 eV
Reference structure: GaAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-16.9187	0.67038	2.03484	-	-
4	1	-10.7539	0.71632	1.63083	-	-
4	2	-3.96693	0.89901	0.90717	-	-
As	Z = 33	CerdaHuckelParameters.Arsenic_AlAs_GW_Basis	N_v = 5	β = 2.3	U = [8.399, 8.399, 8.399] eV	E^VAC = -6.8946 eV
Reference structure: AlAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-21.9456	0.54624	2.19335	-	-
4	1	-13.0744	0.7307	1.9686	-	-
4	2	-3.38857	0.9902	0.94359	-	-
As	Z = 33	CerdaHuckelParameters.Arsenic_GaAs_Basis	N_v = 5	β = 2.3	U = [8.399, 8.399, 8.399] eV	E^VAC = -7.60579 eV
Reference structure: GaAs			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-20.6851	0.62857	2.2775	-	-
4	1	-12.1021	0.999	2.28904	-	-
4	2	-3.36392	0.9902	1.67268	-	-
As	Z = 33	CerdaHuckelParameters.Arsenic_GaAs_GW_Basis	N_v = 5	β = 2.3	U = [8.399, 8.399, 8.399] eV	E^VAC = -7.41 eV
Reference structure: GaAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-22.1472	0.54624	2.19335	-	-
4	1	-13.1706	0.7307	1.9686	-	-
4	2	-4.137	0.9902	0.94359	-	-
As	Z = 33	CerdaHuckelParameters.Arsenic_InAs_GW_Basis	N_v = 5	β = 2.3	U = [8.399, 8.399, 8.399] eV	E^VAC = -7.5043 eV
Reference structure: InAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
4	0	-22.0247	0.54624	2.19335	-	-
4	1	-13.2078	0.7307	1.9686	-	-
4	2	-4.6414	0.9902	0.94359	-	-
Y	Z = 39	CerdaHuckelParameters.Yttrium_fcc_Basis	N_v = 3	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.45573	0.66414	1.62475	-	-
5	1	-5.03686	0.72293	1.30361	-	-
4	2	-8.01171	0.68038	1.58038	-	-
Y	Z = 39	CerdaHuckelParameters.Yttrium_hcp_Basis	N_v = 3	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.47712	0.66414	1.62475	-	-
5	1	-5.08407	0.72293	1.30361	-	-
4	2	-7.99731	0.68038	1.58038	-	-
Zr	Z = 40	CerdaHuckelParameters.Zirconium_hcp_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.97812 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.21277	0.66589	1.56164	-	-
5	1	-6.00133	0.53606	1.2688	-	-
4	2	-9.03884	0.61574	1.66473	0.64065	5.0542
Zr	Z = 40	CerdaHuckelParameters.Zirconium_fcc_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.9684 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.08839	0.66589	1.56164	-	-
5	1	-5.73102	0.53606	1.2688	-	-
4	2	-8.94122	0.61574	1.66473	0.64065	5.0542
Zr	Z = 40	CerdaHuckelParameters.Zirconium_bcc_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -6.02619 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-7.8852	0.66589	1.56164	-	-
5	1	-5.58256	0.53606	1.2688	-	-
4	2	-8.74286	0.61574	1.66473	0.64065	5.0542
Nb	Z = 41	CerdaHuckelParameters.Niobium_bcc_Basis	N_v = 5	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.791 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-7.83515	0.78125	1.66071	-	-
5	1	-5.03085	0.68753	1.27372	-	-
4	2	-9.3306	0.68669	1.85049	-	-
Mo	Z = 42	CerdaHuckelParameters.Molybdenum_bcc_Basis	N_v = 6	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.19421 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.36662	0.83018	1.72218	-	-
5	1	-5.39352	0.72696	1.3365	-	-
4	2	-10.8671	0.67217	1.9978	-	-
Tc	Z = 43	CerdaHuckelParameters.Technetium_hcp_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -7.5149 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.50569	0.77154	1.64956	-	-
5	1	-5.74739	0.63636	1.36162	-	-
4	2	-11.4215	0.45903	1.87926	0.66939	3.90392
Tc	Z = 43	CerdaHuckelParameters.Technetium_fcc_Basis	N_v = 4	β = 2.3	U = [9, 9, 9] eV	E^VAC = -7.45582 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.2267	0.77154	1.64956	-	-
5	1	-5.70711	0.63636	1.36162	-	-
4	2	-11.3582	0.45903	1.87926	0.66939	3.90392
Ru	Z = 44	CerdaHuckelParameters.Ruthenium_hcp_Basis	N_v = 8	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.59144 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-9.32602	0.60076	1.63558	-	-
5	1	-6.34065	0.58839	1.37066	-	-
4	2	-12.4218	0.27066	1.71196	0.80993	3.31356
Ru	Z = 44	CerdaHuckelParameters.Ruthenium_fcc_Basis	N_v = 8	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.17748 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-8.84268	0.60076	1.63558	-	-
5	1	-6.06874	0.58839	1.37066	-	-
4	2	-11.9364	0.27066	1.71196	0.80993	3.31356
Rh	Z = 45	CerdaHuckelParameters.Rhodium_fcc_Basis	N_v = 9	β = 2.3	U = [9, 9, 9] eV	E^VAC = -4.96235 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-9.22928	0.72992	1.86894	-	-
5	1	-5.15799	0.71084	1.40344	-	-
4	2	-12.433	0.41591	2.00068	0.70707	4.15195
Pd	Z = 46	CerdaHuckelParameters.Palladium_fcc_Basis	N_v = 10	β = 2.3	U = [9, 9, 9] eV	E^VAC = -4.38749 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-9.07916	0.63338	1.77352	-	-
5	1	-5.8727	0.64064	1.43651	-	-
4	2	-12.3746	0.31704	1.9082	0.78406	3.88573
Ag	Z = 47	CerdaHuckelParameters.Silver_fcc_Basis	N_v = 11	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.43566 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-10.3592	0.61985	1.91661	-	-
5	1	-6.20001	0.66651	1.50982	-	-
4	2	-14.5109	0.28692	2.01944	0.80921	4.14345
Cd	Z = 48	CerdaHuckelParameters.Cadmium_fcc_Basis	N_v = 12	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.78433 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-12.3344	0.60994	2.10439	-	-
5	1	-7.85805	0.5758	1.66558	-	-
4	2	-19.8661	0.93688	14.8833	0.32073	2.31681
In	Z = 49	CerdaHuckelParameters.Indium_fcc_Basis	N_v = 3	β = 2.3	U = [5.53, 5.53, 5.53] eV	E^VAC = -5.90444 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-13.9371	0.59101	2.11757	-	-
5	1	-8.22964	0.71392	1.84269	-	-
5	2	-3.54891	0.61732	1.02658	-	-
In	Z = 49	CerdaHuckelParameters.Indium_InP_GW_Basis	N_v = 3	β = 2.3	U = [5.53, 5.53, 5.53] eV	E^VAC = -6.92207 eV
Reference structure: InP			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-15.9796	0.59101	2.11757	-	-
5	1	-9.05671	0.71392	1.84269	-	-
5	2	-3.77804	0.61732	1.02658	-	-
In	Z = 49	CerdaHuckelParameters.Indium_InAs_GW_Basis	N_v = 3	β = 2.3	U = [5.53, 5.53, 5.53] eV	E^VAC = -7.5043 eV
Reference structure: InAs			Computational model: GW
n	l	E ^ion	W₁	η₁	W₂	η₂
5	0	-16.4496	0.59101	2.11757	-	-
5	1	-9.83157	0.71392	1.84269	-	-
5	2	-3.6995	0.61732	1.02658	-	-
W	Z = 74	CerdaHuckelParameters.Tungsten_bcc_Basis	N_v = 6	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.6645 eV
Reference structure: bcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-10.5819	0.80244	2.30427	-	-
6	1	-5.53905	0.68049	1.72283	-	-
5	2	-10.7394	0.69067	2.3028	-	-
Re	Z = 75	CerdaHuckelParameters.Rhenium_hcp_Basis	N_v = 7	β = 2.3	U = [9, 9, 9] eV	E^VAC = -5.45363 eV
Reference structure: hcp			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-10.004	0.20733	1.6507	0.84382	2.6424
6	1	-5.98158	0.76128	1.58733	-	-
5	2	-11.3579	0.65008	2.33586	-	-
Ir	Z = 77	CerdaHuckelParameters.Iridium_fcc_Basis	N_v = 9	β = 2.3	U = [5.53, 5.53, 5.53] eV	E^VAC = -4.2382 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-12.1196	0.64865	2.32336	-	-
6	1	-6.44135	0.69422	1.80105	-	-
5	2	-13.1059	0.32075	2.16073	0.77521	4.01172
Pt	Z = 78	CerdaHuckelParameters.Platinum_fcc_Basis	N_v = 10	β = 2.3	U = [8.604, 8.604, 8.604] eV	E^VAC = -4.07837 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-11.7091	0.65212	2.32872	-	-
6	1	-6.08105	0.7288	1.77159	-	-
5	2	-13.301	0.38501	2.30384	0.74491	4.63467
Au	Z = 79	CerdaHuckelParameters.Gold_fcc_Basis	N_v = 11	β = 2.3	U = [8.604, 8.604, 8.604] eV	E^VAC = -4.8533 eV
Reference structure: fcc			Computational model: LDA-DFT
n	l	E ^ion	W₁	η₁	W₂	η₂
6	0	-12.1342	0.60326	2.31605	-	-
6	1	-6.73967	0.62661	1.74458	-	-
5	2	-14.0257	0.37598	2.32731	0.79437	5.44496