Atomic data

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

Element data

Table 39 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 1s2 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]2s2 2p1 2s2 2p1 3 8.0
6 C Carbon [He]2s2 2p2 2s2 2p2 4 10.207
7 N Nitrogen [He]2s2 2p3 2s2 2p3 5 11.052
8 O Oxygen [He]2s2 2p4 2s2 2p4 6 13.625
9 F Fluorine [He]2s2 2p5 2s2 2p5 7 15.054
10 Ne Neon [He]2s2 2p6 2s2 2p6 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]3s2 3p1 3s2 3p1 3 5.682
14 Si Silicon [Ne]3s2 3p2 3s2 3p2 4 6.964
15 P Phosphorus [Ne]3s2 3p3 3s2 3p3 5 9.878
16 S Sulfur [Ne]3s2 3p4 3s2 3p4 6 9.205
17 Cl Chlorine [Ne]3s2 3p5 3s2 3p5 7 10.292
18 Ar Argon [Ne]3s2 3p6 3s2 3p6 8 9.0
19 K Potassium [Ar]3d0 4s1 4s1 1 3.702
20 Ca Calcium [Ar]3d0 4s2 4s2 2 3.977
21 Sc Scandium [Ar]3d1 4s2 4s2 3d1 3 9.0
22 Ti Titanium [Ar]3d2 4s2 4s2 3d2 4 9.0
23 V Vanadium [Ar]3d3 4s2 4s2 3d3 5 9.0
24 Cr Chromium [Ar]3d4 4s2 4s2 3d4 6 9.0
25 Mn Manganese [Ar]3d5 4s2 4s2 3d5 7 9.0
26 Fe Iron [Ar]3d6 4s2 4s2 3d6 8 9.0
27 Co Cobalt [Ar]3d7 4s2 4s2 3d7 9 9.0
28 Ni Nickel [Ar]3d8 4s2 4s2 3d8 10 9.0
29 Cu Copper [Ar]3d10 4s1 4s1 3d10 11 9.0
30 Zn Zinc [Ar]3d10 4s2 4s2 3d10 12 9.0
31 Ga Gallium [Ar]3d10 4s2 4p1 4s2 4p1 3 5.936
32 Ge Germanium [Ar]3d10 4s2 4p2 4s2 4p2 4 6.608
33 As Arsenic [Ar]3d10 4s2 4p3 4s2 4p3 5 8.399
34 Se Selenium [Ar]3d10 4s2 4p4 4s2 4p4 6 9.121
35 Br Bromine [Ar]3d10 4s2 4p5 4s2 4p5 7 8.823
36 Kr Krypton [Ar]3d10 4s2 4p6 4s2 4p6 8 9.0
37 Rb Rubidium [Kr]4d0 5s1 5s1 1 2.495
38 Sr Strontium [Kr]4d0 5s2 5s2 2 3.749
39 Y Yttrium [Kr]4d1 5s2 5s2 4d1 3 9.0
40 Zr Zirconium [Kr]4d2 5s2 5s2 4d2 4 9.0
41 Nb Niobium [Kr]4d4 5s1 5s2 4d3 5 9.0
42 Mo Molybdenum [Kr]4d5 5s1 5s1 4d5 6 9.0
43 Tc Technetium [Kr]4d5 5s2 5s2 4d5 7 9.0
44 Ru Ruthenium [Kr]4d7 5s1 5s2 4d6 8 9.0
45 Rh Rhodium [Kr]4d8 5s1 5s1 4d8 9 9.0
46 Pd Palladium [Kr]4d10 5s0 4d10 10 9.0
47 Ag Silver [Kr]4d10 5s1 5s1 4d10 11 9.0
48 Cd Cadmium [Kr]4d10 5s2 5s2 4d10 12 9.0
49 In Indium [Kr]4d10 5s2 5p1 5s2 5p1 3 5.53
50 Sn Tin [Kr]4d10 5s2 5p2 5s2 5p2 4 4.297
51 Sb Antimony [Kr]4d10 5s2 5p3 5s2 5p3 5 7.657
52 Te Tellurium [Kr]4d10 5s2 5p4 5s2 5p4 6 8.985
53 I Iodine [Kr]4d10 5s2 5p5 5s2 5p5 7 9.448
54 Xe Xenon [Kr]4d10 5s2 5p6 5s2 5p6 8 9.0
55 Cs Caesium [Xe]5d0 6s1 6s1 5p6 7 9.0
56 Ba Barium [Xe]5d0 6s2 6s2 5p6 8 9.0
57 La Lanthanum [Xe]5d1 6s2 6s2 5d1 3 9.0
58 Ce Cerium [Xe]4f2 5d0 6s2 6s2 4f2 4 9.0
59 Pr Praseodymium [Xe]4f3 5d0 6s2 6s2 4f3 5 9.0
60 Nd Neodymium [Xe]4f4 5d0 6s2 6s2 4f4 6 9.0
61 Pm Promethium [Xe]4f5 5d0 6s2 6s2 4f5 7 9.0
62 Sm Samarium [Xe]4f6 5d0 6s2 6s2 4f6 8 9.0
63 Eu Europium [Xe]4f7 5d0 6s2 6s2 4f7 9 9.0
64 Gd Gadolinium [Xe]4f7 5d1 6s2 6s2 5d1 4f7 10 9.0
65 Tb Terbium [Xe]4f9 5d0 6s2 6s2 4f9 11 9.0
66 Dy Dysprosium [Xe]4f10 5d0 6s2 6s2 4f10 12 9.0
67 Ho Holmium [Xe]4f11 5d0 6s2 6s2 4f11 13 9.0
68 Er Erbium [Xe]4f12 5d0 6s2 6s2 4f12 14 9.0
69 Tm Thulium [Xe]4f13 5d0 6s2 6s2 4f13 15 9.0
70 Yb Ytterbium [Xe]4f14 5d0 6s2 6s2 4f14 16 9.0
71 Lu Lutetium [Xe]4f14 5d1 6s2 6s2 5d1 4f14 17 9.0
72 Hf Hafnium [Xe]4f14 5d2 6s2 6s2 5d2 4 9.0
73 Ta Tantalum [Xe]4f14 5d3 6s2 6s2 5d3 5 9.0
74 W Tungsten [Xe]4f14 5d4 6s2 6s1 5d5 6 9.0
75 Re Rhenium [Xe]4f14 5d5 6s2 6s2 5d5 7 9.0
76 Os Osmium [Xe]4f14 5d6 6s2 6s2 5d6 8 9.0
77 Ir Iridium [Xe]4f14 5d7 6s2 6s2 5d7 9 9.0
78 Pt Platinum [Xe]4f14 5d10 6s0 6s1 5d9 10 8.604
79 Au Gold [Xe]4f14 5d10 6s1 6s1 5d10 11 8.604
80 Hg Mercury [Xe]4f14 5d10 6s2 6s2 5d10 12 9.0
81 Tl Thallium [Xe]4f14 5d10 6s2 6p1 6s2 6p1 3 9.0
82 Pb Lead [Xe]4f14 5d10 6s2 6p2 6s2 6p2 4 9.0
83 Bi Bismuth [Xe]4f14 5d10 6s2 6p3 6s2 6p3 5 9.0
84 Po Polonium [Xe]4f14 5d10 6s2 6p4 6s2 6p4 6 9.0
85 At Astatine [Xe]4f14 5d10 6s2 6p5 6s2 6p5 7 9.0
86 Rn Radon [Xe]4f14 5d10 6s2 6p6 6s2 6p6 8 9.0
87 Fr Francium [Rn]7s1 7s1 6p6 7 9.0
88 Ra Radium [Rn]7s2 7s2 6p6 8 9.0
89 Ac Actinium [Rn]7s2 6d1 7s2 6d1 3 9.0
90 Th Thorium [Rn]7s2 6d2 7s2 6d2 4 9.0
91 Pa Protactinium [Rn]7s2 5f2 6d1 7s2 6d1 5f2 5 9.0
92 U Uranium [Rn]7s2 5f3 6d1 7s2 5f3 6d1 6 9.0
93 Np Neptunium [Rn]7s2 5f4 6d1 7s2 5f4 6d1 7 9.0
94 Pu Plutonium [Rn]7s2 5f6 7s2 5f6 8 9.0
95 Am Americium [Rn]7s2 5f7 7s2 5f7 9 9.0
96 Cm Curium [Rn]7s2 5f7 6d1 7s2 5f7 6d1 10 9.0
97 Bk Berkelium [Rn]7s2 5f9 7s2 5f9 11 9.0
98 Cf Californium [Rn]7s2 5f10 7s2 5f10 12 9.0
99 Es Einsteinium [Rn]7s2 5f11 7s2 5f11 13 9.0
100 Fm Fermium [Rn]7s2 5f12 7s2 5f12 14 9.0
101 Md Mendelevium [Rn]7s2 5f13 7s2 5f13 15 9.0
102 No Nobelium [Rn]7s2 5f14 7s2 5f14 16 9.0

Built-in parameter sets in ATK-SE

Slater–Koster basis sets

Table 40 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 https://www.cp2k.org/
“cp2k/si-d/” H, O, Si https://www.cp2k.org/

Table 41 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 https://github.com/pekkosk/hotbit
“hotbit/standard” H, C, O https://github.com/pekkosk/hotbit
“hotbit/standard” C, Au https://github.com/pekkosk/hotbit
“hotbit/standard” Na https://github.com/pekkosk/hotbit
“hotbit/inofficial” Na, Cl https://github.com/pekkosk/hotbit
“hotbit/inofficial” Mg https://github.com/pekkosk/hotbit
Table 42 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 https://www.cp2k.org/
“cp2k/nonscc/” F, C, H https://www.cp2k.org/
“cp2k/nonscc/” Li, Cl https://www.cp2k.org/
“cp2k/nonscc/” K, Cl https://www.cp2k.org/
“cp2k/nonscc/” Na, Cl https://www.cp2k.org/
“cp2k/nonscc/” Nb, S https://www.cp2k.org/
“cp2k/nonscc/” Sc, N, C https://www.cp2k.org/
“cp2k/nonscc/” Si, C, N, O https://www.cp2k.org/
“cp2k/nonscc/” Mo, S https://www.cp2k.org/
“cp2k/nonscc/” P https://www.cp2k.org/
“cp2k/nonscc-si-d/” H, O, Si https://www.cp2k.org/

Table 43 Non-selfconsistent Slater–Koster parameters for electronic structure calculations.
Basis set directory Elements Reference
Bassani.AlP_Basis Al, P Janchu et al. [JSBB98]
Bassani.InAs_Basis In, As Janchu et al. [JSBB98]
Bassani.GaP_Basis Ga, P Janchu et al. [JSBB98]
Bassani.AlAs_Basis Al, As Janchu et al. [JSBB98]
Bassani.Ge_Basis Ge Janchu et al. [JSBB98]
Bassani.InP_Basis In, P Janchu et al. [JSBB98]
Bassani.AlSb_Basis Al, Sb Janchu et al. [JSBB98]
Bassani.C_Basis C Janchu et al. [JSBB98]
Bassani.InSb_Basis In, Sb Janchu et al. [JSBB98]
Bassani.Si_Basis Si Janchu et al. [JSBB98]
Bassani.GaSb_Basis Ga, Sb Janchu et al. [JSBB98]
Bassani.GaAs_Basis Ga, As Janchu et al. [JSBB98]
Vogl.AlP_Basis Al, P Vogl et al. [VHD83]
Vogl.InAs_Basis In, As Vogl et al. [VHD83]
Vogl.GaP_Basis Ga, P Vogl et al. [VHD83]
Vogl.AlAs_Basis Al, As Vogl et al. [VHD83]
Vogl.Ge_Basis Ge Vogl et al. [VHD83]
Vogl.ZnTe_Basis Zn, Te Vogl et al. [VHD83]
Vogl.InP_Basis In, P Vogl et al. [VHD83]
Vogl.ZnSe_Basis Zn, Se Vogl et al. [VHD83]
Vogl.InSb_Basis In, Sb Vogl et al. [VHD83]
Vogl.Sn_Basis Sn Vogl et al. [VHD83]
Vogl.AlSb_Basis Al, Sb Vogl et al. [VHD83]
Vogl.GaSb_Basis Ga, Sb Vogl et al. [VHD83]
Vogl.GaAs_Basis Ga, As Vogl et al. [VHD83]
Vogl.Si_Basis Si Vogl et al. [VHD83]
Vogl.C_Basis C Vogl et al. [VHD83]
Hancock.C_basis C (\(\pi\)-model) Hancock et al. [HSU+08]
Smidstrup.ZnO_H Zn, O, H Smidstrup [Smi05]

[HSU+08]Y. Hancock, K. Saloriutta, A. Uppstu, A. Harju, and M. J. Puska. Spin-Dependence in Asymmetric, V-Shaped-Notched Graphene Nanoribbons. J. Low Temp. Phys., 153(5):393–398, 2008. doi:10.1007/s10909-008-9838-y.
[JSBB98](1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12) J.-M. Jancu, R. Scholz, F. Beltram, and F. Bassani. Empirical spds* tight-binding calculation for cubic semiconductors: General method and material parameters. Phys. Rev. B, 57:6493–6507, Mar 1998. doi:10.1103/PhysRevB.57.6493.
[Smi05]Søren Smidstrup. –. Master’s thesis, Aalborg University, 2005.
[VHD83](1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15) P. Vogl, Harold P. Hjalmarson, and J. D. Dow. A Semi-empirical tight-binding theory of the electronic structure of semiconductors†. J. Phys. Chem. Solids, 44(5):365–378, jan 1983. URL: http://www.sciencedirect.com/science/article/pii/0022369783900641.

Extended Hückel basis sets

Hoffmann Hückel basis set parameters

The Hoffmann Hückel basis set parameters. The unit of \(E^\rm{ion}\) is eV, while the units of \(w_i\) and \(\eta_i\) are Bohr\(^{-3/2}\) and Bohr\(^{-1}\), respectively.

H Z = 1 CerdaHuckelParameters.Hydrogen_C2H4_Basis   \(N_V\) = 1.1988
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
1 0 -17.8384 0.50494 0.87223     \(U\) = [12.848] eV
              \(E_{VAC}\) = -6.2568 eV
B Z = 5 CerdaHuckelParameters.Boron_BN_wurtz_Basis   \(N_V\) = 3.82181
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
2 0 -22.6243 0.66811 1.60645     \(U\) = [8, 8, 8] eV
2 1 -16.6839 0.87705 1.63627     \(E_{VAC}\) = -6.0 eV
3 2 -9.36241 0.70894 0.89284      
B Z = 5 CerdaHuckelParameters.Boron_BN_hexag_Basis   \(N_V\) = 3.82181
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
2 0 -21.7174 0.66811 1.60645     \(U\) = [8, 8, 8] eV
2 1 -14.1676 0.99022 1.63627     \(E_{VAC}\) = -6.0 eV
3 2 -5.55352 0.6544 0.89284      
C Z = 6 CerdaHuckelParameters.Carbon_graphite_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.8
2 0 -19.8892 0.76422 2.0249     \(U\) = [10.0082, 10.0082, 10.0082] eV
2 1 -13.08 0.27152 1.62412 0.73886 2.17687 \(E_{VAC}\) = -7.36576789 eV
3 2 -2.04759 0.49066 1.1944      
C Z = 6 CerdaHuckelParameters.Carbon_diamond_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.8
2 0 -21.3959 0.71927 2.0029     \(U\) = [9.99619, 9.99619, 9.99619] eV
2 1 -15.2271 0.55108 1.63935 0.53135 3.48317 \(E_{VAC}\) = -9.432846 eV
3 2 -4.06791 0.88307 0.86366      
C Z = 6 CerdaHuckelParameters.Carbon_GW_diamond_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.8
2 0 -22.5994 0.77991 2.10199     \(U\) = [10.009, 10.009, 10.009] eV
2 1 -14.7745 0.09615 1.00122 0.93068 2.16332 \(E_{VAC}\) = -9.4142981 eV
3 2 -3.42637 0.69317 0.91626      
C Z = 6 CerdaHuckelParameters.Carbon_GW_SiC_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.8
2 0 -19.4265 0.77991 2.10199     \(U\) = [10.207, 10.207, 10.207] eV
2 1 -12.8029 0.09614 1.00122 0.93069 2.16335 \(E_{VAC}\) = -6.14175 eV
3 2 -1.62663 0.69317 0.91626      
C Z = 6 CerdaHuckelParameters.Carbon_C2H4_Basis   \(N_V\) = 3.60238
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.8
2 0 -18.4006 0.7449 2.04927     \(U\) = [10.207, 10.207, 10.207] eV
2 1 -12.3453 0.74031 1.71703 0.3554 3.31214 \(E_{VAC}\) = -6.2568 eV
3 2 -3.53572 0.76455 0.94043      
N Z = 7 CerdaHuckelParameters.Nitrogen_BN_wurtz_Basis   \(N_V\) = 4.17819
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
2 0 -27.127 1 2.74251     \(U\) = [11.052, 11.052, 11.052] eV
2 1 -17.5276 1 2.26145     \(E_{VAC}\) = -6.0 eV
3 2 -5.60857 0.37978 0.62169      
N Z = 7 CerdaHuckelParameters.Nitrogen_BN_hexag_Basis   \(N_V\) = 4.17819
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
2 0 -26.4216 1 2.74251     \(U\) = [11.052, 11.052, 11.052] eV
2 1 -17.0156 1 2.26145     \(E_{VAC}\) = -6.0 eV
3 2 -3.59026 0.51048 0.62169      
Al Z = 13 CerdaHuckelParameters.Aluminium_fcc_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -12.9807 0.72564 1.62763     \(U\) = [5.9724, 5.9724, 5.9724] eV
3 1 -8.90927 0.71507 1.28508     \(E_{VAC}\) = -5.74486 eV
3 2 -4.66958 0.77928 0.88276      
Al Z = 13 CerdaHuckelParameters.Aluminium_AlP_GW_Basis   \(N_V\) = 2.82759
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -14.3073 0.72564 1.62763     \(U\) = [5.682, 5.682, 5.682] eV
3 1 -9.67525 0.71507 1.28508     \(E_{VAC}\) = -6.4482586 eV
3 2 -4.88276 0.77928 0.88276      
Al Z = 13 CerdaHuckelParameters.Aluminium_AlAs_GW_Basis   \(N_V\) = 2.81319
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -14.7568 0.72564 1.62763     \(U\) = [5.682, 5.682, 5.682] eV
3 1 -10.2301 0.71507 1.28508     \(E_{VAC}\) = -6.8946 eV
3 2 -4.7515 0.77928 0.88276      
Si Z = 14 CerdaHuckelParameters.Silicon_diamond_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -18.0388 0.65715 1.78044     \(U\) = [7.08, 7.08, 7.08] eV
3 1 -11.8203 0.81839 1.61427     \(E_{VAC}\) = -7.756917 eV
3 2 -6.3232 0.56273 0.79668 0.65807 2.49718  
Si Z = 14 CerdaHuckelParameters.Silicon_GW_diamond_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -18.1026 0.70366 1.83611     \(U\) = [7.08252, 7.08252, 7.08252] eV
3 1 -11.253 0.0277 0.78901 0.98313 1.70988 \(E_{VAC}\) = -7.67047 eV
3 2 -5.34706 0.68383 0.68292 0.46957 1.72102  
Si Z = 14 CerdaHuckelParameters.Silicon_GW_SiC_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -19.4736 0.70366 1.83611     \(U\) = [6.964, 6.964, 6.964] eV
3 1 -11.9665 0.0277 0.78901 0.98313 1.70988 \(E_{VAC}\) = -6.14175 eV
3 2 -6.45414 0.68383 0.68292 0.46957 1.72102  
P Z = 15 CerdaHuckelParameters.Phosphorus_AlP_GW_Basis   \(N_V\) = 5.17241
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -20.9897 0.64007 1.9419     \(U\) = [9.878, 9.878, 9.878] eV
3 1 -12.8889 0.71876 1.68957 0.344 3.05784 \(E_{VAC}\) = -6.4482586 eV
3 2 -3.60739 0.79107 0.89643      
P Z = 15 CerdaHuckelParameters.Phosphorus_GaP_GW_Basis   \(N_V\) = 5.13542
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -21.3273 0.64007 1.9419     \(U\) = [9.88788, 9.88788, 9.88788] eV
3 1 -13.1613 0.71876 1.68957 0.344 3.05784 \(E_{VAC}\) = -6.88753 eV
3 2 -4.58537 0.79107 0.89643      
P Z = 15 CerdaHuckelParameters.Phosphorus_InP_GW_Basis   \(N_V\) = 5.44879
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
3 0 -21.2204 0.64007 1.9419     \(U\) = [9.878, 9.878, 9.878] eV
3 1 -13.2123 0.71876 1.68957 0.344 3.05784 \(E_{VAC}\) = -6.92207 eV
3 2 -4.89407 0.79107 0.89643      
Sc Z = 21 CerdaHuckelParameters.Scandium_hcp_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -8.36905 0.65566 1.41412     \(U\) = [4.36767, 4.36767, 8.58] eV
4 1 -5.82003 0.66104 1.16027     \(E_{VAC}\) = -6.4737072 eV
3 2 -8.36623 0.58803 1.39314      
Sc Z = 21 CerdaHuckelParameters.Scandium_bcc_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -8.27398 0.65566 1.41412     \(U\) = [4.39116, 4.39116, 8.58] eV
4 1 -5.68802 0.66104 1.16027     \(E_{VAC}\) = -6.470326 eV
3 2 -8.43933 0.58803 1.39314      
Ti Z = 22 CerdaHuckelParameters.Titanium_hcp_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -7.84958 0.45558 0.89722     \(U\) = [4.11888, 4.11888, 9.386] eV
4 1 -7.32609 0.49494 1.00909     \(E_{VAC}\) = -5.5560624 eV
3 2 -9.42441 0.28536 1.15327 0.81231 2.63915  
Ti Z = 22 CerdaHuckelParameters.Titanium_fcc_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -7.70802 0.45558 0.89722     \(U\) = [4.13142, 4.13142, 9.386] eV
4 1 -7.21524 0.49494 1.00909     \(E_{VAC}\) = -5.4606502 eV
3 2 -9.27229 0.28536 1.15327 0.81231 2.63915  
Ti Z = 22 CerdaHuckelParameters.Titanium_bcc_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -7.61918 0.45558 0.89722     \(U\) = [4.11491, 4.11491, 9.386] eV
4 1 -7.129 0.49494 1.00909     \(E_{VAC}\) = -5.881899 eV
3 2 -9.08015 0.28536 1.15327 0.81231 2.63915  
V Z = 23 CerdaHuckelParameters.Vanadium_bcc_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -7.902 0.88449 1.51793     \(U\) = [4.8865, 4.8865, 10.1] eV
4 1 -5.37821 0.66078 1.30693     \(E_{VAC}\) = -5.8156347 eV
3 2 -9.44229 0.62062 1.68218      
Cr Z = 24 CerdaHuckelParameters.Chromium_bcc_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -8.07927 0.64199 0.99961     \(U\) = [4.41663, 4.41663, 10.75] eV
4 1 -7.26305 0.58547 1.10362     \(E_{VAC}\) = -5.6996914 eV
3 2 -10.7296 0.33576 1.45656 0.7694 3.27523  
Mn Z = 25 CerdaHuckelParameters.Manganese_fcc_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -8.93247 0.60538 1.39823     \(U\) = [4.98099, 4.98099, 11.35] eV
4 1 -6.56812 0.59765 1.20449     \(E_{VAC}\) = -5.921038 eV
3 2 -10.8763 0.3231 1.52037 0.78115 3.44592  
Mn Z = 25 CerdaHuckelParameters.Manganese_bcc_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -9.14276 0.60538 1.39823     \(U\) = [4.91258, 4.91258, 11.35] eV
4 1 -6.92114 0.59765 1.20449     \(E_{VAC}\) = -5.91948471 eV
3 2 -11.2151 0.3231 1.52037 0.78115 3.44592  
Fe Z = 26 CerdaHuckelParameters.Iron_bcc_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -9.39204 0.5892 1.4884     \(U\) = [5.13145, 5.13145, 11.92] eV
4 1 -6.66953 0.59596 1.25262     \(E_{VAC}\) = -5.20999981 eV
3 2 -11.4024 0.26494 1.48912 0.82466 3.3483  
Co Z = 27 CerdaHuckelParameters.Cobalt_fcc_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -9.90499 0.53969 1.48379     \(U\) = [5.18117, 5.18117, 12.47] eV
4 1 -6.97352 0.59446 1.2556     \(E_{VAC}\) = -4.95579 eV
3 2 -11.7395 0.24393 1.4872 0.84379 3.41646  
Co Z = 27 CerdaHuckelParameters.Cobalt_hcp_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -10.0487 0.53969 1.48379     \(U\) = [5.14334, 5.14334, 12.47] eV
4 1 -7.18148 0.59446 1.2556     \(E_{VAC}\) = -5.0868314 eV
3 2 -11.7495 0.24393 1.4872 0.84379 3.41646  
Ni Z = 28 CerdaHuckelParameters.Nickel_fcc_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -9.7934 0.60557 1.58729     \(U\) = [5.36667, 5.36667, 12.99] eV
4 1 -6.69928 0.61588 1.29812     \(E_{VAC}\) = -4.6469427 eV
3 2 -11.7794 0.29586 1.63992 0.81374 3.94689  
Cu Z = 29 CerdaHuckelParameters.Copper_fcc_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -10.5742 0.6063 1.69318     \(U\) = [4.34198, 4.34198, 11.22] eV
4 1 -6.86172 0.63888 1.33731     \(E_{VAC}\) = -5.1780533 eV
3 2 -12.8961 0.32382 1.79662 0.82655 5.14331  
Zn Z = 30 CerdaHuckelParameters.Zinc_fcc_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -12.9625 1 2.36615     \(U\) = [4.98932, 4.98932, 13.99] eV
4 1 -9.23345 0.4167 1.63016     \(E_{VAC}\) = -6.67286 eV
3 2 -18.035 0.15524 2.01067 0.87781 3.565  
Ga Z = 31 CerdaHuckelParameters.Gallium_fcc_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -14.5101 0.67038 2.03484     \(U\) = [6.32012, 6.32012, 6.32012] eV
4 1 -8.56214 0.71632 1.63083     \(E_{VAC}\) = -5.6833707 eV
4 2 -3.16883 0.89901 0.90717      
Ga Z = 31 CerdaHuckelParameters.Gallium_GaP_GW_Basis   \(N_V\) = 2.86458
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -16.3708 0.67038 2.03484     \(U\) = [5.936, 5.936, 5.936] eV
4 1 -10.0152 0.71632 1.63083     \(E_{VAC}\) = -6.88753 eV
4 2 -3.79622 0.89901 0.90717      
Ga Z = 31 CerdaHuckelParameters.Gallium_GaAs_Basis   \(N_V\) = 3.71538
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -17.2549 0.57998 1.93753     \(U\) = [5.936, 5.936, 5.936] eV
4 1 -11.2889 0.64383 1.58044     \(E_{VAC}\) = -7.60579 eV
4 2 -6.68155 0.65154 0.9494      
Ga Z = 31 CerdaHuckelParameters.Gallium_GaAs_GW_Basis   \(N_V\) = 2.97286
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -16.9187 0.67038 2.03484     \(U\) = [5.936, 5.936, 5.936] eV
4 1 -10.7539 0.71632 1.63083     \(E_{VAC}\) = -7.41 eV
4 2 -3.96693 0.89901 0.90717      
As Z = 33 CerdaHuckelParameters.Arsenic_AlAs_GW_Basis   \(N_V\) = 5.18681
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -21.9456 0.54624 2.19335     \(U\) = [8.399, 8.399, 8.399] eV
4 1 -13.0744 0.7307 1.9686     \(E_{VAC}\) = -6.8946024 eV
4 2 -3.38857 0.9902 0.94359      
As Z = 33 CerdaHuckelParameters.Arsenic_GaAs_Basis   \(N_V\) = 4.28462
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -20.6851 0.62857 2.2775     \(U\) = [8.399, 8.399, 8.399] eV
4 1 -12.1021 0.999 2.28904     \(E_{VAC}\) = -7.60579 eV
4 2 -3.36392 0.9902 1.67268      
As Z = 33 CerdaHuckelParameters.Arsenic_GaAs_GW_Basis   \(N_V\) = 5.02714
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -22.1472 0.54624 2.19335     \(U\) = [8.399, 8.399, 8.399] eV
4 1 -13.1706 0.7307 1.9686     \(E_{VAC}\) = -7.41 eV
4 2 -4.137 0.9902 0.94359      
As Z = 33 CerdaHuckelParameters.Arsenic_InAs_GW_Basis   \(N_V\) = 5.40319
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
4 0 -22.0247 0.54624 2.19335     \(U\) = [8.399, 8.399, 8.399] eV
4 1 -13.2078 0.7307 1.9686     \(E_{VAC}\) = -7.5043 eV
4 2 -4.6414 0.9902 0.94359      
Y Z = 39 CerdaHuckelParameters.Yttrium_fcc_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.45573 0.66414 1.62475     \(U\) = [4.21408, 4.21408, 6.529] eV
5 1 -5.03686 0.72293 1.30361     \(E_{VAC}\) = -6.0 eV
4 2 -8.01171 0.68038 1.58038      
Y Z = 39 CerdaHuckelParameters.Yttrium_hcp_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.47712 0.66414 1.62475     \(U\) = [4.18435, 4.18435, 6.529] eV
5 1 -5.08407 0.72293 1.30361     \(E_{VAC}\) = -6.0 eV
4 2 -7.99731 0.68038 1.58038      
Zr Z = 40 CerdaHuckelParameters.Zirconium_hcp_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.21277 0.66589 1.56164     \(U\) = [4.48138, 4.48138, 7.307] eV
5 1 -6.00133 0.53606 1.2688     \(E_{VAC}\) = -5.9781231 eV
4 2 -9.03884 0.61574 1.66473 0.64065 5.0542  
Zr Z = 40 CerdaHuckelParameters.Zirconium_fcc_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.08839 0.66589 1.56164     \(U\) = [4.32906, 4.32906, 7.307] eV
5 1 -5.73102 0.53606 1.2688     \(E_{VAC}\) = -5.9683992 eV
4 2 -8.94122 0.61574 1.66473 0.64065 5.0542  
Zr Z = 40 CerdaHuckelParameters.Zirconium_bcc_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -7.8852 0.66589 1.56164     \(U\) = [4.55723, 4.55723, 7.307] eV
5 1 -5.58256 0.53606 1.2688     \(E_{VAC}\) = -6.026187 eV
4 2 -8.74286 0.61574 1.66473 0.64065 5.0542  
Nb Z = 41 CerdaHuckelParameters.Niobium_bcc_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -7.83515 0.78125 1.66071     \(U\) = [4.34576, 4.34576, 6.92] eV
5 1 -5.03085 0.68753 1.27372     \(E_{VAC}\) = -5.79099796 eV
4 2 -9.3306 0.68669 1.85049      
Mo Z = 42 CerdaHuckelParameters.Molybdenum_bcc_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.36662 0.83018 1.72218     \(U\) = [4.26433, 4.26433, 7.689] eV
5 1 -5.39352 0.72696 1.3365     \(E_{VAC}\) = -5.194213 eV
4 2 -10.8671 0.67217 1.9978      
Tc Z = 43 CerdaHuckelParameters.Technetium_hcp_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.50569 0.77154 1.64956     \(U\) = [5.02966, 5.02966, 9.207] eV
5 1 -5.74739 0.63636 1.36162     \(E_{VAC}\) = -7.5148955 eV
4 2 -11.4215 0.45903 1.87926 0.66939 3.90392  
Tc Z = 43 CerdaHuckelParameters.Technetium_fcc_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.2267 0.77154 1.64956     \(U\) = [5.02277, 5.02277, 9.207] eV
5 1 -5.70711 0.63636 1.36162     \(E_{VAC}\) = -7.4558211 eV
4 2 -11.3582 0.45903 1.87926 0.66939 3.90392  
Ru Z = 44 CerdaHuckelParameters.Ruthenium_hcp_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -9.32602 0.60076 1.63558     \(U\) = [4.16207, 4.16207, 8.907] eV
5 1 -6.34065 0.58839 1.37066     \(E_{VAC}\) = -5.5914432 eV
4 2 -12.4218 0.27066 1.71196 0.80993 3.31356  
Ru Z = 44 CerdaHuckelParameters.Ruthenium_fcc_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -8.84268 0.60076 1.63558     \(U\) = [4.19692, 4.19692, 8.907] eV
5 1 -6.06874 0.58839 1.37066     \(E_{VAC}\) = -5.1774836 eV
4 2 -11.9364 0.27066 1.71196 0.80993 3.31356  
Rh Z = 45 CerdaHuckelParameters.Rhodium_fcc_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -9.22928 0.72992 1.86894     \(U\) = [4.56908, 4.56908, 9.455] eV
5 1 -5.15799 0.71084 1.40344     \(E_{VAC}\) = -4.9623528 eV
4 2 -12.433 0.41591 2.00068 0.70707 4.15195  
Pd Z = 46 CerdaHuckelParameters.Palladium_fcc_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -9.07916 0.63338 1.77352     \(U\) = [5.772, 5.772, 9.047] eV
5 1 -5.8727 0.64064 1.43651     \(E_{VAC}\) = -4.387488 eV
4 2 -12.3746 0.31704 1.9082 0.78406 3.88573  
Ag Z = 47 CerdaHuckelParameters.Silver_fcc_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -10.3592 0.61985 1.91661     \(U\) = [5.06366, 5.06366, 10.48] eV
5 1 -6.20001 0.66651 1.50982     \(E_{VAC}\) = -5.43566 eV
4 2 -14.5109 0.28692 2.01944 0.80921 4.14345  
Cd Z = 48 CerdaHuckelParameters.Cadmium_fcc_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -12.3344 0.60994 2.10439     \(U\) = [5.21713, 5.21713, 11.64] eV
5 1 -7.85805 0.5758 1.66558     \(E_{VAC}\) = -5.7843316 eV
4 2 -19.8661 0.93688 14.8833 0.32073 2.31681  
In Z = 49 CerdaHuckelParameters.Indium_fcc_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -13.9371 0.59101 2.11757     \(U\) = [5.83205, 5.83205, 5.83205] eV
5 1 -8.22964 0.71392 1.84269     \(E_{VAC}\) = -5.904437 eV
5 2 -3.54891 0.61732 1.02658      
In Z = 49 CerdaHuckelParameters.Indium_InP_GW_Basis   \(N_V\) = 2.55121
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -15.9796 0.59101 2.11757     \(U\) = [5.53, 5.53, 5.53] eV
5 1 -9.05671 0.71392 1.84269     \(E_{VAC}\) = -6.92207 eV
5 2 -3.77804 0.61732 1.02658      
In Z = 49 CerdaHuckelParameters.Indium_InAs_GW_Basis   \(N_V\) = 2.59681
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
5 0 -16.4496 0.59101 2.11757     \(U\) = [5.53, 5.53, 5.53] eV
5 1 -9.83157 0.71392 1.84269     \(E_{VAC}\) = -7.5043 eV
5 2 -3.6995 0.61732 1.02658      
W Z = 74 CerdaHuckelParameters.Tungsten_bcc_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
6 0 -10.5819 0.80244 2.30427     \(U\) = [4.69614, 4.69614, 8.228] eV
6 1 -5.53905 0.68049 1.72283     \(E_{VAC}\) = -5.6645015 eV
5 2 -10.7394 0.69067 2.3028      
Re Z = 75 CerdaHuckelParameters.Rhenium_hcp_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
6 0 -10.004 0.20733 1.6507 0.84382 2.6424 \(U\) = [4.80643, 4.80643, 8.704] eV
6 1 -5.98158 0.76128 1.58733     \(E_{VAC}\) = -5.453634 eV
5 2 -11.3579 0.65008 2.33586      
Ir Z = 77 CerdaHuckelParameters.Iridium_fcc_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
6 0 -12.1196 0.64865 2.32336     \(U\) = [4.88371, 4.88371, 9.555] eV
6 1 -6.44135 0.69422 1.80105     \(E_{VAC}\) = -4.2382022 eV
5 2 -13.1059 0.32075 2.16073 0.77521 4.01172  
Pt Z = 78 CerdaHuckelParameters.Platinum_fcc_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
6 0 -11.7091 0.65212 2.32872     \(U\) = [3.97472, 3.97472, 8.579] eV
6 1 -6.08105 0.7288 1.77159     \(E_{VAC}\) = -4.0783659 eV
5 2 -13.301 0.38501 2.30384 0.74491 4.63467  
Au Z = 79 CerdaHuckelParameters.Gold_fcc_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 2.3
6 0 -12.1342 0.60326 2.31605     \(U\) = [4.37908, 4.37908, 9.852] eV
6 1 -6.73967 0.62661 1.74458     \(E_{VAC}\) = -4.8533 eV
5 2 -14.0257 0.37598 2.32731 0.79437 5.44496  

Müller Hückel basis set parameters

The Müller Hückel basis set parameters. The unit of \(E^\rm{ion}\) is eV, while the units of \(w_i\) and \(\eta_i\) are Bohr\(^{-3/2}\) and Bohr\(^{-1}\), respectively.

H Z = 1 HoffmannHuckelParameters.Hydrogen_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
1 0 -13.6 1 1.3     \(U\) = [12.848] eV
              \(E_{VAC}\) = 0.0 eV
He Z = 2 HoffmannHuckelParameters.Helium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
1 0 -23.4 1 1.688     \(U\) = [9] eV
              \(E_{VAC}\) = 0.0 eV
Li Z = 3 HoffmannHuckelParameters.Lithium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -5.4 1 0.65     \(U\) = [3.469, 3.469] eV
2 1 -3.5 1 0.65     \(E_{VAC}\) = 0.0 eV
Be Z = 4 HoffmannHuckelParameters.Beryllium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -10 1 0.975     \(U\) = [5.935, 5.935] eV
2 1 -6 1 0.975     \(E_{VAC}\) = 0.0 eV
B Z = 5 HoffmannHuckelParameters.Boron_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -15.2 1 1.3     \(U\) = [8, 8] eV
2 1 -8.5 1 1.3     \(E_{VAC}\) = 0.0 eV
C Z = 6 HoffmannHuckelParameters.Carbon_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -21.4 1 1.625     \(U\) = [10.207, 10.207] eV
2 1 -11.4 1 1.625     \(E_{VAC}\) = 0.0 eV
N Z = 7 HoffmannHuckelParameters.Nitrogen_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -26 1 1.95     \(U\) = [11.052, 11.052] eV
2 1 -13.4 1 1.95     \(E_{VAC}\) = 0.0 eV
O Z = 8 HoffmannHuckelParameters.Oxygen_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -32.3 1 2.275     \(U\) = [13.625, 13.625] eV
2 1 -14.8 1 2.275     \(E_{VAC}\) = 0.0 eV
F Z = 9 HoffmannHuckelParameters.Fluorine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -40 1 2.425     \(U\) = [15.054, 15.054] eV
2 1 -18.1 1 2.425     \(E_{VAC}\) = 0.0 eV
Ne Z = 10 HoffmannHuckelParameters.Neon_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -43.2 1 2.879     \(U\) = [9, 9] eV
2 1 -20 1 2.879     \(E_{VAC}\) = 0.0 eV
Na Z = 11 HoffmannHuckelParameters.Sodium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -5.1 1 0.733     \(U\) = [2.982, 2.982] eV
3 1 -3 1 0.733     \(E_{VAC}\) = 0.0 eV
Mg Z = 12 HoffmannHuckelParameters.Magnesium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -9 1 1.1     \(U\) = [4.623, 4.623] eV
3 1 -4.5 1 1.1     \(E_{VAC}\) = 0.0 eV
Al Z = 13 HoffmannHuckelParameters.Aluminium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -12.3 1 1.167     \(U\) = [5.682, 5.682] eV
3 1 -6.5 1 1.167     \(E_{VAC}\) = 0.0 eV
Si Z = 14 HoffmannHuckelParameters.Silicon_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -17.3 1 1.383     \(U\) = [6.964, 6.964] eV
3 1 -9.2 1 1.383     \(E_{VAC}\) = 0.0 eV
P Z = 15 HoffmannHuckelParameters.Phosphorus_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -18.6 1 1.75     \(U\) = [9.878, 9.878] eV
3 1 -14 1 1.3     \(E_{VAC}\) = 0.0 eV
S Z = 16 HoffmannHuckelParameters.Sulfur_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -20 1 2.122     \(U\) = [9.205, 9.205] eV
3 1 -11 1 1.827     \(E_{VAC}\) = 0.0 eV
Cl Z = 17 HoffmannHuckelParameters.Chlorine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -26.3 1 2.183     \(U\) = [10.292, 10.292] eV
3 1 -14.2 1 1.733     \(E_{VAC}\) = 0.0 eV
K Z = 19 HoffmannHuckelParameters.Potassium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -4.34 1 0.874     \(U\) = [3.702, 3.702] eV
4 1 -2.73 1 0.874     \(E_{VAC}\) = 0.0 eV
Ca Z = 20 HoffmannHuckelParameters.Calcium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7 1 1.2     \(U\) = [9, 9] eV
4 1 -4 1 1.2     \(E_{VAC}\) = 0.0 eV
Sc Z = 21 HoffmannHuckelParameters.Scandium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -8.87 1 1.3     \(U\) = [9, 9, 9] eV
4 1 -2.75 1 1.3     \(E_{VAC}\) = 0.0 eV
3 2 -8.51 0.422783 4.35 0.72757 1.7  
Ti Z = 22 HoffmannHuckelParameters.Titanium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -8.97 1 1.075     \(U\) = [9, 9, 9] eV
4 1 -5.44 1 1.075     \(E_{VAC}\) = 0.0 eV
3 2 -10.81 0.420607 4.55 0.783913 1.4  
V Z = 23 HoffmannHuckelParameters.Vanadium_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -8.81 1 1.3     \(U\) = [9, 9, 9] eV
4 1 -5.52 1 1.3     \(E_{VAC}\) = 0.0 eV
3 2 -11 0.475509 4.75 0.705213 1.7  
Cr Z = 24 HoffmannHuckelParameters.Chromium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -8.66 1 1.7     \(U\) = [9, 9, 9] eV
4 1 -5.24 1 1.7     \(E_{VAC}\) = 0.0 eV
3 2 -11.22 0.505792 4.95 0.674723 1.8  
Mn Z = 25 HoffmannHuckelParameters.Manganese_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -9.75 1 0.97     \(U\) = [9, 9, 9] eV
4 1 -5.89 1 0.97     \(E_{VAC}\) = 0.0 eV
3 2 -11.67 0.513906 5.15 0.692909 1.7  
Fe Z = 26 HoffmannHuckelParameters.Iron_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -9.1 1 1.9     \(U\) = [9, 9, 9] eV
4 1 -5.32 1 1.9     \(E_{VAC}\) = 0.0 eV
3 2 -12.6 0.5505 5.35 0.626 2  
Co Z = 27 HoffmannHuckelParameters.Cobalt_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -9.21 1 2     \(U\) = [9, 9, 9] eV
4 1 -5.29 1 2     \(E_{VAC}\) = 0.0 eV
3 2 -13.18 0.567865 5.55 0.605856 2.1  
Ni Z = 28 HoffmannHuckelParameters.Nickel_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -10.95 1 2.1     \(U\) = [9, 9, 9] eV
4 1 -6.27 1 2.1     \(E_{VAC}\) = 0.0 eV
3 2 -14.2 0.549306 5.75 0.60817 2.3  
Cu Z = 29 HoffmannHuckelParameters.Copper_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -11.4 1 2.2     \(U\) = [9, 9, 9] eV
4 1 -6.06 1 2.2     \(E_{VAC}\) = 0.0 eV
3 2 -14 0.593322 5.95 0.574421 2.3  
Zn Z = 30 HoffmannHuckelParameters.Zinc_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -12.41 1 2.01     \(U\) = [9, 9] eV
4 1 -6.53 1 1.7     \(E_{VAC}\) = 0.0 eV
Ga Z = 31 HoffmannHuckelParameters.Gallium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -14.58 1 1.77     \(U\) = [5.936, 5.936] eV
4 1 -6.75 1 1.55     \(E_{VAC}\) = 0.0 eV
Ge Z = 32 HoffmannHuckelParameters.Germanium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -16 1 2.16     \(U\) = [6.608, 6.608] eV
4 1 -9 1 1.85     \(E_{VAC}\) = 0.0 eV
As Z = 33 HoffmannHuckelParameters.Arsenic_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -16.22 1 2.23     \(U\) = [8.399, 8.399] eV
4 1 -12.16 1 1.89     \(E_{VAC}\) = 0.0 eV
Se Z = 34 HoffmannHuckelParameters.Selenium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -20.5 1 2.44     \(U\) = [9.121, 9.121] eV
4 1 -14.4 1 2.07     \(E_{VAC}\) = 0.0 eV
Br Z = 35 HoffmannHuckelParameters.Bromine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -22.07 1 2.588     \(U\) = [8.823, 8.823] eV
4 1 -13.1 1 2.131     \(E_{VAC}\) = 0.0 eV
Rb Z = 37 HoffmannHuckelParameters.Rubidium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -4.18 1 0.997     \(U\) = [2.495, 2.495] eV
5 1 -2.6 1 0.997     \(E_{VAC}\) = 0.0 eV
Sr Z = 38 HoffmannHuckelParameters.Strontium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.62 1 1.214     \(U\) = [9, 9] eV
5 1 -3.92 1 1.214     \(E_{VAC}\) = 0.0 eV
Zr Z = 40 HoffmannHuckelParameters.Zirconium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -9.87 1 1.817     \(U\) = [9, 9, 9] eV
5 1 -6.76 1 1.776     \(E_{VAC}\) = 0.0 eV
4 2 -11.18 0.622416 3.835 0.578216 1.505  
Nb Z = 41 HoffmannHuckelParameters.Niobium_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -10.1 1 1.89     \(U\) = [9, 9, 9] eV
5 1 -6.86 1 1.85     \(E_{VAC}\) = 0.0 eV
4 2 -12.1 0.640101 4.08 0.551601 1.64  
Mo Z = 42 HoffmannHuckelParameters.Molybdenum_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -8.34 1 1.96     \(U\) = [9, 9, 9] eV
5 1 -5.24 1 1.9     \(E_{VAC}\) = 0.0 eV
4 2 -10.5 0.589879 4.54 0.589879 1.9  
Tc Z = 43 HoffmannHuckelParameters.Technetium_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -10.07 1 2.018     \(U\) = [9, 9, 9] eV
5 1 -5.4 1 1.984     \(E_{VAC}\) = 0.0 eV
4 2 -12.82 0.5715 4.9 0.6012 2.094  
Ru Z = 44 HoffmannHuckelParameters.Ruthenium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -10.4 1 2.08     \(U\) = [9, 9, 9] eV
5 1 -6.87 1 2.04     \(E_{VAC}\) = 0.0 eV
4 2 -14.9 0.534242 5.38 0.636789 2.3  
Rh Z = 45 HoffmannHuckelParameters.Rhodium_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -8.09 1 2.135     \(U\) = [9, 9, 9] eV
5 1 -4.57 1 2.1     \(E_{VAC}\) = 0.0 eV
4 2 -12.5 0.580698 4.29 0.568498 1.97  
Pd Z = 46 HoffmannHuckelParameters.Palladium_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -7.32 1 2.19     \(U\) = [9, 9, 9] eV
5 1 -3.75 1 2.152     \(E_{VAC}\) = 0.0 eV
4 2 -12.02 0.526436 5.983 0.637334 2.613  
Cd Z = 48 HoffmannHuckelParameters.Cadmium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -11.8 1 1.64     \(U\) = [9, 9] eV
5 1 -8.2 1 1.6     \(E_{VAC}\) = 0.0 eV
In Z = 49 HoffmannHuckelParameters.Indium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -12.6 1 1.903     \(U\) = [5.53, 5.53] eV
5 1 -6.19 1 1.677     \(E_{VAC}\) = 0.0 eV
Sn Z = 50 HoffmannHuckelParameters.Tin_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -16.16 1 2.12     \(U\) = [4.297, 4.297] eV
5 1 -8.32 1 1.82     \(E_{VAC}\) = 0.0 eV
Sb Z = 51 HoffmannHuckelParameters.Antimony_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -18.8 1 2.323     \(U\) = [7.657, 7.657] eV
5 1 -11.7 1 1.999     \(E_{VAC}\) = 0.0 eV
Te Z = 52 HoffmannHuckelParameters.Tellurium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -20.8 1 2.51     \(U\) = [8.985, 8.985] eV
5 1 -14.8 1 2.16     \(E_{VAC}\) = 0.0 eV
I Z = 53 HoffmannHuckelParameters.Iodine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -18 1 2.679     \(U\) = [9.448, 9.448] eV
5 1 -12.7 1 2.322     \(E_{VAC}\) = 0.0 eV
Cs Z = 55 HoffmannHuckelParameters.Caesium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -3.88 1 1.06     \(U\) = [9, 9] eV
6 1 -2.49 1 1.06     \(E_{VAC}\) = 0.0 eV
La Z = 57 HoffmannHuckelParameters.Lanthanum_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -7.67 1 2.14     \(U\) = [9, 9, 9] eV
6 1 -5.01 1 2.08     \(E_{VAC}\) = 0.0 eV
5 2 -8.21 0.776515 3.78 0.458609 1.381  
Ce Z = 58 HoffmannHuckelParameters.Cerium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.97 1 1.799     \(U\) = [9, 9, 9, 9] eV
6 1 -4.97 1 1.799     \(E_{VAC}\) = 0.0 eV
5 2 -6.43 1 2.747      
4 3 -11.28 1 3.907      
Sm Z = 62 HoffmannHuckelParameters.Samarium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.86 1 1.4     \(U\) = [9, 9, 9, 9] eV
6 1 -4.86 1 1.4     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.44 1 1.369     \(U\) = [9, 9, 9] eV
5 2 -6.06 0.718435 2.747 0.444722 1.267 \(E_{VAC}\) = 0.0 eV
4 3 -11.28 0.735406 6.907 0.459703 2.639  
Yb Z = 70 HoffmannHuckelParameters.Ytterbium_Basis   \(N_V\) = 16.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.35 1 1.54     \(U\) = [9, 9, 9, 9] eV
6 1 -5.35 1 1.54     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 17.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.05 1 1.666     \(U\) = [9, 9, 9, 9] eV
6 1 -6.05 1 1.666     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -10.1 1 2.28     \(U\) = [9, 9, 9] eV
6 1 -6.86 1 2.241     \(E_{VAC}\) = 0.0 eV
5 2 -12.1 0.610612 4.762 0.610612 1.938  
W Z = 74 HoffmannHuckelParameters.Tungsten_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -8.26 1 2.341     \(U\) = [9, 9, 9] eV
6 1 -5.17 1 2.309     \(E_{VAC}\) = 0.0 eV
5 2 -10.37 0.668535 4.982 0.542438 2.068  
Re Z = 75 HoffmannHuckelParameters.Rhenium_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -9.36 1 2.398     \(U\) = [9, 9, 9] eV
6 1 -5.96 1 2.372     \(E_{VAC}\) = 0.0 eV
5 2 -12.66 0.637752 5.343 0.565763 2.277  
Os Z = 76 HoffmannHuckelParameters.Osmium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -8.17 1 2.452     \(U\) = [9, 9, 9] eV
6 1 -4.81 1 2.429     \(E_{VAC}\) = 0.0 eV
5 2 -11.84 0.637195 5.571 0.559795 2.416  
Ir Z = 77 HoffmannHuckelParameters.Iridium_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -11.36 1 2.5     \(U\) = [9, 9, 9] eV
6 1 -4.5 1 2.2     \(E_{VAC}\) = 0.0 eV
5 2 -12.17 0.635059 5.796 0.555605 2.557  
Pt Z = 78 HoffmannHuckelParameters.Platinum_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -9.077 1 2.554     \(U\) = [8.604, 8.604, 8.604] eV
6 1 -5.475 1 2.554     \(E_{VAC}\) = 0.0 eV
5 2 -12.59 0.633378 6.013 0.551281 2.696  
Au Z = 79 HoffmannHuckelParameters.Gold_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -10.92 1 2.602     \(U\) = [8.604, 8.604, 8.604] eV
6 1 -5.55 1 2.584     \(E_{VAC}\) = 0.0 eV
5 2 -15.07 0.644177 6.163 0.535576 2.794  
Hg Z = 80 HoffmannHuckelParameters.Mercury_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -13.68 1 2.649     \(U\) = [9, 9, 9] eV
6 1 -8.47 1 2.631     \(E_{VAC}\) = 0.0 eV
5 2 -17.5 0.643776 6.436 0.521481 3.032  
Tl Z = 81 HoffmannHuckelParameters.Thallium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -11.6 1 2.3     \(U\) = [9, 9] eV
6 1 -5.8 1 1.6     \(E_{VAC}\) = 0.0 eV
Pb Z = 82 HoffmannHuckelParameters.Lead_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -15.7 1 2.35     \(U\) = [9, 9] eV
6 1 -8 1 2.06     \(E_{VAC}\) = 0.0 eV
Bi Z = 83 HoffmannHuckelParameters.Bismuth_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -15.19 1 2.56     \(U\) = [9, 9] eV
6 1 -7.79 1 2.072     \(E_{VAC}\) = 0.0 eV
Th Z = 90 HoffmannHuckelParameters.Thorium_Basis   \(N_V\) = 0.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 3 -9.64 0.768182 4.477 0.42669 1.837 \(U\) = [9, 9, 9, 9, 9] eV
7 0 -5.39 1 1.834     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 0.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.5 1 1.914     \(U\) = [9, 9, 9, 9] eV
7 1 -5.5 1 1.914     \(E_{VAC}\) = 0.0 eV
6 2 -9.19 0.760793 2.581 0.412596 1.207  
5 3 -10.62 0.784411 4.943 0.390806 2.106  

Cerda Hückel basis set parameters

The Cerda Hückel basis set parameters. The unit of \(E^\rm{ion}\) is eV, while the units of \(w_i\) and \(\eta_i\) are Bohr\(^{-3/2}\) and Bohr\(^{-1}\), respectively.

H Z = 1 MullerHuckelParameters.Hydrogen_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
1 0 -13.606 1 1     \(U\) = [12.848] eV
              \(E_{VAC}\) = 0.0 eV
He Z = 2 MullerHuckelParameters.Helium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
1 0 -24.979 1 1.618     \(U\) = [9] eV
              \(E_{VAC}\) = 0.0 eV
Li Z = 3 MullerHuckelParameters.Lithium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -5.342 1 0.645     \(U\) = [3.469, 3.469] eV
2 1 -3.499 1 0.524     \(E_{VAC}\) = 0.0 eV
Be Z = 4 MullerHuckelParameters.Beryllium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -8.416 1 0.944     \(U\) = [5.935, 5.935] eV
2 1 -5.632 1 0.875     \(E_{VAC}\) = 0.0 eV
B Z = 5 MullerHuckelParameters.Boron_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -13.462 1 1.265     \(U\) = [8, 8] eV
2 1 -8.432 1 1.134     \(E_{VAC}\) = 0.0 eV
C Z = 6 MullerHuckelParameters.Carbon_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -19.376 1 1.576     \(U\) = [10.207, 10.207] eV
2 1 -11.072 1 1.435     \(E_{VAC}\) = 0.0 eV
N Z = 7 MullerHuckelParameters.Nitrogen_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -26.223 1 1.885     \(U\) = [11.052, 11.052] eV
2 1 -13.841 1 1.728     \(E_{VAC}\) = 0.0 eV
O Z = 8 MullerHuckelParameters.Oxygen_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -34.024 1 2.192     \(U\) = [13.625, 13.625] eV
2 1 -16.768 1 2.018     \(E_{VAC}\) = 0.0 eV
F Z = 9 MullerHuckelParameters.Fluorine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -42.791 1 2.497     \(U\) = [15.054, 15.054] eV
2 1 -19.865 1 2.305     \(E_{VAC}\) = 0.0 eV
Ne Z = 10 MullerHuckelParameters.Neon_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
2 0 -52.529 1 2.802     \(U\) = [9, 9] eV
2 1 -23.141 1 2.59     \(E_{VAC}\) = 0.0 eV
Na Z = 11 MullerHuckelParameters.Sodium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -4.955 1 0.832     \(U\) = [2.982, 2.982] eV
3 1 -2.976 1 0.611     \(E_{VAC}\) = 0.0 eV
Mg Z = 12 MullerHuckelParameters.Magnesium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -6.886 1 1.076     \(U\) = [4.623, 4.623] eV
3 1 -4.169 1 0.862     \(E_{VAC}\) = 0.0 eV
Al Z = 13 MullerHuckelParameters.Aluminium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -10.706 1 1.347     \(U\) = [5.682, 5.682] eV
3 1 -5.713 1 1.019     \(E_{VAC}\) = 0.0 eV
Si Z = 14 MullerHuckelParameters.Silicon_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -14.792 1 1.588     \(U\) = [6.964, 6.964] eV
3 1 -7.585 1 1.256     \(E_{VAC}\) = 0.0 eV
P Z = 15 MullerHuckelParameters.Phosphorus_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -19.221 1 1.816     \(U\) = [9.878, 9.878] eV
3 1 -9.539 1 1.478     \(E_{VAC}\) = 0.0 eV
S Z = 16 MullerHuckelParameters.Sulfur_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -24.019 1 2.035     \(U\) = [9.205, 9.205] eV
3 1 -11.601 1 1.691     \(E_{VAC}\) = 0.0 eV
Cl Z = 17 MullerHuckelParameters.Chlorine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -29.196 1 2.25     \(U\) = [10.292, 10.292] eV
3 1 -13.78 1 1.9     \(E_{VAC}\) = 0.0 eV
Ar Z = 18 MullerHuckelParameters.Argon_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
3 0 -34.759 1 2.461     \(U\) = [9, 9] eV
3 1 -16.083 1 2.105     \(E_{VAC}\) = 0.0 eV
K Z = 19 MullerHuckelParameters.Potassium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -4.013 1 0.858     \(U\) = [3.702, 3.702, 3.702] eV
4 1 -2.599 1 0.671     \(E_{VAC}\) = 0.0 eV
3 2 -1.581 1 0.364      
Ca Z = 20 MullerHuckelParameters.Calcium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -5.321 1 1.067     \(U\) = [9, 9, 9] eV
4 1 -3.573 1 0.893     \(E_{VAC}\) = 0.0 eV
3 2 -3.337 1 1.906      
Sc Z = 21 MullerHuckelParameters.Scandium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -5.717 1 1.136     \(U\) = [9, 9, 9] eV
4 1 -3.739 1 0.951     \(E_{VAC}\) = 0.0 eV
3 2 -9.353 0.4599 3.807 0.701847 1.455  
Ti Z = 22 MullerHuckelParameters.Titanium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -6.039 1 1.195     \(U\) = [9, 9, 9] eV
4 1 -3.863 1 0.998     \(E_{VAC}\) = 0.0 eV
3 2 -11.043 0.468935 4.218 0.685904 1.664  
V Z = 23 MullerHuckelParameters.Vanadium_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -6.325 1 1.248     \(U\) = [9, 9, 9] eV
4 1 -3.963 1 1.041     \(E_{VAC}\) = 0.0 eV
3 2 -12.549 0.474002 4.6 0.677004 1.846  
Cr Z = 24 MullerHuckelParameters.Chromium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -6.583 1 1.296     \(U\) = [9, 9, 9] eV
4 1 -4.042 1 1.077     \(E_{VAC}\) = 0.0 eV
3 2 -13.909 0.474986 4.978 0.67298 2.022  
Mn Z = 25 MullerHuckelParameters.Manganese_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -6.84 1 1.344     \(U\) = [9, 9, 9] eV
4 1 -4.12 1 1.113     \(E_{VAC}\) = 0.0 eV
3 2 -15.27 0.480857 5.318 0.665802 2.176  
Fe Z = 26 MullerHuckelParameters.Iron_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7.079 1 1.388     \(U\) = [9, 9, 9] eV
4 1 -4.183 1 1.145     \(E_{VAC}\) = 0.0 eV
3 2 -16.541 0.484872 5.653 0.660825 2.325  
Co Z = 27 MullerHuckelParameters.Cobalt_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7.309 1 1.431     \(U\) = [9, 9, 9] eV
4 1 -4.237 1 1.174     \(E_{VAC}\) = 0.0 eV
3 2 -17.77 0.485886 5.996 0.658846 2.476  
Ni Z = 28 MullerHuckelParameters.Nickel_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7.532 1 1.473     \(U\) = [9, 9, 9] eV
4 1 -4.284 1 1.203     \(E_{VAC}\) = 0.0 eV
3 2 -18.969 0.486001 6.339 0.658001 2.625  
Cu Z = 29 MullerHuckelParameters.Copper_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7.755 1 1.515     \(U\) = [9, 9, 9] eV
4 1 -4.331 1 1.232     \(E_{VAC}\) = 0.0 eV
3 2 -20.188 0.486895 6.676 0.656859 2.768  
Zn Z = 30 MullerHuckelParameters.Zinc_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -7.96 1 1.553     \(U\) = [9, 9, 9] eV
4 1 -4.361 1 1.251     \(E_{VAC}\) = 0.0 eV
3 2 -21.294 0.48724 7.015 0.656323 2.911  
Ga Z = 31 MullerHuckelParameters.Gallium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -11.554 1 1.808     \(U\) = [5.936, 5.936] eV
4 1 -5.674 1 1.314     \(E_{VAC}\) = 0.0 eV
Ge Z = 32 MullerHuckelParameters.Germanium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -15.158 1 2.024     \(U\) = [6.608, 6.608] eV
4 1 -7.329 1 1.55     \(E_{VAC}\) = 0.0 eV
As Z = 33 MullerHuckelParameters.Arsenic_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -18.916 1 2.222     \(U\) = [8.399, 8.399] eV
4 1 -8.984 1 1.757     \(E_{VAC}\) = 0.0 eV
Se Z = 34 MullerHuckelParameters.Selenium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -22.862 1 2.409     \(U\) = [9.121, 9.121] eV
4 1 -10.681 1 1.949     \(E_{VAC}\) = 0.0 eV
Br Z = 35 MullerHuckelParameters.Bromine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -27.013 1 2.588     \(U\) = [8.823, 8.823] eV
4 1 -12.438 1 2.131     \(E_{VAC}\) = 0.0 eV
Kr Z = 36 MullerHuckelParameters.Krypton_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
4 0 -31.373 1 2.762     \(U\) = [9, 9] eV
4 1 -14.264 1 2.306     \(E_{VAC}\) = 0.0 eV
Rb Z = 37 MullerHuckelParameters.Rubidium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -3.752 1 0.977     \(U\) = [2.495, 2.495, 2.495] eV
5 1 -2.452 1 0.774     \(E_{VAC}\) = 0.0 eV
4 2 -1.636 1 0.523      
Sr Z = 38 MullerHuckelParameters.Strontium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -4.856 1 1.187     \(U\) = [9, 9, 9] eV
5 1 -3.299 1 1     \(E_{VAC}\) = 0.0 eV
4 2 -3.179 1 1.694      
Y Z = 39 MullerHuckelParameters.Yttrium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -5.337 1 1.279     \(U\) = [9, 9, 9] eV
5 1 -3.515 1 1.079     \(E_{VAC}\) = 0.0 eV
4 2 -6.799 0.601963 2.554 0.577964 1.068  
Zr Z = 40 MullerHuckelParameters.Zirconium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -5.735 1 1.36     \(U\) = [9, 9, 9] eV
5 1 -3.694 1 1.151     \(E_{VAC}\) = 0.0 eV
4 2 -8.461 0.650366 2.769 0.508286 1.224  
Nb Z = 41 MullerHuckelParameters.Niobium_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -5.923 1 1.403     \(U\) = [9, 9, 9] eV
5 1 -3.757 1 1.186     \(E_{VAC}\) = 0.0 eV
4 2 -10.001 0.685854 2.955 0.461902 1.333  
Mo Z = 42 MullerHuckelParameters.Molybdenum_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.112 1 1.446     \(U\) = [9, 9, 9] eV
5 1 -3.819 1 1.221     \(E_{VAC}\) = 0.0 eV
4 2 -11.541 0.71711 3.126 0.426065 1.408  
Tc Z = 43 MullerHuckelParameters.Technetium_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.3 1 1.49     \(U\) = [9, 9, 9] eV
5 1 -3.882 1 1.256     \(E_{VAC}\) = 0.0 eV
4 2 -13.08 0.742534 3.293 0.39875 1.468  
Ru Z = 44 MullerHuckelParameters.Ruthenium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.488 1 1.533     \(U\) = [9, 9, 9] eV
5 1 -3.945 1 1.291     \(E_{VAC}\) = 0.0 eV
4 2 -14.62 0.779822 3.429 0.367916 1.453  
Rh Z = 45 MullerHuckelParameters.Rhodium_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.677 1 1.576     \(U\) = [9, 9, 9] eV
5 1 -4.008 1 1.326     \(E_{VAC}\) = 0.0 eV
4 2 -16.16 0.80486 3.577 0.347939 1.452  
Pd Z = 46 MullerHuckelParameters.Palladium_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -6.865 1 1.619     \(U\) = [9, 9, 9] eV
5 1 -4.07 1 1.362     \(E_{VAC}\) = 0.0 eV
4 2 -17.7 0.814894 3.746 0.337956 1.501  
Ag Z = 47 MullerHuckelParameters.Silver_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -7.054 1 1.662     \(U\) = [9, 9, 9] eV
5 1 -4.133 1 1.397     \(E_{VAC}\) = 0.0 eV
4 2 -19.24 0.824441 3.912 0.328777 1.545  
Cd Z = 48 MullerHuckelParameters.Cadmium_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -7.242 1 1.706     \(U\) = [9, 9, 9] eV
5 1 -4.196 1 1.432     \(E_{VAC}\) = 0.0 eV
4 2 -20.78 0.823957 4.094 0.324983 1.64  
In Z = 49 MullerHuckelParameters.Indium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -10.141 1 1.934     \(U\) = [5.53, 5.53] eV
5 1 -5.368 1 1.456     \(E_{VAC}\) = 0.0 eV
Sn Z = 50 MullerHuckelParameters.Tin_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -13.043 1 2.129     \(U\) = [4.297, 4.297] eV
5 1 -6.764 1 1.674     \(E_{VAC}\) = 0.0 eV
Sb Z = 51 MullerHuckelParameters.Antimony_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -16.026 1 2.305     \(U\) = [7.657, 7.657] eV
5 1 -8.143 1 1.863     \(E_{VAC}\) = 0.0 eV
Te Z = 52 MullerHuckelParameters.Tellurium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -19.122 1 2.47     \(U\) = [8.985, 8.985] eV
5 1 -9.54 1 2.036     \(E_{VAC}\) = 0.0 eV
I Z = 53 MullerHuckelParameters.Iodine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -22.344 1 2.626     \(U\) = [9.448, 9.448] eV
5 1 -10.971 1 2.198     \(E_{VAC}\) = 0.0 eV
Xe Z = 54 MullerHuckelParameters.Xenon_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
5 0 -25.699 1 2.776     \(U\) = [9, 9] eV
5 1 -12.444 1 2.352     \(E_{VAC}\) = 0.0 eV
Cs Z = 55 MullerHuckelParameters.Caesium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -3.365 1 1.031     \(U\) = [9, 9, 9] eV
6 1 -2.286 1 0.845     \(E_{VAC}\) = 0.0 eV
5 2 -1.844 1 0.906      
Ba Z = 56 MullerHuckelParameters.Barium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.287 1 1.236     \(U\) = [9, 9, 9] eV
6 1 -3.063 1 1.071     \(E_{VAC}\) = 0.0 eV
5 2 -4.143 1 1.96      
La Z = 57 MullerHuckelParameters.Lanthanum_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.637 1 1.318     \(U\) = [9, 9, 9] eV
6 1 -3.233 1 1.142     \(E_{VAC}\) = 0.0 eV
5 2 -7.316 0.593989 3.153 0.611989 1.338  
Ce Z = 58 MullerHuckelParameters.Cerium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.697 1 1.335     \(U\) = [9, 9, 9, 9] eV
6 1 -3.261 1 1.157     \(E_{VAC}\) = 0.0 eV
5 2 -7.359 1 2.027      
4 3 -11.95 1 4.22      
Pr Z = 59 MullerHuckelParameters.Praseodymium_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.466 1 1.288     \(U\) = [9, 9, 9, 9] eV
6 1 -3.29 1 1.127     \(E_{VAC}\) = 0.0 eV
5 2 -7.376 1 2.055      
4 3 -12.94 1 4.415      
Nd Z = 60 MullerHuckelParameters.Neodymium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.518 1 1.303     \(U\) = [9, 9, 9, 9] eV
6 1 -3.318 1 1.187     \(E_{VAC}\) = 0.0 eV
5 2 -7.373 1 2.08      
4 3 -13.892 1 4.619      
Pm Z = 61 MullerHuckelParameters.Promethium_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.586 1 1.317     \(U\) = [9, 9, 9, 9] eV
6 1 -3.346 1 1.201     \(E_{VAC}\) = 0.0 eV
5 2 -7.353 1 2.103      
4 3 -14.901 1 4.81      
Sm Z = 62 MullerHuckelParameters.Samarium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.616 1 1.331     \(U\) = [9, 9, 9, 9] eV
6 1 -3.375 1 1.216     \(E_{VAC}\) = 0.0 eV
5 2 -7.32 1 2.122      
4 3 -15.719 1 4.991      
Eu Z = 63 MullerHuckelParameters.Europium_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.663 1 1.345     \(U\) = [9, 9, 9, 9] eV
6 1 -3.403 1 1.231     \(E_{VAC}\) = 0.0 eV
5 2 -7.276 1 2.14      
4 3 -16.451 1 5.165      
Gd Z = 64 MullerHuckelParameters.Gadolinium_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.033 1 1.427     \(U\) = [9, 9, 9, 9] eV
6 1 -3.431 1 1.246     \(E_{VAC}\) = 0.0 eV
5 2 -7.22 1 2.155      
4 3 -17.079 1 5.33      
Tb Z = 65 MullerHuckelParameters.Terbium_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.753 1 1.371     \(U\) = [9, 9, 9, 9] eV
6 1 -3.46 1 1.261     \(E_{VAC}\) = 0.0 eV
5 2 -7.156 1 2.169      
4 3 -17.707 1 5.495      
Dy Z = 66 MullerHuckelParameters.Dysprosium_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.797 1 1.383     \(U\) = [9, 9, 9, 9] eV
6 1 -3.488 1 1.276     \(E_{VAC}\) = 0.0 eV
5 2 -7.084 1 2.181      
4 3 -18.246 1 5.654      
Ho Z = 67 MullerHuckelParameters.Holmium_Basis   \(N_V\) = 13.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.84 1 1.396     \(U\) = [9, 9, 9, 9] eV
6 1 -3.516 1 1.291     \(E_{VAC}\) = 0.0 eV
5 2 -7.004 1 2.19      
4 3 -18.733 1 5.808      
Er Z = 68 MullerHuckelParameters.Erbium_Basis   \(N_V\) = 14.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.882 1 1.408     \(U\) = [9, 9, 9, 9] eV
6 1 -3.545 1 1.306     \(E_{VAC}\) = 0.0 eV
5 2 -6.917 1 2.199      
4 3 -19.174 1 5.96      
Tm Z = 69 MullerHuckelParameters.Thulium_Basis   \(N_V\) = 15.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.924 1 1.42     \(U\) = [9, 9, 9, 9] eV
6 1 -3.573 1 1.32     \(E_{VAC}\) = 0.0 eV
5 2 -6.824 1 2.205      
4 3 -19.571 1 6.109      
Yb Z = 70 MullerHuckelParameters.Ytterbium_Basis   \(N_V\) = 16.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -4.965 1 1.432     \(U\) = [9, 9, 9, 9] eV
6 1 -3.601 1 1.335     \(E_{VAC}\) = 0.0 eV
5 2 -6.726 1 2.21      
4 3 -19.929 1 6.256      
Lu Z = 71 MullerHuckelParameters.Lutetium_Basis   \(N_V\) = 17.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.411 1 1.526     \(U\) = [9, 9, 9, 9] eV
6 1 -3.63 1 1.35     \(E_{VAC}\) = 0.0 eV
5 2 -6.622 1 2.213      
4 3 -20.313 1 6.404      
Hf Z = 72 MullerHuckelParameters.Hafnium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.725 1 1.598     \(U\) = [9, 9, 9] eV
6 1 -3.658 1 1.365     \(E_{VAC}\) = 0.0 eV
5 2 -8.141 0.636594 3.337 0.545652 1.505  
Ta Z = 73 MullerHuckelParameters.Tantalum_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -5.979 1 1.658     \(U\) = [9, 9, 9] eV
6 1 -3.757 1 1.417     \(E_{VAC}\) = 0.0 eV
5 2 -9.569 0.673894 3.478 0.495922 1.606  
W Z = 74 MullerHuckelParameters.Tungsten_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.196 1 1.711     \(U\) = [9, 9, 9] eV
6 1 -3.836 1 1.463     \(E_{VAC}\) = 0.0 eV
5 2 -10.963 0.705262 3.609 0.456169 1.683  
Re Z = 75 MullerHuckelParameters.Rhenium_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.386 1 1.76     \(U\) = [9, 9, 9] eV
6 1 -3.902 1 1.503     \(E_{VAC}\) = 0.0 eV
5 2 -12.348 0.732016 3.734 0.424009 1.742  
Os Z = 76 MullerHuckelParameters.Osmium_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.556 1 1.804     \(U\) = [9, 9, 9] eV
6 1 -3.958 1 1.54     \(E_{VAC}\) = 0.0 eV
5 2 -13.737 0.757831 3.851 0.394912 1.782  
Ir Z = 77 MullerHuckelParameters.Iridium_Basis   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.71 1 1.845     \(U\) = [9, 9, 9] eV
6 1 -4.006 1 1.574     \(E_{VAC}\) = 0.0 eV
5 2 -15.136 0.779917 3.968 0.37096 1.813  
Pt Z = 78 MullerHuckelParameters.Platinum_Basis   \(N_V\) = 10.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -6.875 1 1.888     \(U\) = [8.604, 8.604, 8.604] eV
6 1 -4.034 1 1.593     \(E_{VAC}\) = 0.0 eV
5 2 -16.528 0.79785 4.084 0.351934 1.84  
Au Z = 79 MullerHuckelParameters.Gold_Basis   \(N_V\) = 11.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -7.037 1 1.931     \(U\) = [8.604, 8.604, 8.604] eV
6 1 -4.068 1 1.615     \(E_{VAC}\) = 0.0 eV
5 2 -17.922 0.813667 4.2 0.335863 1.861  
Hg Z = 80 MullerHuckelParameters.Mercury_Basis   \(N_V\) = 12.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -7.104 1 1.953     \(U\) = [9, 9, 9] eV
6 1 -4.117 1 1.66     \(E_{VAC}\) = 0.0 eV
5 2 -19.434 0.809955 4.353 0.331981 1.979  
Tl Z = 81 MullerHuckelParameters.Thallium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -9.827 1 2.191     \(U\) = [9, 9] eV
6 1 -5.235 1 1.656     \(E_{VAC}\) = 0.0 eV
Pb Z = 82 MullerHuckelParameters.Lead_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -12.486 1 2.386     \(U\) = [9, 9] eV
6 1 -6.527 1 1.88     \(E_{VAC}\) = 0.0 eV
Bi Z = 83 MullerHuckelParameters.Bismuth_Basis   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -15.189 1 2.56     \(U\) = [9, 9] eV
6 1 -7.788 1 2.072     \(E_{VAC}\) = 0.0 eV
Po Z = 84 MullerHuckelParameters.Polonium_Basis   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -17.965 1 2.72     \(U\) = [9, 9] eV
6 1 -9.053 1 2.245     \(E_{VAC}\) = 0.0 eV
At Z = 85 MullerHuckelParameters.Astatine_Basis   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -20.827 1 2.87     \(U\) = [9, 9] eV
6 1 -10.337 1 2.45     \(E_{VAC}\) = 0.0 eV
Rn Z = 86 MullerHuckelParameters.Radon_Basis   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
6 0 -23.783 1 3.014     \(U\) = [9, 9] eV
6 1 -11.647 1 2.556     \(E_{VAC}\) = 0.0 eV
Fr Z = 87 MullerHuckelParameters.Francium_Basis   \(N_V\) = 1.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -3.209 1 1.131     \(U\) = [9, 9, 9] eV
7 1 -2.205 1 0.939     \(E_{VAC}\) = 0.0 eV
6 2 -1.931 1 1.258      
Ra Z = 88 MullerHuckelParameters.Radium_Basis   \(N_V\) = 2.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -4.048 1 1.346     \(U\) = [9, 9, 9] eV
7 1 -2.934 1 1.177     \(E_{VAC}\) = 0.0 eV
6 2 -4.108 1 2.113      
Ac Z = 89 MullerHuckelParameters.Actinium_Basis   \(N_V\) = 3.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -4.381 1 1.433     \(U\) = [9, 9, 9] eV
7 1 -3.098 1 1.253     \(E_{VAC}\) = 0.0 eV
6 2 -6.843 1 2.12      
Th Z = 90 MullerHuckelParameters.Thorium_Basis   \(N_V\) = 4.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.31 1 1.742     \(U\) = [9, 9, 9, 9] eV
7 1 -3.345 1 1.256     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 5.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.41 1 1.699     \(U\) = [9, 9, 9, 9] eV
7 1 -3.375 1 1.286     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 6.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.51 1 1.728     \(U\) = [9, 9, 9, 9] eV
7 1 -3.406 1 1.315     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 7.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.61 1 1.756     \(U\) = [9, 9, 9, 9] eV
7 1 -3.436 1 1.345     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 8.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.71 1 1.681     \(U\) = [9, 9, 9, 9] eV
7 1 -3.467 1 1.375     \(E_{VAC}\) = 0.0 eV
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   \(N_V\) = 9.0
n l \(E_{ion}\) \(W_1\) \(\eta_1\) \(W_2\) \(\eta_2\) \(\beta\) = 1.75
7 0 -5.8 1 1.704     \(U\) = [9, 9, 9, 9] eV
7 1 -3.497 1 1.405     \(E_{VAC}\) = 0.0 eV
6 2 -5.01 0.596362 3.169 0.539327 1.719  
5 3 -12.75 0.496199 3.457 0.620249 6.392