Atomic data

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

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 Self-consistent 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. Some parameter sets are extensions to a base set, given in the Requires column; the base set is loaded automatically.
Basis set directory Requires Elements Reference
“cp2k/scc/”   H, C, N, O, P, S, Zn cp2k.org
“cp2k/si-d/”   H, O, Si cp2k.org
“dftb/hfo-1-1/”   Hf, O Elstner et al. [EPJ+98]; Franke et al. [FHK+18]
“dftb/matsci-0-3/”   Al, O, H | Al, Si, O, H | Cu, Si, Al, Na, O, H | Ti, P, O, N, C, H | O, N, C, B, H | Al, O, C, H | Si, P, N, O, C, H dftb.org
“dftb/mio-1-1/”   H, C, N, O, S, P dftb.org
“dftb/pbc-0-3/”   Si, F, O, N, C, H | Fe - Fe dftb.org
“dftb/auorg-1-1/” mio Au - (H, C, N, O, S, Au) dftb.org
“dftb/borg-0-1/” mio B - (H, B) dftb.org
“dftb/chalc-0-1/” mio As - (S, H, As) dftb.org
“dftb/halorg-0-1/” mio F, Cl, Br, I, C, N, O, H, P, S dftb.org
“dftb/hyb-0-2/” mio Ag - (O, C, H, Ag) | Ga - (As, S, O, C, H, Ga) | Si - (Ag, Ga, As, S, Si) | As - (S, H, As) dftb.org
“dftb/magsil-1-1/” matsci Mg - (Si, O, H, Mg) dftb.org
“dftb/miomod-hh-0-1/” mio H - H dftb.org
“dftb/miomod-nh-0-1/” mio N - H dftb.org
“dftb/siband-1-1/”   Si, O, H dftb.org
“dftb/tiorg-0-1/” mio Ti - (C, H, N, O, S, Ti) dftb.org
“dftb/trans3d-0-1/” mio Sc - (H, C, N, O, Sc) | Ti - (H, C, N, O, Ti) | Fe - (H, C, N, O, Fe) | Co - (H, C, N, O, Co) | Ni - (H, C, N, O, Ni) dftb.org
“dftb/znorg-0-1/” mio Zn - (C, H, N, O, S, Zn) dftb.org

Important

The parameters in the dftb directory are distributed by the dftb.org consortium under the Creative Commons Attribution-ShareAlike 4.0 International License. The use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be cited in any publications arising from its use. The required references are specified in the links to the corresponding dftb.org page, for each of the parameter sets in the table above.


Table 41 Self-consistent 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
“hotbit/CC_pi” C (\(\pi\)-model faked as H) https://github.com/pekkosk/hotbit

Table 42 NRL style parameters for electronic structure and total energy calculations.
Basis set name Elements Reference
NRLParameters.Si_sp Si Bernstein et al. [BMP+00]
NRLParameters.Si_spd Si Bernstein et al. [BMP+00]
NRLParameters.Au Au Kirchhoff et al. [KMP+01]
NRLParameters.C C Papaconstantopoulos et al. [PMEP97]
NRLParameters.Ge_sp Ge Bernstein et al. [BMP02]
NRLParameters.Ge_spd Ge Bernstein et al. [BMP02]
NRLParameters.Al Al Yang et al. [YMP98]
NRLParameters.SiC_sp Si, C Bernstein et al. [BGPM05]
NRLParameters.SiC_spd Si, C Bernstein et al. [BGPM05]

Table 43 Non-self-consistent Slater–Koster parameters for electronic structure calculations.
Basis set name 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.GeH_Basis Ge, H Janchu et al. [JSBB98]
Bassani.GaSbH_Basis Ga, Sb, H Janchu et al. [JSBB98]
Bassani.InPH_Basis In, P, H Janchu et al. [JSBB98]
Bassani.InSb_Basis In, Sb Janchu et al. [JSBB98]
Bassani.AlPH_Basis Al, P, H Janchu et al. [JSBB98]
Bassani.Ge_Basis Ge Janchu et al. [JSBB98]
Bassani.AlAs_Basis Al, As Janchu et al. [JSBB98]
Bassani.InP_Basis In, P Janchu et al. [JSBB98]
Bassani.GaAsH_Basis Ga, As, H Janchu et al. [JSBB98]
Bassani.SiH_Basis Si, H Janchu et al. [JSBB98]
Bassani.CH_Basis C, H Janchu et al. [JSBB98]
Bassani.AlAsH_Basis Al, As, H Janchu et al. [JSBB98]
Bassani.AlSbH_Basis Al, Sb, H Janchu et al. [JSBB98]
Bassani.GaPH_Basis Ga, P, H Janchu et al. [JSBB98]
Bassani.InAsH_Basis In, As, H Janchu et al. [JSBB98]
Bassani.AlSb_Basis Al, Sb Janchu et al. [JSBB98]
Bassani.GaSb_Basis Ga, Sb Janchu et al. [JSBB98]
Bassani.GaAs_Basis Ga, As Janchu et al. [JSBB98]
Bassani.C_Basis C Janchu et al. [JSBB98]
Bassani.InSbH_Basis In, Sb, H Janchu et al. [JSBB98]
Bassani.Si_Basis Si Janchu et al. [JSBB98]
Boykin.SiH_Basis Si, H Boykin et al. [BKO04], Zheng et al. [ZRL+05]
Boykin.InAs_Basis In, As Boykin et al. [BKBO02]
Boykin.Si_Basis Si Boykin et al. [BKO04]
Boykin.GaAs_Basis Ga, As Boykin et al. [BKBO02]
Boykin.Ge_Basis Ge Boykin et al. [BKBO02]
Hancock.C_basis C (\(\pi\)-model) Hancock et al. [HSU+08]
Shinomiya.SiGe_Basis Si, Ge Shinomiya et al. [BKBO01]
Smidstrup.ZnO_H Zn, O, H Smidstrup [Smi05]
Vogl.InAsH_Basis In, As, H Vogl et al. [VHD83]
Vogl.InAs_Basis In, As Vogl et al. [VHD83]
Vogl.GaP_Basis Ga, P Vogl et al. [VHD83]
Vogl.GeH_Basis Ge, H Vogl et al. [VHD83]
Vogl.GaSbH_Basis Ga, Sb, H Vogl et al. [VHD83]
Vogl.InPH_Basis In, P, H Vogl et al. [VHD83]
Vogl.AlP_Basis Al, P Vogl et al. [VHD83]
Vogl.InSb_Basis In, Sb Vogl et al. [VHD83]
Vogl.ZnSeH_Basis Zn, Se, H Vogl et al. [VHD83]
Vogl.AlPH_Basis Al, P, H Vogl et al. [VHD83]
Vogl.Ge_Basis Ge Vogl et al. [VHD83]
Vogl.AlAs_Basis Al, As Vogl et al. [VHD83]
Vogl.ZnTe_Basis Zn, Te Vogl et al. [VHD83]
Vogl.InP_Basis In, P Vogl et al. [VHD83]
Vogl.GaAsH_Basis Ga, As, H Vogl et al. [VHD83]
Vogl.SiH_Basis Si, H Vogl et al. [VHD83]
Vogl.CH_Basis C, H Vogl et al. [VHD83]
Vogl.AlAsH_Basis Al, As, H Vogl et al. [VHD83]
Vogl.ZnTeH_Basis Zn, Te, H Vogl et al. [VHD83]
Vogl.GaAs_Basis Ga, As Vogl et al. [VHD83]
Vogl.AlSbH_Basis Al, Sb, H Vogl et al. [VHD83]
Vogl.ZnSe_Basis Zn, Se Vogl et al. [VHD83]
Vogl.Sn_Basis Sn Vogl et al. [VHD83]
Vogl.GaPH_Basis Ga, P, H Vogl et al. [VHD83]
Vogl.SnH_Basis Sn, H Vogl et al. [VHD83]
Vogl.AlSb_Basis Al, Sb Vogl et al. [VHD83]
Vogl.GaSb_Basis Ga, Sb Vogl et al. [VHD83]
Vogl.C_Basis C Vogl et al. [VHD83]
Vogl.InSbH_Basis In, Sb, H Vogl et al. [VHD83]
Vogl.Si_Basis Si Vogl et al. [VHD83]

[BGPM05](1, 2) N. Bernstein, H. J. Gotsis, D. A. Papaconstantopoulos, and M. J. Mehl. Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide. Phys. Rev. B, 71:075203, Feb 2005. doi:10.1103/PhysRevB.71.075203.
[BMP02](1, 2) N. Bernstein, M. J. Mehl, and D. A. Papaconstantopoulos. Nonorthogonal tight-binding model for germanium. Phys. Rev. B, 66:075212, Aug 2002. doi:10.1103/PhysRevB.66.075212.
[BMP+00](1, 2) N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos, N. I. Papanicolaou, Martin Z. Bazant, and Efthimios Kaxiras. Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model. Phys. Rev. B, 62:4477–4487, Aug 2000. doi:10.1103/PhysRevB.62.4477.
[BKO04](1, 2) T. B. Boykin, G. Klimeck, and F. Oyafuso. Valence band effective-mass expressions in the sp3d5s* empirical tight-binding model applied to a si and ge parametrization. Phys. Rev. B, 69:115201, 2004. doi:10.1103/PhysRevB.69.115201.
[BKBO01]Timothy B. Boykin, Gerhard Klimeck, R. Chris Bowen, and Fabiano Oyafuso. Nonorthogonal tight-binding molecular dynamics for si(1-x)ge(x) alloys. Mem. Fac. Engrg. Okayama Uni., 35:63–75, 2001. URL: http://ousar.lib.okayama-u.ac.jp/15358.
[BKBO02](1, 2, 3) Timothy B. Boykin, Gerhard Klimeck, R. Chris Bowen, and Fabiano Oyafuso. Diagonal parameter shifts due to nearest-neighbor displacements in empirical tight-binding theory. Phys. Rev. B, 66:125207, Sep 2002. doi:10.1103/PhysRevB.66.125207.
[EPJ+98]M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B, 58:7260–7268, Sep 1998. doi:10.1103/PhysRevB.58.7260.
[FHK+18]Dennis Franke, Christian Hettich, Thomas Köhler, Marcus Turowski, Henrik Ehlers, Detlev Ristau, and Thomas Frauenheim. Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures. Phys. Rev. B, 98:075207, Aug 2018. URL: https://link.aps.org/doi/10.1103/PhysRevB.98.075207, doi:10.1103/PhysRevB.98.075207.
[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, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24) 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.
[KMP+01]F. Kirchhoff, M. J. Mehl, N. I. Papanicolaou, D. A. Papaconstantopoulos, and F. S. Khan. Dynamical properties of au from tight-binding molecular-dynamics simulations. Phys. Rev. B, 63:195101, Apr 2001. doi:10.1103/PhysRevB.63.195101.
[PMEP97]D. A. Papaconstantopoulos, M. J. Mehl, S. C. Erwin, and M. R. Pederson. Tight-binding hamiltonians for carbon and silicon. MRS Proc., 491:221, 1997. doi:10.1557/PROC-491-221.
[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, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30) 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.
[YMP98]Sang H. Yang, Michael J. Mehl, and D. A. Papaconstantopoulos. Application of a tight-binding total-energy method for al, ga, and in. Phys. Rev. B, 57:R2013–R2016, Jan 1998. doi:10.1103/PhysRevB.57.R2013.
[ZRL+05]Y. Zheng, C. Rivas, R. Lake, K. Alam, T. B. Boykin, and G. Klimeck. Electronic properties of silicon nanowires. IEEE Transactions on Electron Devices, 52(6):1097–1103, 2005. doi:10.1109/TED.2005.848077.

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   \(N_V\) = 3.0000000000000004
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