Atomic data¶
This appendix collects atomic data for elements and parameters for built-in basis sets in QuantumATK.
Element 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¶
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.
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 |
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] |
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