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/si-d/” |
H, O, Si |
||
“dftb/hfo-1-1/” |
Hf, O |
||
“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/mio-1-1/” |
H, C, N, O, S, P |
||
“dftb/pbc-0-3/” |
Si, F, O, N, C, H | Fe - Fe |
||
“dftb/auorg-1-1/” |
mio |
Au - (H, C, N, O, S, Au) |
|
“dftb/borg-0-1/” |
mio |
B - (H, B) |
|
“dftb/chalc-0-1/” |
mio |
As - (S, H, As) |
|
“dftb/halorg-0-1/” |
mio |
F, Cl, Br, I, C, N, O, H, P, S |
|
“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/magsil-1-1/” |
matsci |
Mg - (Si, O, H, Mg) |
|
“dftb/miomod-hh-0-1/” |
mio |
H - H |
|
“dftb/miomod-nh-0-1/” |
mio |
N - H |
|
“dftb/siband-1-1/” |
Si, O, H |
||
“dftb/tiorg-0-1/” |
mio |
Ti - (C, H, N, O, S, Ti) |
|
“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/znorg-0-1/” |
mio |
Zn - (C, H, N, O, S, Zn) |
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 |
|
“hotbit/standard” |
H, C, O |
|
“hotbit/standard” |
C, Au |
|
“hotbit/standard” |
Na |
|
“hotbit/inofficial” |
Na, Cl |
|
“hotbit/inofficial” |
Mg |
|
“hotbit/CC_pi” |
C (\(\pi\)-model faked as H) |
Basis set name |
Elements |
Reference |
---|---|---|
NRLParameters.Si_sp |
Si |
Bernstein et al. [3] |
NRLParameters.Si_spd |
Si |
Bernstein et al. [3] |
NRLParameters.Au |
Au |
Kirchhoff et al. [4] |
NRLParameters.C |
C |
Papaconstantopoulos et al. [5] |
NRLParameters.Ge_sp |
Ge |
Bernstein et al. [6] |
NRLParameters.Ge_spd |
Ge |
Bernstein et al. [6] |
NRLParameters.Al |
Al |
Yang et al. [7] |
NRLParameters.SiC_sp |
Si, C |
Bernstein et al. [8] |
NRLParameters.SiC_spd |
Si, C |
Bernstein et al. [8] |
Basis set name |
Elements |
Reference |
---|---|---|
Bassani.AlP_Basis |
Al, P |
Janchu et al. [9] |
Bassani.InAs_Basis |
In, As |
Janchu et al. [9] |
Bassani.GaP_Basis |
Ga, P |
Janchu et al. [9] |
Bassani.GeH_Basis |
Ge, H |
Janchu et al. [9] |
Bassani.GaSbH_Basis |
Ga, Sb, H |
Janchu et al. [9] |
Bassani.InPH_Basis |
In, P, H |
Janchu et al. [9] |
Bassani.InSb_Basis |
In, Sb |
Janchu et al. [9] |
Bassani.AlPH_Basis |
Al, P, H |
Janchu et al. [9] |
Bassani.Ge_Basis |
Ge |
Janchu et al. [9] |
Bassani.AlAs_Basis |
Al, As |
Janchu et al. [9] |
Bassani.InP_Basis |
In, P |
Janchu et al. [9] |
Bassani.GaAsH_Basis |
Ga, As, H |
Janchu et al. [9] |
Bassani.SiH_Basis |
Si, H |
Janchu et al. [9] |
Bassani.CH_Basis |
C, H |
Janchu et al. [9] |
Bassani.AlAsH_Basis |
Al, As, H |
Janchu et al. [9] |
Bassani.AlSbH_Basis |
Al, Sb, H |
Janchu et al. [9] |
Bassani.GaPH_Basis |
Ga, P, H |
Janchu et al. [9] |
Bassani.InAsH_Basis |
In, As, H |
Janchu et al. [9] |
Bassani.AlSb_Basis |
Al, Sb |
Janchu et al. [9] |
Bassani.GaSb_Basis |
Ga, Sb |
Janchu et al. [9] |
Bassani.GaAs_Basis |
Ga, As |
Janchu et al. [9] |
Bassani.C_Basis |
C |
Janchu et al. [9] |
Bassani.InSbH_Basis |
In, Sb, H |
Janchu et al. [9] |
Bassani.Si_Basis |
Si |
Janchu et al. [9] |
Boykin.SiH_Basis |
Si, H |
|
Boykin.InAs_Basis |
In, As |
Boykin et al. [12] |
Boykin.Si_Basis |
Si |
Boykin et al. [10] |
Boykin.GaAs_Basis |
Ga, As |
Boykin et al. [12] |
Boykin.Ge_Basis |
Ge |
Boykin et al. [12] |
Hancock.C_basis |
C (\(\pi\)-model) |
Hancock et al. [13] |
Shinomiya.SiGe_Basis |
Si, Ge |
Shinomiya et al. [14] |
Smidstrup.ZnO_H |
Zn, O, H |
Smidstrup [15] |
Vogl.InAsH_Basis |
In, As, H |
Vogl et al. [16] |
Vogl.InAs_Basis |
In, As |
Vogl et al. [16] |
Vogl.GaP_Basis |
Ga, P |
Vogl et al. [16] |
Vogl.GeH_Basis |
Ge, H |
Vogl et al. [16] |
Vogl.GaSbH_Basis |
Ga, Sb, H |
Vogl et al. [16] |
Vogl.InPH_Basis |
In, P, H |
Vogl et al. [16] |
Vogl.AlP_Basis |
Al, P |
Vogl et al. [16] |
Vogl.InSb_Basis |
In, Sb |
Vogl et al. [16] |
Vogl.ZnSeH_Basis |
Zn, Se, H |
Vogl et al. [16] |
Vogl.AlPH_Basis |
Al, P, H |
Vogl et al. [16] |
Vogl.Ge_Basis |
Ge |
Vogl et al. [16] |
Vogl.AlAs_Basis |
Al, As |
Vogl et al. [16] |
Vogl.ZnTe_Basis |
Zn, Te |
Vogl et al. [16] |
Vogl.InP_Basis |
In, P |
Vogl et al. [16] |
Vogl.GaAsH_Basis |
Ga, As, H |
Vogl et al. [16] |
Vogl.SiH_Basis |
Si, H |
Vogl et al. [16] |
Vogl.CH_Basis |
C, H |
Vogl et al. [16] |
Vogl.AlAsH_Basis |
Al, As, H |
Vogl et al. [16] |
Vogl.ZnTeH_Basis |
Zn, Te, H |
Vogl et al. [16] |
Vogl.GaAs_Basis |
Ga, As |
Vogl et al. [16] |
Vogl.AlSbH_Basis |
Al, Sb, H |
Vogl et al. [16] |
Vogl.ZnSe_Basis |
Zn, Se |
Vogl et al. [16] |
Vogl.Sn_Basis |
Sn |
Vogl et al. [16] |
Vogl.GaPH_Basis |
Ga, P, H |
Vogl et al. [16] |
Vogl.SnH_Basis |
Sn, H |
Vogl et al. [16] |
Vogl.AlSb_Basis |
Al, Sb |
Vogl et al. [16] |
Vogl.GaSb_Basis |
Ga, Sb |
Vogl et al. [16] |
Vogl.C_Basis |
C |
Vogl et al. [16] |
Vogl.InSbH_Basis |
In, Sb, H |
Vogl et al. [16] |
Vogl.Si_Basis |
Si |
Vogl et al. [16] |
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
\(N_V\) = 5.172410000000001
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
\(N_V\) = 3.7153800000000006
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
\(N_V\) = 5.1868099999999995
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
\(N_V\) = 2.5968099999999996
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