PSlibrary

Ready-to-use pseudopotentials fromPSlibrary(recommended). For other ready-to-use tables, follow the links of the menu at the left. For more info, seehere.

Please cite the pseudopotentials used and give proper credit to their authors (seethis pagefor a rather complete list of acknowledgments).

1
H		 2
He
3
Li		 4
Be		 5
B		 6
C		 7
N		 8
O		 9
F		 10
Ne
11
Na		 12
Mg		 13
Al		 14
Si		 15
P		 16
S		 17
Cl		 18
Ar
19
K		 20
Ca		 21
Sc		 22
Ti		 23
V		 24
Cr		 25
Mn		 26
Fe		 27
Co		 28
Ni		 29
Cu		 30
Zn		 31
Ga		 32
Ge		 33
As		 34
Se		 35
Br		 36
Kr
37
Rb		 38
Sr		 39
Y		 40
Zr		 41
Nb		 42
Mo		 43
Tc		 44
Ru		 45
Rh		 46
Pd		 47
Ag		 48
Cd		 49
In		 50
Sn		 51
Sb		 52
Te		 53
I		 54
Xe
55
Cs		 56
Ba		 57-70
*		 71
Lu		 72
Hf		 73
Ta		 74
W		 75
Re		 76
操作系统		 77
Ir		 78
Pt		 79
Au		 80
Hg		 81
Tl		 82
Pb		 83
Bi		 84
Po		 85
At		 86
Rn
87
Fr		 88
Ra		 89-102
**		 103
Lr		 104
Rf		 105
Db		 106
Sg		 107
Bh		 108
Hs		 109
Mt
*
Lanthanoids		 57
La		 58
Ce		 59
Pr		 60
Nd		 61
Pm		 62
Sm		 63
Eu		 64
Gd		 65
Tb		 66
Dy		 67
Ho		 68
Er		 69
Tm		 70
Yb
**
Actinoids		 89
Ac		 90
Th		 91
巴勒斯坦权力机构		 92
U		 93
Np		 94
Pu		 95
Am		 96
Cm		 97
Bk		 98
Cf		 99
Es		 100
Fm		 101
Md		 102
No

Elements for which at least a pseudopotential is available will appear in red in the periodic table. Click on the element entry and follow the link to access the pseudopotentials and a minimal description of their characteristics.

Important Note: although most of these pseudopotentials were published or used with satisfactory results in published work, we cannot give any warranty whatsoever that they fit your actual needs.

(last updated September 30, 2020)