Pseudopotential Library

A community website for pseudopotentials/effective core potentials developed for high accuracy correlated many-body methods such as quantum Monte Carlo and quantum chemistry.

H
 
He
Li
Be
 
B
C
N
O
F
Ne
Na
Mg
 
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I
Xe
Cs
Ba
La
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Fr
Ra
Ac
Rf
Db
Sg
Bh
Hs
Mt
Ds
Rg
Cn
Nh
Fl
Mc
Lv
Ts
Og

 

 
Ce
Pr
Nd
Pm
Sm
Eu
Gd
Tb
Dy
Ho
Er
Tm
Yb
Lu
 
Th
Pa
U
Np
Pu
Am
Cm
Bk
Cf
Es
Fm
Md
No
Lr

Click an element above to view available recipes.

Available ECPs and pseudopotentials

Help and feedback

Create an issue on the GitHub site or contact the developers of the potential you are interested in.

Contributing

Contributions of potentials developed for high-accuracy many-body and quantum chemical techniques are welcomed. We will give full attribution and links to published papers, relevant source codes, more extensive datasets etc. If you have a dataset, please create a pull request on the GitHub site from a forked and branched copy of the repo. Create an issue for help with this or to discuss a contribution.

Roadmap

News and Major Updates