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.
He
Ne
Ar
Kr
Xe
La
Rn
Ac
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
- ccECP-soft from Benjamin Kincaid et al. specifically developed for plane wave calculations. J. Chem. Phys. 157, 174307 (2022)
- ccECPs from Guangming Wang et al. Journal of Chemical Physics 157 054101 (2022)
- ccECPs from Guangming Wang et al. Journal of Chemical Physics 151, 144110 (2019)
- ccECPs from Abdulgani Annaberdiyev et al. Journal of Chemical Physics 149, 134108 (2018)
- ccECPs from Chandler Bennett et al. Journal of Chemical Physics 149, 104108 (2018)
- ccECPs from Chandler Bennett et al. Journal of Chemical Physics 147, 224106 (2017)
- eCEPPs from Trail and Needs Journal of Chemical Physics 146, 204107 (2017)
- RRKJ and TM based potentials from Krogel et al. Physical Review B 93, 075143 (2016)
- CEPPs from Trail and Needs Journal of Chemical Physics 142, 064110 (2015)
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
- Additional elements will be prioritized and added based on requests. Create an issue if you need an element.
- As implementations of spin-orbit are made in many-body codes such as QMCPACK, appropriate formats will be determined and new potentials incorporating spin-orbit will be added.
News and Major Updates
- 2022-09-01 Added softer potentials designed for plane-wave calculations from J. Chem. Phys. 157, 174307 (2022)
- 2022-05-13 Added Gaussian format conversions of ccECPs and their basis sets courtesy addman2 on GitHub
- 2022-04-04 Added selected heavy elements spin-orbit ccECPs from G. Wang et al. (2022)
- 2019-07-19 Added 3rd-row main group and additional 1st-row ccECPs from G. Wang et al. (2019)
- 2018-11-01 Added Hydrogen ccECP from A. Annaberdiyev et al. (2018)
- 2018-10-15 Update 2nd row He-core ccECPs to be consistent with JCP (2018) potentials.
- 2018-05-21 Added ccECPs for 2nd and 3rd row from Abdulgani Annaberdiyev (2018) and Chandler Bennett (2018).
- 2018-04-12 Added Trail-Needs CEPP (2015) and eCEPP (2017) potentials, basis sets, and orbitals.
- 2018-02-22 Add RRKJ and TM potentials for 3d elements.
- 2018-02-20 Initial public version with ccECPs.