A community website for pseudopotentials/effective core potentials developed for high accuracy correlated many-body methods such as quantum Monte Carlo and quantum chemistry.
Click an element above to view available recipes.
Available ECPs and pseudopotentials
- ccECPs from Abdulgani Annaberdiyev et al. arXiv:1805.06436 (2018)
- ccECPs from Chandler Bennett et al. arXiv:1805.00607 (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.
Thanks for contributing! Please create a pull request on the GitHub site from a forked and branched copy of the repo. Please include details of the published papers or preprints where the potentials will be fully described. Create an issue for help with this or to discuss a contribution.
- 2018-07 Standardize naming of basis sets for different codes.
- 2018-08 Standardize available formats. Convert or create new formats where missing, e.g. GAMESS, Molpro, or UPF format with projectors for Quantum Espresso.
News and Major Updates
- 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.