BFD-ECP

This repository contains BFD pseudopotentials and corresponding basis sets.

These pseudopotentials are scalar-relativistic energy-consistent Hartree-Fock pseudopotentials, which do not exhibit a singularity at the nucleus and are specifically constructed for the use in quantum Monte Carlo calculations - although they can of course be used for other approaches as well. Their performance is discussed in detail in the papers below.

If you use these pseudopotentials, please cite the references below. A bibtex file is provided in this repository.

References

1. M. Burkatzki, C. Filippi, M. Dolg Energy-consistent pseudopotentials for QMC calculations, J. Chem. Phys. 126, 234105 (2007) https://doi.org/10.1063/1.2741534

2. M. Burkatzki, C. Filippi, M. Dolg Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations, J. Chem. Phys. 129, 164115 (2008) https://doi.org/10.1063/1.2987872