Energy-consistent pseudopotentials for QMC calculations
M. Burkatzki, C. Filippi, M. Dolg, J. Chem. Phys. 126, 234105 (2007)


Through this interface, you can access the pseudopotentials and the accompanying basis sets presented in our publications:

M. Burkatzki, C. Filippi, M. Dolg
Energy-consistent pseudopotentials for QMC calculations,
J. Chem. Phys. 126, 234105 (2007)


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)

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 paper above.

To select a pseudopotential, you will be guided through a 3-step procedure. First, you select the element, then the basis and, finally, the format. Three formats are available for a Gaussian, a Gamess and a Molpro input. If you are not familiar with any of these formats, you can find additional information in the EPAPS material of our paper.

If you use these pseudopotentials, please cite us!

Impressum - Imprint