CASINO pseudopotential library

The pseudopotentials fitted to Gaussians are meant for use in quantum chemistry codes, which are often used to generate orbitals for QMC trial wave functions. The tabulated pseudopotentials can be used in other codes, such as plane-wave DFT codes. CASINO uses tabulated pseudopotentials, and the periodic table provides input files in the correct format. Note that the tabulated pseudopotentials are those which were generated on radial grids which have not been fitted to Gaussians. We recommend that these tabulated pseudopotentials be used in QMC calculations even when the orbitals were generated using the (very similar, but not exactly the same) pseudopotentials fitted to Gaussians. The reasons for this are:
(1) The tabulated pseudopotentials reproduce the orbitals and eigenvalues they were calculated from slightly more accurately than the Gaussian fits.
(2) The tabulated pseudopotentials have smaller localisation radii (the radius outside of which the components of a pseudopotential differ by less than some tolerance). The cost of evaluating the non-local energy in QMC calculations is lower if the localisation radius is smaller.

The orbitals from Hartree-Fock calculations using the tabulated pseudopotentials are also given. These are in the correct format for CASINO, and are given for a number of configurations, including the ground state.

Look in the utils/pseudo_converters directory in the CASINO distribution for utilities that convert pseudopotentials formatted for other codes into the correct format for CASINO. Utilities are currently available for ABINIT, CASTEP, PWSCF, and GP.