E1. When generating a trial wave function, do I have to use the same pseudopotentials that I am going to use in the QMC calculations?

In general, yes. Although there may be cases where using different pseudopotentials may be of little importance, this is not true in most situations. CASINO requires the pseudopotential on a grid, and quantum chemistry codes tend to require them expanded in Gaussians. The online library has the pseudopotentials in both formats (with the latter done specifically for GAUSSIAN, CRYSTAL and GAMESS). There are also some notes supplied below the table which you should read.

Have a look in the CASINO/utils/pseudo_converters directory for utilities that convert pseudopotentials formatted for other non-Gaussian codes into the correct format for CASINO. Utilities are currently available for ABINIT, CHAMP, CASTEP, PWSCF, and GP.

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Category: E: QMC questions

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