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We report a systematic analysis of the performance of a widely used set ofDirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. Westudy each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80),with the exception of the 4f elements (57 <= Z <= 70). We demonstrate thatghost states are a potentially serious problem when plane-wave basis sets areused in density functional theory (DFT) orbital-generation calculations, butthat this problem can be almost entirely eliminated by choosing the s channelto be local in the DFT calculation; the d channel can then be chosen to belocal in subsequent QMC calculations, which generally leads to more accurateresults. We investigate the achievable energy variance per electron withdifferent levels of trial wave function and we determine appropriate plane-wavecutoff energies for DFT calculations for each pseudopotential. We demonstratethat the so-called "T-move" scheme in diffusion Monte Carlo is essential formany elements. We investigate the optimal choice of spherical integration rulefor pseudopotential projectors in QMC calculations. The information reportedhere will prove crucial in the planning and execution of QMC projects involvingbeyond-first-row elements.

Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets