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The first application of the projector augmented wave method to calculate electric-field gradients is presented. The projector augmented wave method is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters. Electric-field gradients have been evaluated for a variety of molecules and crystals containing main-group and transition-metal elements. Our results compare well with experiment and previous calculations based on the linear augmented plane-wave method.
Petrilli et al. (Mon,) studied this question.
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