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The methodology for the calculation of charged defects using the CRYSTAL program is discussed. Two example calculations are used to illustrate the methodology: He + ions in a vacuum and two intrinsic charged defects, Cu vacancies and Ga substitution for Cu, in the chalcopyrite CuGaS2.doi:10.1088/1742-6596/242/1/012004 fatcat:zmv62mmkhnau3bycef3mr6mlsm