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By adding a non-linear core correction to the well established Dual SpaceGaussian type pseudopotentials for the chemical elements up to the thirdperiod, we construct improved pseudopotentials for the Perdew Burke Ernzerhof(PBE) functional and demonstrate that they exhibit excellent accuracy. Ourbenchmarks for the G2-1 test set show average atomization energy errors of onlyhalf a kcal/mol. The pseudopotentials also remain highly reliable for highpressure phases of crystalline solids. When supplemented by empiricaldispersion corrections the average error in the interaction energy betweenmolecules is also about half a kcal/mol. The accuracy that can be obtained bythese pseudopotentials in combination with a systematic basis set is wellsuperior to the accuracy that can be obtained by commonly used medium sizeGaussian basis sets in all-electron calculations.

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations