Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions

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Paul Niklas Ruth1, Regine Herbst-Irmer1, Dietmar Stalke1

  • 1Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Tammannstraße 4, Göttingen, Lower Saxony 37077, Germany.

Iucrj
|April 4, 2022
PubMed

Keywords:
Hirshfeld atom refinementaspherical atomic form factorshydrogen positionsperiodic calculationsprojector augmented waves

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