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On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal

Alessandro Genoni1

  • 1Université de Lorraine and CNRS, Laboratoire de Physique et Chimie Théoriques, 1 Boulevard Arago, Metz, F-57078, France.

Acta Crystallographica. Section A, Foundations and Advances
|July 5, 2022
PubMed

Keywords:
Lagrange multipliersX-ray constrained/restrained wavefunctionconstraintsquantum crystallographyrestraints

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