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Center for High Performance Computing, University of Utah, Salt Lake City, UT 84112, US.*M. B. Ferraro: marta@df.uba.ar**J. C. Facelli: facelli@chpc.utah.eduReceived: 9 April 2000 / Accepted: 10 October 2000 / Published: 13 October 2000Abstract: This paper presents a new method to calculate solid-state effects on NMR chemi-cal shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to ar-bitrarily select the point charges that are included in the calculations of the NMR chemicalshieldings to take into account intermolecular effects. By eliminating the arbitrary selectionof the point charges, the method provides a mechanism to systematically improve the simu-lation of intermolecular effects on chemical shielding calculations.This new method has been applied to the calculation of the

Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors