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A simple algorithm and a computational program to numerically compute theelectric field gradient and the concomitant quadrupolar nuclear splitting isdeveloped for an arbitrary ionic crystal. The calculations are performed usinga point charge model. The program provides three different ways for the datainput: by Bravais lattices, by lattice parameters, or by introducing anyspatial structure. The program calculates the components of the electric fieldgradient, the asymmetry parameter and the quadrupolar splitting for a givennumber of nearest neighbors with respect to the nuclear charge as origin. Inaddition, the program allows the use of different Sternheimer antishieldingfactors.

Algorithm to compute the electric field gradient tensor in ionic crystals