ICECAP program

The cluster studied in this work is shown in Figure 1 with its neighbors in a unit cell based on yttrium ions. With this choice, the ions Cul, Cu2 and 04 each have all their nearest neighbors included into the cluster. We did not correct the influence of nearest point charges on the boundary ions 01, 02, and 03, by introducing pseudopotentials, as in the ICECAP program, see [38]. An account of such corrections complicates the calculation scheme used. The real influence of this effect will be checked in fiiture studies. The interionic distances were taken from Jorgensen et al. [50]. 

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