Figure 6.
Accuracy of the NOLMO-DC method at different buffer sizes (Rbf) tested on a 3-dimension water system with 104 water molecules at the HF/6-31+G(d,p) level. dE denotes the absolute energy difference between the DC or NOLMO-DC and the conventional one. The geometry of the water system is taken from the data bank of a crystal ice with a radius of 9.2 Å. The DC method with a buffer size of Rbf = 2.9 Å is not converged.