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. Author manuscript; available in PMC: 2023 Feb 28.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 13;18(5):2975–2982. doi: 10.1021/acs.jctc.2c00142

Figure 6.

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.