Table 3. Performances of the G-Ext(6) Method Compared with the XLBO Algorithm with McWeeny Purification^a.

	OCP		DMABN		APPA		3HF
method	average	σ	average	σ	average	σ	average	σ
XLBO/MW	5.02	0.17	7.30	0.64	7.49	0.84	7.47	0.63
G-Ext(6)	3.58	0.79	4.23	0.50	4.39	0.57	6.81	0.78

^aAll the results were obtained using a 10^–7 convergence threshold for the RMS increment of the density matrix and are derived from a 1 ps long MD simulation, using a 0.5 fs time step. We report the average number of iterations required to converge the SCF, together with the associated standard deviation. Note that the first eight steps were discarded.