. 2022 Jul 20;18(8):4733–4744. doi: 10.1021/acs.jctc.2c00261

Table 4. Wall Times for the Edmiston–Ruedenberg Localization of the Occupied Orbitals of Gramicidin and Catenane Using the cc-pVDZ Basis and the Number of Macroiterations Needed to Reach Convergence (N_i^ER)^a.

			initial guess
system	τ	t_SCF	canonical	Cholesky	Foster–Boys
gramicidin	10^–2	2.65 h	2.49 h	1.47 h	37.00 min
catenane		21.95 min	6.29 min	3.72 min	3.35 min
gramicidin	10^–8	2.65 h	14.59 h	8.18 h	3.67 h
catenane		21.95 min	28.44 min	15.62 min	12.41 min

Different initial guesses for the orbitals are compared: canonical, Cholesky, and Foster–Boys orbitals. The wall times used to converge the SCF equations (t_SCF) are also given.

Table 4. Wall Times for the Edmiston–Ruedenberg Localization of the Occupied Orbitals of Gramicidin and Catenane Using the cc-pVDZ Basis and the Number of Macroiterations Needed to Reach Convergence (NiER)a.

Table 4. Wall Times for the Edmiston–Ruedenberg Localization of the Occupied Orbitals of Gramicidin and Catenane Using the cc-pVDZ Basis and the Number of Macroiterations Needed to Reach Convergence (N_i^ER)^a.