. 2023 May 22;19(20):6933–6991. doi: 10.1021/acs.jctc.3c00182

Table 3. Relative Timings (in s) for the Evaluation of All Molecular Gradients and NACs for Two Compounds: Dy–bbpenCl (64 Atoms) and Co(acac)₂ (35 Atoms)^a.

Basis Set	`MCLR` (step 1)	`MCLR` (step 2)	`ALASKA`	Total (original)	Total (two-step)	Speedup (%)
Dy-MB, 250 bf	604	163	2575	734712	633445	13.8
Dy-VDZP, 478 bf	5240	688	9405	3384522	2338250	30.9
Dy-VTZP, 850 bf	56691	4927	72861	29938122	18037329	39.8
Co-MB, 116 bf	17	8	242	14278	13800	3.3
Co-VDZP, 286 bf	263	34	1120	76274	63942	16.2
Co-VTZP, 601 bf	3751	236	6217	550590	361016	34.4

Dy–bbpenCl was computed with CAS(9,7), 21 roots S = 5/2 were optimized; Co(acac)₂ was computed with CAS(7,5), 10 roots S = 3/2 were considered. The MCLR and ALASKA columns refer to the calculation of a single gradient or NAC vector, while the “Total” columns refer to the total time for all N(N + 1)/2 of them (N = 21, 10). The expected saving is approximately N(N + 1)/2 times the “step 1” column.

Table 3. Relative Timings (in s) for the Evaluation of All Molecular Gradients and NACs for Two Compounds: Dy–bbpenCl (64 Atoms) and Co(acac)2 (35 Atoms)a.

Table 3. Relative Timings (in s) for the Evaluation of All Molecular Gradients and NACs for Two Compounds: Dy–bbpenCl (64 Atoms) and Co(acac)₂ (35 Atoms)^a.