. 2022 Aug 3;18(9):5246–5258. doi: 10.1021/acs.jctc.2c00164

Table 5. Timings in Seconds to Compute Four Core Excited States from the Oxygen Atom of Guanine at the CCSD, CC3, and MLCC3 Levels with Decreasing CNTO Thresholds^a.

	CCSD	MLCC3					CC3
		10^–2	10^–3	10^–4	10^–5	10^–6
τ	22.8	0.08	2.75	133.79	704.15	1783.39	4180.2
λ	44.2	0.13	5.68	270.98	1414.40	3408.42	8593.9
R	38.7	0.10	1.23	30.89	149.33	342.51	700.2
L	43.3	0.12	1.31	32.27	145.30	318.53	702.0
D^0–0	0.6	0.02	6.27	324.25	1658.26	4020.82	8765.3
D^m–0	0.3	0.01	3.57	164.82	735.92	1662.66	3033.6
D~^0–m	1.2	0.06	7.39	330.58	1546.95	3647.72	7224.9

Timings are given, averaged over the number of iterations when solving for τ, λ, R, and L. Additionally, timings to construct the ground state density, D^0–0, left transition density, D^m–0, and right transition density, D~^0–m, are reported. Note that the MLCC3 and CC3 timings only comprise the triples part.

Table 5. Timings in Seconds to Compute Four Core Excited States from the Oxygen Atom of Guanine at the CCSD, CC3, and MLCC3 Levels with Decreasing CNTO Thresholdsa.

Table 5. Timings in Seconds to Compute Four Core Excited States from the Oxygen Atom of Guanine at the CCSD, CC3, and MLCC3 Levels with Decreasing CNTO Thresholds^a.