. Author manuscript; available in PMC: 2022 Jun 23.

Published in final edited form as: J Chem Theory Comput. 2021 Jan 15;17(2):605–613. doi: 10.1021/acs.jctc.0c01078

Table 1.

Computed Absorption and Emission Wavelengths with Different CASPT2 Methods and Basis Sets

SS or MS	active space	IPEA	basis set	λ_abs, eV (nm)	λ_em, eV (nm)
SS	14,11	0	6–31G*	3.67 (338)	2.20 (564)
MS	14,11	0	6–31G*	3.71 (334)	2.34 (530)
SS	14,11	0.25	6–31G*	4.13 (300)	2.54 (488)
MS	14,11	0.25	6–31G*	4.16 (298)	2.67 (464)
SS	14,11	0	ANO-L-VDZP	3.50 (354)	2.06 (603)
MS	14,11	0	ANO-L-VDZP	3.57 (347)	2.29 (542)
SS	14,11	0.25	ANO-L-VDZP	4.00 (310)	2.43 (511)
MS	14,11	0.25	ANO-L-VDZP	4.05 (306)	2.62 (474)
SS	14,11	0	ANO-L-VTZP	3.42 (362)	2.01 (616)
MS	14,11	0	ANO-L-VTZP	3.49 (355)	2.27 (547)
SS	14,11	0.25	ANO-L-VTZP	3.94 (314)	2.40 (517)
MS	14,11	0.25	ANO-L-VTZP	3.99 (311)	2.60 (476)
SS	18,15	0	6–31G*	3.93 (316)	2.08 (595)
MS	18,15	0	6–31G*	3.36 (369)	2.08 (597)
SS	18,15	0.25	6–31G*	4.35 (285)	2.37 (524)
MS	18,15	0.25	6–31G*	3.87 (321)	2.36 (525)
SS	18,15	0	ANO-L-VDZP	3.74(331)^a	1.95(636)^a
MS	18,15	0	ANO-L-VDZP	3.12(398)^a	1.94(638)^a
SS	18,15	0.25	ANO-L-VDZP	4.21(295)^a	2.25(551)^a
MS	18,15	0.25	ANO-L-VDZP	3.68(337)^a	2.25(551)^a
MS	18,15	0.25	ANO-L-VTZP	3.62(342)^b	2.24(554)^b
Experiment				(∼360)^b	(∼490)^d

This calculation was performed with Cholesky decomposition to reduce computational cost.³⁰

This data is obtained using an extrapolation from the effect of triple-ζ relative to double-ζ for the 14,11 active space result.

Reference 4.

Reference 9.