5. Deviations (in eV) of Excitation Energies from the IV–VIII Components of Selected Organic Molecules Computed by AC0, NEVPTS (PTS) Relative to NEVPT2 Results.

molecule	state	V it,ju	V ta,ub	V it,uv	V it,uv	V tu,va	V tu,va	VAC0 ia,tu +VAC0 it,ua	VPTS ia,tu + V it,ua	AC0	PTS
octatetraene CAS(8,8)	21 A g	0.01	0.04	0.00	0.00	0.03	0.10	0.11	0.15	0.19	0.30
	31 A g	0.01	0.06	0.00	0.00	0.16	0.16	0.17	0.11	0.40	0.33
	41 A g	0.01	0.06	0.00	0.00	0.10	0.16	0.19	0.15	0.36	0.39
	11 B u	0.01	0.05	0.00	0.00	0.07	0.31	0.14	–0.01	0.27	0.36
	21 B u	0.00	–0.01	0.00	0.00	0.39	–0.61	1.02	–0.13	1.40	–0.75
	31 B u	0.01	0.06	0.00	0.00	0.15	0.34	0.23	0.01	0.46	0.42
	13 A g	0.01	0.04	0.00	0.00	0.02	0.02	0.04	0.00	0.12	0.07
	13 B u	0.01	0.03	0.00	0.00	0.02	0.01	0.02	0.00	0.08	0.05
benzene CAS(6,6)	11 E 2g	0.01	0.04	0.00	0.00	0.02	0.02	0.16	0.05	0.23	0.13
	11 B 1u	0.00	–0.04	0.00	0.00	0.18	–0.03	0.95	–0.11	1.09	–0.17
	11 B 2u	0.01	0.03	0.00	0.00	0.02	0.57	0.12	0.01	0.17	0.62
	11 E 1u	0.00	0.00	0.00	0.00	0.45	–0.63	1.69	–0.10	2.15	–0.72
	13 E 2g	0.01	0.05	0.00	0.00	0.00	0.02	0.08	0.05	0.15	0.13
	13 B 1u	0.01	0.04	0.00	0.00	–0.02	0.11	0.01	0.03	0.03	0.18
	13 B 2u	0.01	0.04	0.00	0.00	0.05	–0.07	0.16	0.02	0.26	–0.01
	13 E 1u	0.01	0.03	0.00	0.00	0.03	0.02	0.13	0.00	0.20	0.07
furan CAS(6,5)	21 A 1	0.01	0.04	0.00	0.00	0.07	0.59	0.34	0.74	0.46	1.38
	31 A 1	0.00	0.03	0.00	0.00	0.49	0.09	2.02	1.44	2.53	1.56
	11 B 2	0.00	–0.02	0.00	0.00	0.30	–0.69	1.03	–0.99	1.30	–1.70
	13 A 1	0.01	0.04	0.00	0.00	–0.01	0.01	0.06	0.03	0.09	0.08
	13 B 2	0.00	0.02	0.00	0.00	–0.03	0.01	–0.03	0.03	–0.03	0.07
pyrrole CAS(6,5)	21 A 1	0.00	0.04	0.00	0.00	0.10	0.31	0.33	0.57	0.48	0.93
	31 A 1	0.00	0.03	0.00	0.00	0.47	–0.10	1.60	0.95	2.10	0.89
	11 B 2	0.00	–0.01	0.00	0.00	0.17	–0.43	0.63	–0.63	0.79	–1.07
	13 A 1	0.01	0.03	0.00	0.00	–0.01	0.00	0.08	0.02	0.11	0.06
	13 B 2	0.00	0.02	0.00	0.00	–0.05	0.00	–0.04	0.04	–0.07	0.06
pyrazine CAS(10,8)	21 A g	0.01	0.03	0.00	0.00	0.12	0.01	0.23	0.31	0.39	0.36
	11 A u	0.00	–0.01	0.04	0.13	0.24	0.77	0.26	0.48	0.54	1.38
	11 B 1g	0.00	–0.01	0.00	–0.05	0.36	0.95	0.34	0.58	0.69	1.48
	11 B 1u	–0.01	–0.05	0.00	0.00	0.38	–0.03	1.31	–0.09	1.63	–0.18
	21 B 1u	0.00	–0.01	0.00	0.00	0.67	–0.11	1.65	–0.09	2.30	–0.21
	11 B 2g	0.00	–0.05	0.01	0.00	0.27	–0.01	0.17	0.09	0.40	0.03
	11 B 2u	0.00	0.00	0.00	0.00	0.02	0.37	0.15	–0.36	0.17	0.02
	21 B 2u	0.00	–0.01	0.00	0.00	0.72	–0.47	1.62	0.28	2.34	–0.19
	11 B 3g	0.01	0.05	0.00	0.00	0.02	0.01	0.14	0.05	0.22	0.12
	11 B 3u	0.00	–0.04	0.03	0.01	0.16	0.00	0.13	0.09	0.29	0.07
pyridazine CAS(10,8)	21 A 1	0.00	0.03	0.00	0.00	–0.02	0.59	0.15	0.56	0.16	1.18
	31 A 1	0.01	0.05	0.00	0.00	0.05	0.77	0.18	0.88	0.28	1.71
	11 A 2	0.00	–0.03	0.04	0.01	0.17	–0.02	0.15	0.04	0.33	0.00
	21 A 2	0.00	–0.04	0.03	0.05	0.39	–0.09	0.29	0.14	0.67	0.06
	11 B 1	0.00	–0.05	0.04	0.03	0.20	–0.50	0.17	–0.13	0.35	–0.65
	21 B 1	0.00	–0.03	0.04	0.04	0.37	0.35	0.30	0.33	0.68	0.70
	11 B 2	0.00	–0.02	0.00	0.00	0.20	0.07	0.40	–0.52	0.59	–0.47
	21 B 2	0.00	–0.03	0.00	0.00	0.35	0.41	0.85	0.41	1.18	0.79
s-triazine CAS(12,9)	21 A 1	0.00	–0.02	0.00	0.00	0.59	–1.89	1.12	–0.27	1.68	–2.19
	31 A 1	0.00	0.04	0.00	0.00	0.15	1.08	0.32	0.56	0.51	1.68
	41 A 1	0.00	0.01	0.00	0.00	0.75	–1.05	1.66	0.27	2.42	–0.78
	11 A 2	0.00	–0.08	0.02	–0.04	0.34	0.07	0.25	0.13	0.53	0.08
	21 A 2	0.00	–0.07	0.02	–0.04	0.59	–0.27	0.46	0.08	0.99	–0.30
	31 A 2	0.00	–0.09	0.01	0.15	0.42	0.10	0.28	0.05	0.62	0.22
	11 B 1	0.00	0.05	0.00	0.00	–0.03	0.00	0.07	0.02	0.09	0.07
	11 B 2	0.00	–0.08	0.01	0.00	0.09	0.00	0.10	0.09	0.12	0.02
	MD	0.00	0.01	0.01	0.01	0.21	0.03	0.46	0.12	0.68	0.17
	MAD	0.00	0.04	0.01	0.01	0.21	0.30	0.46	0.26	0.69	0.53