. 2016 Mar 10;144(10):104304. doi: 10.1063/1.4942019

TABLE VII.

Errors and predicted uncertainties of the CEEIS extrapolations of the configuration interaction triple and quadruple excitation increments [with respect to several active spaces] for the 1¹A₁ and 2¹A₁ states of ozone, using the cc–pVTZ basis set, in mh.

			1¹A₁ State		2¹A₁ State
Geometry		ΔE (3) error^a	ΔE (3) uncertainty^b	ΔE (4) uncertainty^b	ΔE (3) error^a	ΔE (3) uncertainty^b	ΔE (4) uncertainty^b
OM	CAS(2,2)	0.02	±0.64	±0.08	0.40	±0.53	±0.32
	CAS(2,2)*	−1.01	±0.49	±0.18	−1.82	±0.27	±0.08
	CAS(6,4)*	−1.28	±0.03	±0.04	−0.44	±0.29	±0.15
	CAS(12,7)*a	−0.87	±0.20	±0.02	0.30	±0.39	±0.04
	CAS(12,7)*b	−1.36	±0.23	±0.06	−0.36	±0.65	±0.17
TS	CAS(2,2)	−0.18	±1.31	±0.04	−1.33	±1.81	±1.78
	CAS(2,2)*	−1.31	±0.81	±0.42^c	−1.58	±0.86	±0.11^c
	CAS(6,4)*	−1.28	±0.79	±0.15	−1.87	±0.74	±0.17
	CAS(12,7)*a	−0.03	±0.13	±0.05	−0.09	±0.38	±0.02
	CAS(12,7)*b	−2.42	±1.43	±0.44	−0.65	±0.45	±0.05
XM	CAS(2,2)	−0.89	±1.55	±0.58	0.94	±2.12	±1.12
	CAS(2,2)*	−1.30	±0.82	±0.49	−1.59	±0.85	±0.18
	CAS(6,4)*	−1.33	±0.79	±0.04	−1.82	±0.73	±0.27
	CAS(12,7)*a	−0.03	±0.14	±0.05	−0.09	±0.38	±0.02
	CAS(12,7)*b	−3.38	±1.44	±0.23	0.27	±0.44	±0.26
CI	CAS(2,2)	−0.29	±1.91	±0.36	0.17	±1.59	±0.34
	CAS(2,2)*	−1.45	±1.06	±0.79^d	−2.04	±0.91	±0.46^d
	CAS(6,4)*	−0.19	±1.21	±0.17	−0.53	±1.36	±0.58
	CAS(12,7)*a	0.21	±0.25	±0.02	0.004	±0.41	±0.005
	CAS(12,7)*b	1.07	±3.41	±0.82	−2.04	±0.11	±0.18
RM	CAS(2,2)	−0.21	±0.64	±0.42	1.53	±2.24	±0.06
	CAS(2,2)*	−1.29	±0.47	±0.02	0.54	±0.58	±0.81
	CAS(6,4)*	−0.94	±0.57	±0.05	−2.83	±0.02	±0.06
	CAS(12,7)*a	−0.35	±0.57	±0.02	−3.41	±0.79	±0.24
	CAS(12,7)*b	−0.71	±1.47	±0.11	6.09	±0.24	±0.13

^{^a}

The difference (Extrapolated Value − Exact Value).

^{^b}

Uncertainties using the algorithm described in Section III B 4 of Ref. 34(a).

^{^c}

For this case, exact values were also obtained. The differences (Extrapolated Values − Exact Values) are 0.40 mh and 0.52 mh for the 1¹A₁ and 2¹A₁ states, respectively.

^{^d}

For this case, exact values were also obtained. The differences (Extrapolated Values − Exact Values) are 0.41 mh and −1.19 mh for the 1¹A₁ and 2¹A₁ states, respectively.