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

TABLE XIII.

Changes in the energies of the 1¹A₁ state and the 2¹A₁ state due to moving the 7a₁ and 5b₁ orbitals from the reference space to the virtual space, in mh.

		1¹A₁ State		2¹A₁ State
		CAS(12,7)*^a	CAS(18,10)^b	CAS(12,7)*^a	CAS(18,10)^b
Geometry		Excluding 2s excitations	Including 2s excitations	Excluding 2s excitations	Including 2s excitations
OM	Ref.	133.99	143.31	75.61	90.36
	Ref + SD	60.40	51.43	39.51	33.78
	Ref + SDT	44.75		36.60
TS	Ref.	115.99	125.20	137.18	147.78
	Ref + SD	45.42	49.70	53.58	60.44
	Ref + SDT	37.31		37.70
XM	Ref.	116.70	125.53	136.28	147.27
	Ref + SD	46.09	50.26	52.92	59.88
	Ref + SDT	37.43		37.60
CI	Ref.	129.86	138.44	146.96	157.57
	Ref + SD	47.47	56.93	54.56	66.76
	Ref + SDT	37.83		38.12
RM	Ref.	145.12	156.96	155.01	163.48
	Ref + SD	48.80	77.84	67.79	96.98
	Ref + SDT	34.61		44.67

^{^a}

ΔE = E [CAS(12,7)*] −E [CAS(12,9)]. Energies for the CAS(12,7)* calculations were determined using the CASSCF(6,4) optimized orbitals (see the end of Section VI A).

^{^b}

ΔE = E [CAS(18,10)*] −E [CAS(18,12)].