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

TABLE II.

Expressions for the dominant parts of the CASSCF(18,12)/cc–pVTZ wave functions for the 1¹A₁ and 2¹A₁ states of O₃ in terms of spin-adapted determinants.^a

Geometry	Dominant configurations of the wave functions^b^,^c
OM	$\|1^{1} A_{1}〉 \approx 0.8922 \|D_{1}〉 - 0.3290 \|D_{3}〉$
OM	$\|2^{1} A_{1}〉 \approx 0.7253 \|D_{4}〉 - 0.6468 \|D_{2}〉$
RM	$\|1^{1} A_{1}〉 \approx 0.9259 \|D_{2}〉 - 0.1301 \|D_{4}〉 - 0.1009 \| D_{5} 〉$
RM	$\|2^{1} A_{1}〉 \approx 0.6692 \|D_{3}〉 - 0.5981 \|D_{1}〉 - 0.1116 \| D_{6} 〉$
TS	$\|1^{1} A_{1}〉 \approx 0.8617 \|D_{2}〉 - 0.3798 \|D_{4}〉 - 0.1079 \|D_{1}〉 - 0.1075 \| D_{7} 〉$
TS	$\|2^{1} A_{1}〉 \approx 0.7722 \|D_{1}〉 - 0.5171 \|D_{3}〉$
XM	$\|1^{1} A_{1}〉 \approx 0.7225 \|D_{1}〉 - 0.4558 \|D_{3}〉 - 0.2298 \| D_{8} 〉 - 0.1882 \|D_{2}〉$
XM	$\|2^{1} A_{1}〉 \approx 0.7791 \|D_{2}〉 - 0.2805 \|D_{4}〉 - 0.2510 \| D_{9} 〉 + 0.1962 \| D_{10} 〉 + 0.1723 \| D_{11} 〉 + 0.1560 \|D_{1}〉 + 0.1506 \| D_{12} 〉 - 0.1342 \|D_{3}〉$
CI	$\|1^{1} A_{1}〉 \approx 0.7560 \|D_{1}〉 - 0.5340 \|D_{3}〉$
CI	$\|2^{1} A_{1}〉 \approx 0.8479 \|D_{2}〉 - 0.4024 \|D_{4}〉 - 0.1180 \| D_{7} 〉 - 0.1018 \| D_{5} 〉$

^{^a}

Listed are the normalized ¹A₁ spin-adapted determinants, $|D_{j}〉$ , that have coefficients with magnitudes greater than or equal to 0.1.

^{^b}

Bold font indicates the two ¹A₁ spin-adapted determinants, $|D_{1}〉$ and $|D_{2}〉$ , which constitute the CAS(2,2).

^{^c}

Bold font also indicates the two additional ¹A₁ spin-adapted determinants, $|D_{3}〉$ and $|D_{4}〉$ , that along with $|D_{1}〉$ and $|D_{2}〉$ constitute the CAS(6,4).