. 2020 Dec 10;124(51):10849–10855. doi: 10.1021/acs.jpca.0c09692

Table 1. Occupation Number (x) of the Highest Molecular Orbital with an Occupation Number Near 2 Obtained in the CASSCF Calculation and the Weight (w) of Closed-Shell Determinant for the S₀ State Using Different Basis Sets.

molecule	6-31G(d,p)	6-311G(d,p)	cc-pvTZ
C₃₀	x = 1.94; w = 0.95	x = 1.95; w = 0.94	x = 1.94; w = 0.94
C₄₀	x = 1.94; w = 0.94	x = 1.94; w = 0.91	x = 1.94; w = 0.91
C₅₀	x = 1.94; w = 0.94	x = 1.92; w = 0.94	x = 1.99; w = 0.99
C₆₀	x = 1.94; w = 0.91	x = 1.92; w = 0.94	x = 1.99; w = 0.99
C₇₀	x = 1.98; w = 0.96	x = 1.92; w = 0.94	x = 1.99; w = 0.99
C₈₀	x = 1.94; w = 0.92	x = 1.92; w = 0.91	x = 1.99; w = 0.99
C₉₀	x = 1.99; w = 0.99	x = 1.92; w = 0.90	x = 1.99; w = 0.99
C₁₀₀	x = 1.99; w = 0.99	x = 1.91; w = 0.90	x = 2.00; w = 0.99

Table 1. Occupation Number (x) of the Highest Molecular Orbital with an Occupation Number Near 2 Obtained in the CASSCF Calculation and the Weight (w) of Closed-Shell Determinant for the S0 State Using Different Basis Sets.