TABLE IV.

Uracil. EOM-EE-CCSD/6-311++G^** NTOs for the transitions from the ground state to the lowest valence-excited states at the FC geometry (NTO isosurface is 0.05).

Final state	$E^{\text{ex}}$ (eV)	Osc. strength	Hole	${\sigma }_K^2$	Particle
T1(${\mathrm{A}}^{\prime },\hspace{0.17em}\pi {\pi }^{\ast }$)	3.84	…		0.82
T2(A″, n${\pi }^{\ast }$)	4.88	…		0.82
S1(A″, n${\pi }^{\ast }$)	5.15	0.000 0		0.81
S2(A′, $\pi {\pi }^{\ast }$)	5.68	0.238 6		0.75
S3(${\mathrm{A}}^{″},\hspace{0.17em}\pi \text{Ryd}$)	6.07	0.0027		0.85
S5(A′, $\pi {\pi }^{\ast }$)	6.74	0.0573		0.73