TABLE I.
Uracil. CVS-EOM-CCSD/6-311++G** energies, strengths, and NTOs of the O1s core excitations from the ground state at the FC geometry (NTO isosurface is 0.04 for the Rydberg transition and 0.05 for the rest).
Final state | (eV) | Osc. strength | Hole | Particle | |
---|---|---|---|---|---|
1A″ | 533.17 | 0.036 7 | ![]() |
0.78 | ![]() |
2A″ | 534.13 | 0.034 3 | ![]() |
0.79 | ![]() |
3A″ | 537.55 | 0.000 3 | ![]() |
0.76 | ![]() |
4A″ | 537.66 | 0.000 4 | ![]() |
0.78 | ![]() |
6A″ | 538.08 | 0.002 2 | ![]() |
0.82 | ![]() |