Table 4. First Four Excited States of Guanine with MLCC3 for Descreasing CNTO Thresholdsa.
| state
1 |
state
2 |
state
3 |
state
4 |
|||||
|---|---|---|---|---|---|---|---|---|
| ξ | ω [eV] | f × 100 | ω [eV] | f × 100 | ω [eV] | f × 100 | ω [eV] | f × 100 |
| CCSD | 535.9067 | 3.20 | 538.4340 | 0.12 | 539.3858 | 0.05 | 539.6794 | 0.08 |
| 10–2 | 534.8780 | 2.80 | 536.3546 | 0.08 | 537.7091 | 0.02 | 537.8040 | 0.00 |
| 10–3 | 533.9879 | 2.43 | 535.1010 | 0.07 | 535.6097 | 0.11 | 536.1425 | 0.00 |
| 10–4 | 533.5776 | 2.17 | 534.5033 | 0.06 | 534.7363 | 0.15 | 535.3402 | 0.01 |
| 10–5 | 533.5184 | 2.12 | 534.3886 | 0.05 | 534.6080 | 0.15 | 535.1326 | 0.01 |
| 10–6 | 533.5107 | 2.12 | 534.3704 | 0.05 | 534.5925 | 0.15 | 535.0691 | 0.02 |
| CC3 | 533.5091 | 2.12 | 534.3599 | 0.05 | 534.5888 | 0.15 | 535.0139 | 0.02 |
a
The excitation energy is denoted by ω and the oscillator strength by f.