Table 7. Dimensions of the Various Orbital Spaces Employed for the Largest Systems of 47–75 Atoms, As Well As the Corresponding FNO-CCSD(T) Correlation Energies.
| species | atoms | basis set | no. of AOs | no. of AFs | % NOa | % NAFb | ECCSD(T) [Eh] |
|---|---|---|---|---|---|---|---|
| ED28 | 47 | def2-QZVP | 1978 | 4469 | 66 | 50 | –4.1527 |
| PR28 | 51 | def2-QZVP | 2124 | 4745 | 65 | 49 | –4.2185 |
| enamine | 57 | def2-TZVP | 998 | 2478 | 86 | 52 | –4.6411 |
| Corannulene dimer | 60 | def2-TZVPPD | 1820 | 4460 | 66 | 42 | –6.6704 |
| GC-dDMP-B | 63 | 6-311++G(d,p) | 1042 | 5320 | 80 | 23 | –6.6211 |
| TSCCRS | 75 | def2-TZVP | 1381 | 3419 | 86 | 53 | –6.7300 |
a
Percentage of active virtual NOs. For the ED28 and the PR28 molecules 10–5, for the other species 5 × 10–5 NO threshold was set.
b
Percentage of retained NAFs with the threshold set to 5 × 10–2.