Table 2. Average (Maximum) Error of Reaction Energies [in kJ/mol] Compared to Conventional CCSD(T) Calculations for the AW Test Set with the cc-pVQZ Basis Set and Various FNO Truncation Thresholdsa.
| threshold |
|||||
|---|---|---|---|---|---|
| technique | 10–4 | 3.16 × 10–5 | 10–5 | 3.16 × 10–6 | 10–6 |
| uncorrected | 4.31 (14.81) | 1.90 (6.55) | 0.61 (2.65) | 0.28 (1.15) | 0.05 (0.17) |
| ΔMP2 | 0.71 (2.24) | 0.45 (1.62) | 0.13 (0.55) | 0.13 (0.52) | 0.03 (0.12) |
| COT linear | 1.62 (6.49) | 0.30 (1.58) | 0.09 (0.67) | 0.03 (0.09) | |
| MP2 linear | 0.78 (2.96) | 0.22 (1.18) | 0.03 (0.13) | 0.01 (0.03) | |
| Shanks | 0.23 (1.22) | 0.03 (0.13) | 0.01 (0.08) | ||
| Richardson 2 | 0.21 (0.97) | 0.03 (0.11) | 0.01 (0.03) | ||
a
The best performing methods are highlighted in bold for each ONT value.