Table 9. Speedups for FNO-CCSD(F12*)(T+) Calculations against Canonical CCSD(F12*)(T+) for 16 Molecules of the AW Test Set.
Basis
set |
|||
---|---|---|---|
cc-pVDZ-F12 | cc-pVTZ-F12 | cc-pVQZ-F12 | |
F12-dependent intermediates | |||
Minimum | 3.1 | 2.4 | 1.8 |
Average | 3.6 | 2.6 | 2.1 |
Maximum | 4.5 | 2.9 | 2.3 |
CC iterations + perturbative triples | |||
Minimum | 7.3 | 5.2 | 2.6 |
Average | 9.1 | 6.0 | 3.6 |
Maximum | 11.4 | 7.3 | 4.1 |