Table 11. Wall Times (in Minutes) Separately for the Construction of the F12-Dependent Intermediates and the Combined CCSD(F12*) Iterations and (T+) Correction Steps with and without FNO Approximationsa.
|
CCSD(F12*)(T+) |
FNO-CCSD(F12*)(T+) |
||||||
---|---|---|---|---|---|---|---|---|
Species | Atoms | Basis set | AOs | F12 | CC | F12 | CC | Speedup |
ABP | 31 | cc-pVDZ-F12b | 657 | 66 | 728 | 25 | 123 | 5.4 |
cc-pVTZ-F12b | 1188 | - | - | 194 | 2177 | - | ||
OO and TS1 | 40 | cc-pVDZ-F12b | 780 | 125 | 2110 | 55 | 395 | 5.0 |
cc-pVTZ-F12c | 1420 | - | - | 541 | 4864 | - | ||
Haloc. TS | 53 | cc-pVDZ-F12b | 1041 | 435 | 11879 | 199 | 2485 | 4.6 |
cc-pVTZ-F12d | 1882 | - | - | 1381 | 27173 | - |
The last column reports the overall speedups gained via the FNO approximations.
28 cores.
56 cores.
28 cores for the F12 intermediates, 84 cores for CCSD(T).