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. 2022 Dec 28;19(1):174–189. doi: 10.1021/acs.jctc.2c01031

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