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

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 -
a

The last column reports the overall speedups gained via the FNO approximations.

b

28 cores.

c

56 cores.

d

28 cores for the F12 intermediates, 84 cores for CCSD(T).