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. 2021 Jan 5;17(2):927–942. doi: 10.1021/acs.jctc.0c01135

Table 3. Computation Times (in min) and Number of Iterations for the Lowest Singlet Excited State of the Anthracene Molecule Using the aug-cc-pVTZ basis set.

  functional
B2PLYP CAM-B3LYP ωB2PLYP RS-B88-LYP
SCF iterationa 0.37 0.55 0.69 0.69
TDA iterationa 0.73 0.94 1.11 1.11
integral transformationb 0.73 0.73 0.73
second-order correctionsc 0.78 0.78 3.98
no. of the SCF iterations 13 13 14 14
no. of the TDA iterations 11 12 12 12
total wall-clock time 14.4 18.4 24.5 27.7
a

Wall-clock time per iteration step.

b

Wall-clock time for the occupied–occupied and occupied–virtual blocks of the three-center integral list.

c

Wall-clock time for the second-order corrections.