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 |
Wall-clock time per iteration step.
Wall-clock time for the occupied–occupied and occupied–virtual blocks of the three-center integral list.
Wall-clock time for the second-order corrections.