Table 3. Additional Error Measures for Calculated Excitation Energies (in eV) for the Gordon Test Set97,135 Using aug-cc-pVTZ Basis Sets with Corresponding Auxiliary Basesa.
| Singlet
excitations |
Triplet excitations |
|||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| All (63) |
Valence (32) |
Rydberg (31) |
All (38) |
Valence
(28) |
Rydberg (10) |
|||||||
| Methods | ME | MAX | ME | MAX | ME | MAX | ME | MAX | ME | MAX | ME | MAX |
| CIS(D) | –0.03 | 0.56 | 0.09 | 0.54 | –0.16 | 0.56 | 0.10 | 0.45 | 0.20 | 0.45 | –0.19 | 0.45 |
| ADC(2) | –0.10 | 0.69 | –0.02 | 0.44 | –0.18 | 0.69 | –0.03 | 0.64 | 0.06 | 0.62 | –0.30 | 0.64 |
| SOS-ωPBEPP86 | 0.10 | 0.42 | 0.09 | 0.42 | 0.10 | 0.37 | –0.04 | 0.24 | –0.06 | 0.24 | 0.03 | 0.22 |
| RS-PBE-P86/SCS-CIS(D) | 0.05 | 0.62 | 0.13 | 0.62 | –0.03 | 0.29 | 0.02 | 0.22 | 0.04 | 0.22 | –0.04 | 0.14 |
| RS-PBE-P86/SCS-ADC(2) | 0.02 | 0.36 | 0.07 | 0.36 | –0.03 | 0.28 | –0.04 | 0.20 | –0.03 | 0.19 | –0.08 | 0.20 |
| RS-PBE-P86/SOS-ADC(2) | 0.04 | 0.35 | 0.06 | 0.35 | 0.02 | 0.31 | 0.01 | 0.19 | 0.02 | 0.16 | –0.02 | 0.19 |
| DSD-PBEP86/SCS-CIS(D) | –0.06 | 0.59 | 0.08 | 0.39 | –0.19 | 0.59 | –0.07 | 0.41 | –0.01 | 0.33 | –0.24 | 0.41 |
| DSD-PBEP86/SCS-ADC(2) | –0.08 | 0.59 | 0.03 | 0.23 | –0.20 | 0.59 | –0.11 | 0.45 | –0.05 | 0.37 | –0.27 | 0.45 |
| PBE0-2/CIS(D) | 0.11 | 0.60 | 0.20 | 0.60 | 0.01 | 0.27 | 0.02 | 0.23 | 0.04 | 0.23 | –0.04 | 0.14 |
| PBE0-2/ADC(2) | 0.08 | 0.41 | 0.16 | 0.41 | 0.00 | 0.28 | –0.03 | 0.20 | –0.01 | 0.15 | –0.07 | 0.20 |
a
The numbers of transitions are in parentheses.