Table 4. Additional Error Measures for Calculated Excitation Energies (in eV) for the LJ1 Set139 Using aug-cc-pVTZ Basis Sets with Corresponding Auxiliary Basesa.
Singlet
excitations |
Triplet excitations |
|||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
All (55) |
Valence (26) |
Rydberg (29) |
All (47) |
Valence
(29) |
Rydberg (18) |
|||||||
Methods | ME | MAX | ME | MAX | ME | MAX | ME | MAX | ME | MAX | ME | MAX |
CIS(D) | 0.08 | 1.03 | 0.16 | 0.56 | –0.01 | 1.03 | 0.12 | 0.61 | 0.21 | 0.61 | –0.03 | 0.53 |
ADC(2) | –0.03 | 0.71 | 0.09 | 0.50 | –0.13 | 0.71 | 0.02 | 0.69 | 0.12 | 0.55 | –0.13 | 0.69 |
SOS-ωPBEPP86 | 0.04 | 0.50 | –0.01 | 0.24 | 0.08 | 0.50 | 0.00 | 0.88 | –0.08 | 0.88 | 0.13 | 0.52 |
RS-PBE-P86/SCS-CIS(D) | 0.10 | 0.63 | 0.08 | 0.32 | 0.12 | 0.63 | 0.02 | 0.72 | –0.03 | 0.72 | 0.10 | 0.54 |
RS-PBE-P86/SCS-ADC(2) | 0.07 | 0.57 | 0.04 | 0.28 | 0.10 | 0.57 | –0.03 | 0.69 | –0.07 | 0.69 | 0.05 | 0.47 |
RS-PBE-P86/SOS-ADC(2) | 0.07 | 0.50 | 0.06 | 0.28 | 0.09 | 0.50 | 0.04 | 0.79 | 0.01 | 0.79 | 0.10 | 0.53 |
DSD-PBEP86/SCS-CIS(D) | –0.03 | 0.54 | 0.07 | 0.25 | –0.12 | 0.54 | –0.06 | 0.48 | –0.03 | 0.48 | –0.11 | 0.45 |
DSD-PBEP86/SCS-ADC(2) | –0.05 | 0.54 | 0.04 | 0.23 | –0.13 | 0.54 | –0.09 | 0.50 | –0.06 | 0.46 | –0.13 | 0.50 |
PBE0-2/CIS(D) | 0.14 | 0.77 | 0.14 | 0.35 | 0.14 | 0.77 | 0.02 | 0.73 | –0.02 | 0.73 | 0.09 | 0.48 |
PBE0-2/ADC(2) | 0.11 | 0.76 | 0.10 | 0.34 | 0.12 | 0.76 | –0.01 | 0.71 | –0.05 | 0.71 | 0.05 | 0.43 |
The numbers of transitions are in parentheses.