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. 2022 Jan 13;18(2):865–882. doi: 10.1021/acs.jctc.1c01100

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
a

The numbers of transitions are in parentheses.