| TDM | Transition density matrix |
| FTDM | Fraction of transition density matrix |
| CT | Charge transfer |
| MO | Molecular orbital |
| AO | Atomic orbital |
| NTO | Natural transition orbital |
| DFT | Density functional theory |
| TD-DFT | Time-dependent density functional theory |
| ADC(2) | Algebraic diagrammatic construction through second order |
| CC2 | The second-order approximate coupled cluster singles and doubles model |
| CIS | Configuration interaction singles |
| HOMO | Highest occupied molecular orbital |
| LUMO | Lowest unoccupied molecular orbital |
| SI | Supporting Information |