Table 2. New Exchange-Correlation Functionals for MRSF-TDDFTa.
| Functional | Description |
|---|---|
| DTCAM-VAEE | Optimized for VEEs using both the “double tuning” and “valence attenuation” concepts. |
| DTCAM-VEE | Double Tuned for VEEs based on Thiel’s benchmark set. |
| DTCAM-AEE | Double Tuned for VEE, optimized based on Thiel’s set, CoIns in trans-butadiene and thymine, and nonadiabatic molecular dynamics (NAMD) simulations on thymine. |
| DTCAM-XI | Optimized for core ionization potentials (cIPs) and valence ionization potentials (vIPs) by “valence attenuation”. |
| DTCAM-XIV | Optimized for simultaneously predicting both VEEs and ionization potentials (IPs) based on the “double tuning“ and ”valence attenuation” concepts. |