Table 2. Availability of Analytic Gradients of MC-PDFT Energies Using Various Functional Types, Method Types, and Two-Electron Integral Types.
| Functional | Method | Integral keyword | Availability | Reference |
|---|---|---|---|---|
| Unscaled | SS/SAa | NOCDb | Yes | (264) |
| Scaled | SS/SA | NOCD | Yes | |
| Hybrid | SS/SA | NOCD | Yes | |
| Unscaled | SS/SA | RICDc | Yes | (266) |
| Scaled | SS/SA | RICD | Yes | |
| Hybrid | SS/SA | RICD | Yes | |
| Unscaled | CMSd | NOCD | Yes | (267) |
| Scaled | CMS | NOCD | Yes | |
| Hybrid | CMS | NOCD | No | |
| Unscaled | CMS | RICD | No | |
| Scaled | CMS | RICD | No | |
| Hybrid | CMS | RICD | No |
a
state-specific or state-averaged CASSSCF-PDFT.
b
conventional two-electron integrals (default).
c
density-fitted two-electron integrals.
d
compressed multistate PDFT.