Rh-Enamide — Psi4 Reference Data¶
Full-loop validation on the same rh-enamide system using Psi4 B3LYP/def2-SVP QM reference data, for comparison against the Jaguar B3LYP/LACVP** results.
System Description¶
Same 9 transition-state structures as the Jaguar benchmark, but with QM Hessians computed by Psi4. def2-SVP uses built-in ECPs for Rh, analogous to Jaguar's LACVP (Hay-Wadt ECP + 6-31G for light atoms).
| Property | Value |
|---|---|
| Structures | 9 TS geometries (same as Jaguar) |
| QM level | B3LYP/def2-SVP (built-in ECP for Rh) |
| QM program | Psi4 1.10 |
| FF template | MM3 (same mm3.fld) |
| Parameters | 182 (same as Jaguar run) |
Jaguar vs Psi4 QM Comparison¶
Placeholder
Results will be populated after Psi4 generation and benchmark complete.
Hessian Agreement¶
| Structure | Max Abs Diff | Mean Abs Diff | Freq MAE (cm⁻¹) |
|---|---|---|---|
| to be populated |
Frequency Comparison¶
The two QM programs use different basis sets and ECP implementations, so exact agreement is not expected. The key question is whether the optimization outcomes are comparable.
Optimization Results¶
| Metric | Jaguar | Psi4 |
|---|---|---|
| Initial score | — | — |
| Final score | — | — |
| Improvement | — | — |
| Wall time | — | — |
Psi4 reference data generated by scripts/generate_psi4_reference.py in
the ci-psi4 Docker container.