Table 2. Errors Using RMSE When Compared with FCI for the Gradient of Ground-State Trigonal Planar NH3 and Mean Number of Determinants across the 19 Bond Lengths Considered When Employing 6-31G and One Frozen Orbital.
| Method | Gradient Error (hartree/bohr) | Mean Determinants |
|---|---|---|
| HF | 1.57 × 10–2 | 1 |
| MCCI 1 × 10–3 | 0.0990 × 10–2 | 1649 |
| MCCI 5 × 10–4 | 0.0585 × 10–2 | 3550 |
| MCCI 2 × 10–4 | 0.0248 × 10–2 | 8381 |