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. 2023 Jan 19;19(3):874–886. doi: 10.1021/acs.jctc.2c01062

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