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

Table 3. Errors Using RMSE When Compared with FCI for the Gradient of the First Excited M_s = 0 A₁ State of Trigonal Planar NH₃ and Mean Number of Determinants across the 19 Bond Lengths Considered When Employing 6-31G and One Frozen Orbital.

Table 3. Errors Using RMSE When Compared with FCI for the Gradient of the First Excited Ms = 0 A1 State of Trigonal Planar NH3 and Mean Number of Determinants across the 19 Bond Lengths Considered When Employing 6-31G and One Frozen Orbital.