# All pao methods should reproduce the reference energy
H2_ref.inp                                            11      9e-14             -1.160920966916433
H2_pao_exp.inp                                        11      1e-07             -1.160920966911983
H2_pao_fock.inp                                       11      1e-07             -1.160920966911983
H2_pao_rotinv.inp                                     11      1e-07             -1.160920966911983
H2_pao_gth.inp                                        11      1e-07             -1.160920966911983
H2_pao_equi.inp                                       11      1e-07             -1.160920966911983
#
H2_pao_MD.inp                                          2      1e-07            -0.116085621247E+01
#
H2_pao_exp_checkgrad.inp                               0
H2_pao_fock_checkgrad.inp                              0
H2_pao_rotinv_checkgrad.inp                            0
H2_pao_gth_checkgrad.inp                               0
H2_pao_equi_checkgrad.inp                              0
#
H2_pao_fock_checkforces.inp                            0
H2_pao_rotinv_checkforces.inp                          0
#
# using single frame of H2 for predicting H2O with pao disabled on Oxygen
# ...obviously the resulting energy is way off.
H2O_hybrid_ML.inp                                     11      1e-10            -17.187378917410030
#EOF
