# All pao methods should reproduce the reference energy
H2O_ref.inp                                           11      9e-14            -17.202700812329230
H2O_pao_exp.inp                                       11      1e-08            -17.202700812326320
H2O_pao_fock.inp                                      11      1e-08            -17.202700812326320
H2O_pao_rotinv.inp                                    11      1e-06            -17.202700812326320
H2O_pao_eq_prim.inp                                   11      3e-09            -17.202700812326320
H2O_pao_gth.inp                                       11      9e-05            -17.202700812326320
#
# molecular blocking and single precision
#
H2O_pao_exp_cluster.inp                               11      1e-08            -17.202700812326320
H2O_pao_exp_cluster_sp.inp                            11      4e-07            -17.202700812326320
H2O_pao_exp_sp.inp                                    11      2e-07            -17.202700812326320
H2O_pao_exp_cluster_MD.inp                             2      1e-07                 -17.2025787384
#
# hybrids calculations where Oxygen uses full primary basis set
#
H2O_pao_exp_hybrid.inp                                11      1e-08            -17.202700812326320
H2O_pao_fock_hybrid.inp                               11      1e-08            -17.202700812326320
H2O_pao_rotinv_hybrid.inp                             11      1e-06            -17.202700812326320
H2O_pao_gth_hybrid.inp                                11      9e-05            -17.202700812326320
#
# rotated system, energy changes slightly due to grid and cell
#
H2O_ref2.inp                                          11      9e-14            -17.202822380856801
H2O_pao_rotinv_restart.inp                            11      1e-06            -17.202822380853704
#
# misc
#
H2O_pao_check_grad.inp                                 0
H2O_pao_mixing.inp                                    11      1e-07            -17.204698253588596
H2O_pao_minimal.inp                                   11      1e-07            -17.140031230468164
#EOF
