#vibrational analysis
wat_freq.inp                                           8    1.0E-14                    1736.710173
wat_freq_norot.inp                                     8    1.0E-14                    1736.710173
wat_freq_freeze.inp                                    8    1.0E-14                     -37.593284
wat_mode_sel.inp                                       0
wat_mode_sel_range.inp                                 0
# MD inititalization with velocities from vibrational analysis
wat_md_vib_init.inp                                   70    1.0E-1                         165.644
ethene-vib-mode-sel-int.inp                           21    1.0E-14                      57.938395
# new mode_selective tests for several restart types
N3dye_geoopt.inp                                       7    1.0E-14                   0.5616272352
N3dye_vib_bfgs.inp                                    18      1e-03             1503.8296069999999
N3dye_vib_bfgs2.inp                                   18      2e-08             1721.1518249999999
N3dye_vib_inv_atoms.inp                               18    1.0E-14                    1434.154489
N3dye_vib_restart_vec3.inp                            18    1.0E-14                    1720.504985
N3dye_vib_restart_vec2.inp                            18    1.0E-14                    1434.156631
N3dye_vib_restart_vec.inp                             18    1.0E-14                    1720.504999
N3dye_vib_restart_vec4.inp                            18    1.0E-14                    1720.506967
#EOF
