#vibrational analysis
"wat_freq.inp"                          = [{matcher="Vib_freq", tol=1.0E-14, ref=1736.7101734},
                                           {matcher="Vib_frc_const", tol=1.0E-04, ref=0.122443}]
"wat_freq_norot.inp"                    = [{matcher="Vib_freq", tol=1.0E-14, ref=1736.7101734}]
"wat_freq_freeze.inp"                   = [{matcher="Vib_freq", tol=1.0E-14, ref=-37.593283504}]
"wat_mode_sel.inp"                      = []
"wat_mode_sel_range.inp"                = []
# MD inititalization with velocities from vibrational analysis
"wat_md_vib_init.inp"                   = [{matcher="M070", tol=1.0E-1, ref=165.644}]
"ethene-vib-mode-sel-int.inp"           = [{matcher="M021", tol=1.0E-14, ref=57.938395}]
# new mode_selective tests for several restart types
"N3dye_geoopt.inp"                      = [{matcher="M007", tol=1.0E-14, ref=0.5616272352}]
"N3dye_vib_bfgs.inp"                    = [{matcher="M018", tol=1e-03, ref=1503.8296069999999}]
"N3dye_vib_bfgs2.inp"                   = [{matcher="M018", tol=2e-08, ref=1721.1518249999999}]
"N3dye_vib_inv_atoms.inp"               = [{matcher="M018", tol=1.0E-14, ref=1434.154489}]
"N3dye_vib_restart_vec3.inp"            = [{matcher="M018", tol=1.0E-14, ref=1720.504985}]
"N3dye_vib_restart_vec2.inp"            = [{matcher="M018", tol=1.0E-14, ref=1434.156631}]
"N3dye_vib_restart_vec.inp"             = [{matcher="M018", tol=1.0E-14, ref=1720.504999}]
"N3dye_vib_restart_vec4.inp"            = [{matcher="M018", tol=1.0E-14, ref=1720.506967}]
# write vibrational normal modes to molden, then re-read as initial dimer vector
"argon_vib_molden_write.inp"            = [{matcher="Vib_freq", tol=1.0E-14, ref=33.245417079}]
"argon_dimer_molden_read.inp"           = [{matcher="M007", tol=1.0E-7, ref=0.0000033386}]
#EOF
