Evaluating Effects of Individual Vibrations on Molecular Properties

derivatives of orbital energies

derivatives of orbital energies with respect to normal modes can be calculated using the script "get_dE_dsigma" neccessary inputs are: evib output of Turbomole, aoforce output of Turbomole

generating geometries displaced along a normal mode

geometries can be generated which are displaced along a normal mode using the script "generate_coords_tmole" geometries are displaced by the standard deviation of the thermal population at temperature T