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30.2.4 FrequenciesMP.dat

FrequenciesMP.dat contains the normal-mode frequencies and displacements of the molecule in its initial geometry and electronic state (usually the ground state). This information is used in the generation of initial conditions. If InitialCond$\neq$'NoSample' then either this file, Hessian.dat or Frequencies.dat (Sections 30.2.5 and 30.2.6 respectively) must be present. The format of FrequenciesMP.dat follows the Molpro output of a Frequencies calculation: FrequenciesMP.dat

Note: Only the real, non-zero frequencies should be included in this file (i.e. those corresponding to vibrations). The first line of the file must be the number of frequencies. See section 47 for details on how to perform a normal-mode frequencies calculation in Molpro.



molpro@molpro.net 2016-07-23