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ab_initio_multiple_spawning_dynamics [2023/03/29 05:43] – change apostrophe ' instead of ´ dollab_initio_multiple_spawning_dynamics [2023/03/29 05:43] – change apostrophe ' instead of ´ doll
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 ==== FrequenciesMP.dat ==== ==== 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 [[ab initio multiple spawning dynamics#Hessian.dat|Hessian.dat]] and [[ab initio multiple spawning dynamics#Frequencies.dat|Frequencies.dat]] respectively) must be present. The format of FrequenciesMP.dat follows the Molpro output of a Frequencies calculation:+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 [[ab initio multiple spawning dynamics#Hessian.dat|Hessian.dat]] and [[ab initio multiple spawning dynamics#Frequencies.dat|Frequencies.dat]] respectively) must be present. The format of FrequenciesMP.dat follows the Molpro output of a Frequencies calculation:
  
 <code - examples/FrequenciesMP.dat> <code - examples/FrequenciesMP.dat>