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ab_initio_multiple_spawning_dynamics [2023/04/04 13:50] – [Ab initio multiple spawning dynamics] dollab_initio_multiple_spawning_dynamics [2023/11/27 10:03] – [FrequenciesMP.dat] may
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 ==== Control.dat ==== ==== Control.dat ====
  
-Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below).+Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below). Also time steps are in au, 1 au = 0.0241888 femtoseconds.
  
 ^  Initialization  ^^^ ^  Initialization  ^^^
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 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 (note: in the first line, the number of normal modes has to be given; the rest is as in the Molpro output): 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 (note: in the first line, the number of normal modes has to be given; the rest is as in the Molpro output):
  
-<code - examples/FrequenciesMP.dat>+<code - FrequenciesMP.dat>
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                               1 A         2 A         3 A         4 A         5 A                               1 A         2 A         3 A         4 A         5 A