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ab_initio_multiple_spawning_dynamics [2023/03/29 05:43] – change apostrophe ' instead of ´ dollab_initio_multiple_spawning_dynamics [2024/02/14 10:54] (current) – external edit 127.0.0.1
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-====== Ab initio multiple spawning dynamics ======+====== Ab initio multiple spawning dynamics (AIMS) ======
  
 //AIMS// is a multi-state first-principles dynamics program written by\\ //AIMS// is a multi-state first-principles dynamics program written by\\
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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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 |''EShellOnly''       |''%%Logical (.true.)%%''   |Require spawned trajectories to have same classical energy as parent by adjusting momentum along NACV.                                  | |''EShellOnly''       |''%%Logical (.true.)%%''   |Require spawned trajectories to have same classical energy as parent by adjusting momentum along NACV.                                  |
  
-^  Output  ^^^^+^  Output  ^^^
 ^Parameter                        ^Options (Default)          ^Description                                           ^ ^Parameter                        ^Options (Default)          ^Description                                           ^
 |Common parameters:               ||| |Common parameters:               |||
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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 (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>
 6 6
                               1 A         2 A         3 A         4 A         5 A                               1 A         2 A         3 A         4 A         5 A