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ab_initio_multiple_spawning_dynamics [2023/04/04 13:56] – explain units of timesteps, see email from Lea-Maria Ibele doll | ab_initio_multiple_spawning_dynamics [2024/02/14 10:54] (current) – external edit 127.0.0.1 |
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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. | |
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^ Output ^^^^ | ^ Output ^^^ |
^Parameter ^Options (Default) ^Description ^ | ^Parameter ^Options (Default) ^Description ^ |
|Common parameters: ||| | |Common parameters: ||| |
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): |
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<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 |