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ab_initio_multiple_spawning_dynamics [2023/03/29 05:43] – change apostrophe ' instead of ´ doll | ab_initio_multiple_spawning_dynamics [2023/04/04 13:56] – explain units of timesteps, see email from Lea-Maria Ibele doll | ||
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- | ====== Ab initio multiple spawning dynamics ====== | + | ====== Ab initio multiple spawning dynamics |
//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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==== 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 '' | + | 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 '' |
<code - examples/ | <code - examples/ |