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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 13:50] – [Ab initio multiple spawning dynamics] 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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==== 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/ |