Differences
This shows you the differences between two versions of the page.
Both sides previous revision Previous revision | Last revisionBoth sides next revision | ||
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 [2023/11/27 10:03] – [FrequenciesMP.dat] may | ||
---|---|---|---|
Line 180: | Line 180: | ||
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/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 |