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xyz file formats for molecular structure and properties.
| Line | Content |
|---|---|
| 1, 3 + N·na | Original QM-sym data (properties and xyz coordinates) |
| 4 + N·na | Position of HOMO |
| 5 + N·na | Information of the first Singlet/Triplet transition |
| … | … |
| 14 + N·na | Information of the tenth Singlet/Triplet transition |
The first to the 3 + N·na lines have the same format as QM-sym. Started from 4 + N·na are the lines for excited states information. The detailed format is discussed above in the main body.
