Output files
Most of the output files from TeraChem reside in the scratch directory. This is called scr by default.
If the jobname keyword is set, it will be called scr.jobname.
| Filename | Description | Comments |
|---|---|---|
| bo.csv | Mulliken overlap populations. These are akin to bond orders. | |
| bond_order.mat | Mayer bond orders, printed in matrix format | |
| bond_order.lst | Mayer bond orders, printed as a thresholded list | |
| mullpop | Mulliken populations by atom | |
| jobname.basis | Details about the basis set being used | |
| jobname.geometry | XYZ coordinates and masses in AMU | For MD, this will correspond to the starting structure |
| coors.xyz | XYZ format file with positions in A | For MD runs |
| velocities.xyz | XYZ format file with velocities in AMBER units (A/0.04888ps) | For MD runs |