I am trying to restart a QST transition state search with Jaguar, but it fails with the message:

Oops, geometry 2 contains different atoms (or atom labels) from the initial geometry. This must be resolved before running the job.

How can I fix this problem?

The QST method requires three structures with identical atom ordering and labeling. If the structures you use do not have atom labels, you should assign unique atom labels to each structure. To do this, choose Jaguar → Applications → Transition State Search and read in the structures. Click Edit, and in the Edit Job dialog box, select Structure, then choose Assign standard atom labels from the Structure menu. While it is possible to start a QST transition state search with unlabeled atoms, you cannot restart the job from the restart file, because only the first structure has unique atom labels.

Keywords: Jaguar, transition state, atom labels

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