How to convert your Spartan file so that you can run the structure using Jaguar

Make sure you've saved your Spartan file in the .spinput format (use "Save as" and change the file type appropriately).

Presumably if you're sitting in ST383 at this point, you're logged in as kuagrp@somedisneycharacter.

If so, you should be able to make use of a script called spar2cart.pl

       spar2cart.pl  spartanfile.spinput > myfile.xyz

This file takes the XYZ cartesian coordinates and the atom labels from the Spartan file and writes it to an XYZ file in a form that you can place in the zmat section of a Jaguar input file.

To do this, open a separate terminal and ssh into kuaserver. Create a template file by copying one of your old Jaguar input files into a new input file. Delete the geometry in the &zmat section of that file. If there are &guess and &hess sections, delete those lines too.

Back on the window of somedisneycharacter, open your XYZ file (myfile.xyz). Then use the left mouse button to select the geometry.

On the window with kuaserver, paste this using the middle mouse tiny button into the (now empty) &zmat section of your Jaguar input file. Make sure your &gen section has the keywords, and you're ready to run your Jaguar job.

You can also do the reverse process (i.e., Jaguar to Spartan).