Once you draw your molecule in HyperChem, it will be necessary to set up the ab initio calculation by specifying the basis set and type of calculation (i.e., treatment of correlation). Once this is done, you can perform the actual computations by telling HyperChem to launch a Q-Chem single-point, optimization, or frequency computation. The Q-Chem part will run in a new window and is text-only. You can cut and paste the relevant parts of your computations into your own file using Windows word pad or another appropriate text editing program; alternatively, you may also save the entire Q-Chem output file if you wish. In either event, please save your files to a floppy or a Zip disc -- DO NOT clutter the hard drive with your files! Personal files are subject to deletion without notice!
HyperChem is fairly straightforward to use, and so is Q-Chem, if you have
an idea of what you are trying to do. The biggest danger is that you may
not have the calculation set up exactly right before you begin. If you get
crazy answers, this is a sign that something is not set up properly.
However, there is always a chance that you might have found a bug in the