In the supplementary information file for that article, they give Cartesian co-ordinates for the 4 dimers described.
http://pubs.acs.org/doi/suppl/10.1021/jp068448v/suppl_file/j...
A lot of comp. chem. articles will have an example z-matrix or cart. co-ords in their supplementary files.
If you're familiar with running Gaussian files, you can take these co-ordinates, and make an input file out of them.
The Gaussian webpage is a wealth of knowlegde for the specifics of making this kind of file.
http://www.gaussian.com/g_ur/m_input.htm
I personally use z-matrices because they're so much easier to do things like scans.
eg
D30 0. S 11 30.
would perform an optimization at 30 degree intervals 12 times (so thats 360 degrees) on labelled dihedral D30, starting @ 0 degrees.
You can convert Cartesian co-ords into a z-matrix in Gaussview I think. Just open up the editor once you've opened the Cartesian co-ord input file,
and it'll label things a, b, c, etc. Then just change the input format to z-matrix, save it, and that should do it... something like that.
Performing the scans will give you the energies in hartrees, so that will be the Z-axis on the plot.
IR and VCD spectra come from frequency calculations. There should be a setting to change the job type in Gaussview.
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