Example of using WebMO to do a simple calculation.
Suppose you wish to examine the vibrational frequencies and charge distribution of CHOF. You would begin by logging onto the WebMO server, and using the builder to build your molecule.
You then would select various job options and computational engine to be used in the calculation. WebMO supports a variety of computational engines, including Gaussian 94/98, MOPAC 6/7/2000, and GAMESS.
And we need to select the type of calculation, the type of theory, the basis set, total charge, and spin multiplicity. You can modify these or use the default options.
It's a good idea to take a look at the final input file before submitting. Here, it looks like we're doing a Hartree-Fock calculation of the molecular energy using the 3-21G gaussian basis.
Hit the right-most arrow to submit the job.
WebMO also allows graphical analysis of various properties.
When this completes, we do another calculation to compute the normal modes. For example, here are the three lowest modes illustrated in terms of the atomic distortion vectors--we also show the IR spectra.
