User`s guide

1. WebMO Introduction
If more than one program is installed, choose which program to use. If the program is available on
multiple computers, select the desired server. Click Job Options to continue.
If only one computational chemistry program is installed then this page is skipped.
WebMO Choose Computational Engine Page
Configure Job Options
The details of the Configure Job Options page depend on the specific computational engine
chosen. In general, however, you will be able to:
• Enter a Job Name, i.e., an arbitrary name describing the calculation
• Specify the Calculation type, e.g., Geometry Optimization or Molecular Orbitals
• Select a level of Theory, e.g., Hartree-Fock
• Select a Basis Set, e.g., 6-31G(d)
You may also specify the overall Charge and Multiplicity of the molecule.
The Advanced Options button gives you access to less commonly used options, e.g., the
specification of additional keywords.
If you wish to view and optionally edit the actual input file being submitted to the computational
chemistry program, check the Preview Input File box.
After entering the job name, calculation type, level of theory, and basis set, click Submit Job to
send the job to WebMO’s queue. (If Preview Input File was checked, click Submit Job on the
page displaying the input file.)
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