User`s guide

3. Running Jobs
• Basis Set
• Charge
• Multiplicity
There is also an Advanced Options page, on which less frequently used options can be specified.
The different Calculation types are described in the next section. The Job Options and Advanced
Options pages for each computational engine are described in subsequent sections.
The Configure Job Options page has a Preview Input File box that can be checked. If this option
is selected, the input file that will be sent to the computational chemistry program is displayed in
an edit box, where it can be viewed and optionally edited.
Clicking Submit Job sends the job to the WebMO job queue, where it is run in turn at the first
available opportunity.
Preview Input File Page
B. Calculation Types
Molecular Energy
A Molecular Energy calculation computes the energy and electronic properties (dipole moment,
partial charges, bond orders) of the current atomic configuration using the specified theory and
basis set.
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