One Step Multi-Job Setup

With GaussView 6, you can set up a Gaussian job for a group of molecules in just a few steps. The process is as follows:

  • Ensure all the molecules are within a single molecule group.
  • Specify the job type, model chemistry, title and other keywords as usual in the Gaussian Calculation Setup.
  • Click the Assign to Molecule Group button to apply the settings to all the molecules in the group.
  • When saving, set Save Molecule Group to create a separate file for each molecule. Prefixes and/or molecule numbers can be added to each file.

In the example below, we have a set of 84 molecules from a conformational search. We set up an Opt+Freq calculation, and applied it to every molecule in the group. When we save the entire molecule group, a separate job file is created for each molecule.