How To: Run Gaussian Calculations
This page discusses setting up Gaussian calculations with GaussView. It deals only with the mechanics of doing so. Consult the Gaussian User’s Reference for detailed information about all Gaussian keywords and options.
Related Information:
Setting up a Gaussian Calculation
The conventional way to run a Gaussian job from GaussView is to open the Gaussian Calculation Setup dialog. To open this, you navigate to
, and a dialog will appear on the screen. Here, you have options to specify most aspects of the Gaussian job. These options can be accessed by the top-level tabs of the dialog:Clicking the
button at the bottom of the Gaussian Calculation Setup dialog begins the submission process. If needed, a dialog appears that allows you to save an input file. This is followed by a job submission confirmation dialog. which has the following form by default:
Job Submission Confirmation Dialog
Clicking more info here).
will submit the job to Gaussian. The checkbox controls whether you are notified when the job completes. The format of this dialog varies when the SC Job Manager is in use (Once the Gaussian calculation has completed, a dialog like the one
below will appear on Windows systems:
Selecting
closes the Gaussian 16W window.On all systems, you are given the option of opening either the checkpoint file or the log file of the job you have just run. This prompt is displayed in the dialog below:
Selecting a Results File to Open
Make sure that the box in the first column is checked for the file you wish to open. The default is the checkpoint file. Be sure to open this type of file if you plan to visualize molecular orbitals or other surfaces.
The Quick Launch feature greatly simplifies running Gaussian calculations. A job can be launched using the
toolbar button, the button in the Gaussian Calculation Setup dialog, or the menu path. Clicking on the button in the Gaussian Calculation Setup dialog or on the portion of the toolbar icon to the left of the small arrow will immediately launch a Gaussian job using the current calculation scheme and temporary files.The toolbar icon arrow and the
menu item both lead to a submenu. Its item will also result in a job started from a temporary input file. The option will prompt you to save an input file and submit that file as a Gaussian job afterwards. The option will prompt you to save an input file and then open that file in the external editor. Finally, the menu item will run a calculation using the data present in the currently open input file.When you start a new calculation using Quick Launch, a new View window is opened corresponding to it. While the job is running, a text message identifying the job, a stop button, and a stream output file button are placed in the status bar of the View window. Once the job finishes successfully, the results file is opened automatically. When more than one results file is produced by a calculation—e.g., both a log file and a checkpoint file are created—then you will be prompted to select the file to open.
You can save the files generated from a Quick Launch operation to temporary files using the
menu item. This item replaces the usual option under these circumstances.GaussView has two facilities for managing the current job. Which one is active is controlled by the Job Setup Preferences. When available, the item selects the internal SC Job Manager facility. The other choices all use the legacy Current Jobs facility. Additional information:
The Job Setup Preferences dialog allows you to examine and customize how Gaussian and its utilities are launched from within GaussView.