Gaussian 03 Online Manual
Last update: 29 September 2006

Menus and Toolbars

Main Window: File Menu

The File menu allows you to create and access Gaussian 03W input files and to set program preferences.

New: Create new Gaussian 03W input (residing only in memory until it is explicitly saved to disk).

Open: Open an existing Gaussian 03W input file. The extension of a Gaussian 03W input file is .GJF. The Open menu item may also be used to load an existing batch control file. The batch facility is described later in this section. Finally, it may be used to open a PDB file for conversion (this process is discussed later).

Modify: Edit the current input, via the Existing File Job Edit window.

Preferences: Set Gaussian 03W preferences. Preferences are described in a separate section later in this document.

Exit: Exit from Gaussian 03W. You will be prompted whether to save any unsaved new or modified input files as well as any unsaved changes to the preferences.

Main Window: Process Menu

The Process menu allows you to manipulate executing jobs. All of its items have equivalent icons in the Job Processing window (described later in this section).

Begin Processing: Begin executing the currently loaded input.

Pause: Immediately suspend the currently executing job.

Pause ® Next Link: Suspend execution of the currently executing job after it completes the current link. (The Gaussian 03 program is divided into a series of modules known as links. Different links perform different parts of the calculation, and the various links execute sequentially, making up the total job.)

Resume: Restart execution of a paused job.

Kill Job: Immediately abort the currently executing job. If a batch is running, the next job in the batch (batches are formally defined later in this section) will begin executing (unless the End Batch Run on Error preference is set).

End Batch: Stop executing the current batch when the current job finishes.

Kill Batch: Immediately abort the currently executing job and terminate batch processing without running any more jobs.

Main Window: Utilities Menu

The Utilities menu gives you access to the batch and file conversion facilities and other utilities provided with Gaussian 03W. We’ll consider them in detail later in this manual.

Edit Batch List: Edit the currently loaded batch control file (extension .BCF), via the Edit Batch List window (described later). If no batch control file is loaded, then a new batch list is created and any currently loaded input is erased from memory.

NewZMat: Convert files using the NewZMat utility. After selecting this option, you designate the file to be converted from the Open File dialog box. The NewZMat File Conversion window then appears (described later in this document).

CubeGen: Generate a cube file for use in a visualization program. You will be prompted for all necessary information.

CubMan: Manipulate or transform one or more existing cube files. You will be prompted for all necessary information.

FreqChk: Retrieve frequency and thermochemistry data from a checkpoint file. After selecting this option, you designate the checkpoint file to be used with the Open File dialog box.

FormChk: Convert a binary checkpoint file to an formatted (ASCII) version. After selecting this option, you designate the checkpoint file to be used with the Open File dialog box.

UnFchk: Convert a formatted checkpoint file back to its G03W binary format. After selecting this option, you designate the checkpoint file to be used with the Open File dialog box.

ChkChk: Display information about the contents of a checkpoint file. After selecting this option, you designate the checkpoint file to be used with the Open File dialog box.

ChkMove: Convert a binary checkpoint file to a form suitable for moving it to another kind of computer system. After selecting this option, you designate the checkpoint file to be used with the Open File dialog box.

C8603: Convert a binary checkpoint file from a previous Gaussian version to the Gaussian 03 format.

External PDB Viewer: View the current molecular structure with an external PDB viewing program. The program to use is specified in the preferences (described later in this document).

Main Window: View Menu

The View menu controls the appearance of the window and enables you to invoke an external text editor. The default settings of the various display options may also be controlled via preferences. The editing options also have icon equivalents (described later in this section).

Toolbar: Toggles the display of the toolbar portion of the window. When the toolbar is visible, this item is checked.

Processing Output: Toggles the display of the Output Display area of the window. When the Output Display area is visible, this item is checked.

Status Bar: Toggles the display of the status bar portion of the window, which shows a brief description of the current menu item. When the status bar is visible, this item is checked.

Editor: Invoke the external editor (which editor is used is defined in the preferences).

Editor -> Output File: Invoke the external editor on the current output file. Note that an executing job must be paused before invoking an editor on its output file.

Main Window: Help Menu

The Help menu follows standard Windows conventions.

Contents: Display the table of contents for the on-line help.

About: Display an informational window about this version and copy of Gaussian 03W, including the program version and the serial number of this copy:

Start current job.

Immediately pause job.

Pause after the current link.

Resume executing paused job.

Terminate the current job.

Edit the current Batch Control File (or create new one).

End the current batch after the current job completes.

Immediate kill current job and batch.

Open external editor.

Edit G03W output file with external editor.

Job Edit Window: File Menu

The File menu allows you to load and save Gaussian 03 input files. Some of its options have equivalent icons (described later in this section).

Load: Load an existing input file (extension .GJF), replacing any current input. If the filename field is filled in, this file will be loaded. If it is blank, then you will be prompted for the file to load. The loaded file replaces any current input (after prompting for needed saves). If you select the Load option without changing the contents of the filename field, then the current input will revert to the last-saved form on disk (provided that you answer No to the save prompt).

Save Job: Save the current input to its original file (you will be prompted for a filename if it is newly created input).

Save Job As: Save the current input to a file that you specify.

External Editor: Invoke the external editor on the current input. The external editor is specified via the preferences.

Abandon Data: Exit from this window, discarding all input and changes.

Exit: Return to the Job Processing window. Current input is retained but is not automatically saved.

Exit & Run: Return to the Job Processing window and begin executing the current input (not automatically saved to disk).

Job Edit Window: Edit Menu

The Edit menu includes the standard Windows Edit menu options: Undo, Cut, Copy, Paste, and Delete. It also has this additional option:

Clear Form: Erase all information in all sections of the window. No warning is given about any unsaved changes. You can create a new input file from this form by selecting Clear Form, entering the desired input, and then saving it.

Job Edit Window: Check-Route Option

This item runs the Check Route utility on the current input (described later in this document). There is an equivalent icon for this option (described later).

Job Edit Window: Set-Start Option

This option enables you to set the starting job step for this input file (additional job steps are discussed later in this section). The default is the main (first) step. Select the starting step by double clicking on the desired step. Exit from the window by choosing Close from the window’s System menu (reached via the close bar in its upper left corner). There is an equivalent icon for this option (described later).

Return to main window and start job.

Return to main window.

Save all current input to disk.

Discard all input and return to main window.

Run the Check Route utility.

Specify the starting job step.

Load an input file (replacing current file).

Additional Jobs Steps Window: Step Menu

The Step menu is used to create, remove, and rearrange the order of job steps.

Add Step: Create a new job step after the current one. The contents of the % Section, Title Section, and Charge & Multipl. areas from the main job are automatically copied to the new step. They may be edited as desired as the additional areas are filled in.

Delete Step: Remove the current step from the job.

Reorder: Change the order of the job steps using the Re-Ordering Data window (described in a separate section later in this document).

Load From File: Replace the current step with the job stored in an external file (you will be prompted for the filename). If the file contains more than one job step itself and the current step is the last job step, then all steps from the file will be loaded in their current order. If the file contains multiple job steps and the current step is not the last step in the job, then only the first step from the file will be loaded, as the current step, and an error message will be displayed.

Exit: Return to the Job Edit window. There is an equivalent icon for this menu item (described later in this section).

Additional Jobs Steps Window: View Menu

The Additional Jobs Steps Window menu allows you to move among the additional jobs steps within the current job. Its items also have equivalent icons (described later in this section).

Next Step: Move to the next step (higher numbered) in the job.

Prev Step: Move to the previous step in this job.

Choose Step: Move to the job step number that you specify.

Additional Jobs Steps Window: Check-Route Item

This item runs the Check Route facility on the current input step (described in a separate section later in this document).

Go to next job step.

Go to previous job step.

Move to a specific job step.