Gaussian 09W Reference
The Edit Batch List Window
The Edit Batch List window is used to create and modify batch
control files, which have the extension .BCF. The Gaussian 09W batch
processing facility is a mechanism for sequentially executing multiple Gaussian
09 input files automatically.
Batch control files may be edited from this window or using any text editor.
If you prefer to use a text editor, follow the format described in the next section.
Existing batch control files can be loaded with the Open... option
from the File menu in the Job Processing window,
or from the Edit Batch List window’s File menu.
Batch Control File Format
A batch control file has the following format:
! Benzene batch file
The first line of the file specifies which job within the file to start with,
indicated by the integer n. Numbering begins at 1. Note also that n refers
to the nth job within the file, not the nth line. We recommend
that a single Start line be placed at the beginning of the file.
However, if more than one Start line appears, then the last
one will take precedence over all others. If no Start line appears
in the file, then execution begins with the first job.
Additional comments may be included within the file by placing an exclamation
point in their first column. Blank lines within the file are also ignored. If
you later modify a batch control file containing comments and/or blank lines
with the internal editing facility described in the next section, these lines
will be stripped from the file when it is saved. Here is a sample batch control
file containing six jobs, set to begin with the second job:
! RMP4/6-31G** energies
! This job is quite long.
Editing a Batch Control File
The Edit Batch List window allows you to edit a batch control
file from within Gaussian 09W:
You can change the name of any existing component by double clicking on it
and then editing it within the window that appears. The various menu items and
buttons are described individually below.
The File Menu
The File menu allows you to create and save batch control
Create a new batch list (clearing any current list or other input from memory).
Open an existing batch control file.
Save the current batch list to its original file (you will be prompted for the
filename if this is a new list).
Save the current batch list to a filename that you specify.
Return to the Job Processing window (after prompting for any
Adds a new entry to the bottom of the list. The default input and output filenames
are *Undefined*; change them to the appropriate filenames in
the two windows that appear.
Delete the current entry (both components).
Reorder the items in the batch list using the Re-Ordering Data window
(described later in this document).
Designate the highlighted entry as the first job to be executed. The starting
job is indicated by the -> (arrow) to the left of its entry.
When a batch job is killed, either by pressing the Kill Batch button
or by selecting the corresponding menu item, the batch starting file is set to
the job that was running when it was killed. When you press the End Batch button,
the starting batch is set to the next file in the batch. When batch processing
ends due to an error, the starting batch is set to the offending file.
Batch Processing Output File Locations
If an output file specification in a batch control file includes a directory
location, then that is where it will be placed. If not, but the input file specification
includes a directory, then the output file will be placed in the same directory
as the input file. If neither the input file specification nor the output file
specification includes a directory, but the Output Path preference
is set, then the output file will be placed in that location. If none of these
conditions are fulfilled, then the output file will be placed in the same directory
as the batch control file.
The Re-Ordering Data Window
The Re-Ordering Data window is used to change the order of:
- Entries within the current batch list, via the Reorder button
on the Edit Batch List window.
- Job steps within the current job, via the Reorder item from
the Step menu on the Additional Job Steps window.
Moving One Item
To move a single item from its current location in the top window to the bottom
of the other window, double click on it. Double clicking on any item in the bottom
window will return it to its original location in the top window.
Moving Multiple Items with the
Use the following steps to move multiple items:
- Select a range of items by holding down the Shift key while
clicking on the first and last desired item. Or, select any subset of the items
in the list by holding the CTRL key as you click on each one.
- Click on the Group button. When moving from the top window
to the bottom window, this moves all selected items, in their current order,
to the bottom of the other window; when moving from the bottom window to the
top window, items are restored to their original order.
Returns to the originating screen after reordering the items. All items must
be in the new order window for this item to be active.
Returns to the originating screen, retaining the original item ordering.
Last update: 23 April 2013