G03W is a computational chemistry package from Gaussian, Inc. At CTC it can only be run in command mode on a batch node.

General Notes for Running G03 at CTC
Before running G03W, users must execute the setup file by issuing the command:

 

call setup_gaussian

This sets the path and environment variables, and also creates a user-specific folder under the G03 scratch directory (T:\G03W\Scratch).

The default file extension for input files is .gjf. The command to invoke the program would be of the following form:

 

g03.exe full_pathname_for_input full_pathname_for_output

IMPORTANT: When invoking g03.exe, always specify the full path name for all input and output files; being in the "correct" directory (where the input file is) when calling g03 is not sufficient. The G03 default location for files is the G03 scratch directory, which is fine for scratch files but not usually for input and output files.

Gaussian 03W is unable to correctly process file and directory names containing embedded spaces. Therefore, do not select such names for files and directories with which G03W will interact. This includes, but is not limited to, the names of .GJF files containing G03W jobs to be run and all components of the G03W installation and scratch directories. (Reference: Gaussian web site)

Sample Batch Command File
Here is a sample batch command file that you can copy and customize for your own use. You may also view an in-depth explanation of the sample batch file.

For details about how to submit batch jobs, see the Velocity Scheduler Batch System documentation.

Online Documentation
Online help for the Gaussian software is available on CTC login nodes (use terminal server to connect) and also from any Windows machine if you have CTC's H: drive mapped. The name of the Gaussian help file is:

 

help_gaussian.hlp

 

Users can invoke the help in one of two ways:

 

Browse the "H:\CTC Tools" folder and double click on the help filename.
or
From a command prompt ( "H:\CTC Tools" must be in your path), enter the help filename as a command.

 

Gaussian, Inc. Home Page
www.gaussian.com