GAUSSIAN 03

Gaussian 03 is the up-to-date version of the software licensed for the campus use. This software can be run firstly logging on to central servers of the Computer Centre (like Beluga, Orca) as it is described for Gaussian 98 and entring the following command

As an additional technical requirement, the users who will run Gaussian must be member of a special user group g03_g03. If you want to use Gaussian 03, please request your usercode to be included in g03_g03 user group by sending an e-mail swadmin@metu.edu.tr.

GAUSSIAN 98

Gaussian 98 is the latest in the Gaussian series of electronic structure programs. Designed to model a broad range of molecular systems under a variety of conditions, it performs its computations starting from the basic laws of quantum mechanics.

Gaussian 98 is used by chemists, physicists and engineers for research in established and emerging areas of chemical interest, studying molecules and reactions of definite or potential interest, including both stable species and compounds which are difficult or impossible to observe experimentally: short-lived intermediates, transition structures and the like.

Gaussian 98 software can be run on orca, rorqual, beluga and narwhal systems. If the user is using the csh shell;

• The command line;
  setenv g98root /academic/gauss/g98 should be added into the file named as ".login".
• After logging out and logging in once more, the software can be run using the command:
  g98

• The command line;
  export g98root=/academic/gauss/g98
  should be added into the file named as ".profile".
• After logging out and logging in once more, the software can be run using the command:
  g98

Frequently Asked Questions About Gaussian 98

Q: I am running out of disc space because of the files that are automatically created whenever I run the software and/or the output files that I myself have created, can you increase my quota limits?
A: We have created a directory named "/temp" on central servers systems (such as beluga, orca, narwhal, rorqual, tasman); so that our users can execute and work with oversize files without experiencing disc space problems. By creating another directory within the "/temp" folder, you can carry out tasks and perform your operations. To create another directory within "/temp" folder, use the following command: "mkdir directory_name". You should be mindful of the fact that other users may also need space within this folder; so, after you are done with your work, do not forget to delete all the files you have created in the folder.

Please contact swadminmetu.edu.tr for your questions about Gaussian.