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Starting up Gaussian on the Chemistry Cluster for a Windows User

If you are a member of the Chemistry Department, get an account on the computer cluster, ted, by emailing Margaret Doll. She will set up your account so that the variables necessary to run Gaussian have been defined for your account.

The instructions below were specifically made for the classes using the Windows classrooms in the CIT building. Locations of programs on the Windows computers may vary from their location on your computer.

ON Windows

  1. Go to Start -> All Programs -> GaussView -> Gaussview
    • Set up your Gaussian request
    • Save your file to gvref, the default directory, entering a file name for your request.
  2. General Information for the Network Connections:
  3. Host name: ted.hetchem.brown.edu
    Port: 22, the default
    User name or Login: your account on ted
    Password: your password on ted

    When you make the connection to ted, a Warning or Alert will pop up. Answer Yes that you trust the host.

  4. Go to Start -> Programs -> Network Clients -> WinSCP
    • The file protocol to use is SFTP.
    • Connect to ted.hetchem.brown.edu to transfer the .gjf file you saved above.
  5. Go to Start -> Programs -> Network Clients -> PUTTY
    • Login to ted.hetchem.brown.edu using ssh.

On ted

In the terminal window after you have logged in, type the following bold-faced commands substituting the name of your saved GaussView file in for saved in the example below.

passwd change your password if you have not
already done so
ls to list the files in your directory
qlogin -pe chemistry 1log into the chemistry queue
gaussian saved a script which sets up your saved file
and runs g03, the gaussian program
exit ends the qlogin session
exit ends your session on ted

Back on Windows

Use WinSCP to transfer saved.fchk and saved.log from ted to the gvref directory on your Windows system. "saved" should be replaced with the name you gave your file saved from GaussView.

Open the saved.fchk in GaussView.

If Gaussview seems to be stuck, use AT-CTL-delete to open up the task Manager. Click on Applications on the top bar. Click onGaussView and then on End Task at the bottom of the window. Restart GaussView after the older application has ended.


Margaret Doll 2-2010