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.
- 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.
|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.
- The file protocol to use is SFTP.
- Connect to ted.hetchem.brown.edu to transfer the .gjf file you saved above.
- Login to ted.hetchem.brown.edu using ssh.
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 1||log 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