Access Gaussview and Gaussian

A great way to get started is to do some small calculations on a desktop

  • Which computers have the software?
    • If you are on-site, the computer room LB109 has computers with Gaussview and Gaussian installed
    • if you use a PC you can also ask digital solutions to install a version on your vuw desktop computer.
    • if you use a Mac you can also contact me to install a version on your vuw desktop computer.
  • Can I use my laptop?
    • The terms of the license agreement allow Gaussview and Gaussian to ONLY be installed on computers explicitly for research and "owned" by the university.
    • These programs cannot be installed on your personal laptop
    • However, once logged into Raapoi you can remotely execute Gaussview and Gaussian. This is less optimal as it is a bit slower (see below)
  • Remote launch of gaussview
    • You can remote launch gaussview by typing the following (press return at the end of each line): 
    • export USE_MESAGL=1
module load Gaussview/5.0
srun --pty --cpus-per-task=2 --mem=6GB --partition=quicktest --x11 gview
    OR 
    export USE_MESAGL=1
module load Gaussview/6.1
srun --pty --cpus-per-task=2 --mem=6GB --partition=quicktest --x11 gview
  • Is there another program I can use to visualise structures at home?
    • YES
    • Avogadro is a good option
    • Jmol is another option, a bit more demanding in terms of installation
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