Page tree
Skip to end of metadata
Go to start of metadata

     Gaussian is a popular quantum computational simulation tool among computational chemists. It is widely used for electronic structure simulations and calculations, such as single point energy, geometry optimization, frequency, following reaction paths and various properties (electron density, dipole moment, etc.). For a full list of ways Gaussian 16 can help your research, please see Gaussian features.

Gaussian Access

      To use Gaussian program installed in HPCC, users must be affiliated with MSU and granted by Gaussian company first. See details on how to request access here.

Running Gaussian by Command Lines

      Run a simple Gaussian job and GaussView with command lines.

Gaussian Job Script

      Here is a simple job script g16.sb for running Gaussian job g16.com.

Gaussian Job with Checkpointing Run

      For running a large system with Gaussian, it usually takes a long time and many resources to complete. It is a good idea to set up checkpointing so the calculation can keep going in case of any interruption due to walltime limit or possible system malfunction.

Gaussian on HPCC

      The pdf file of the workshop: Gaussian on HPCC is available here.




.

  • No labels