statekillo.blogg.se - Gaussian software reference

#Gaussian software reference how to#

We use the following default settings for the installations on Tetralith/Sigma: Setting Gaussian run scripts from Triolith should also work on Tetralith after the module load line has been updated with a new module name.

" to search for all possible modules matching any of the "keys". Use "module spider" to find all possible modules. Gaussian/recommendation (D) Gaussian/16.B.01-avx2-nsc1-bdist Use the module avail gaussian command to find available Gaussian installations: $ module avail Gaussian

There is a command line utility ( sgausbatch) for easy generation and submission of Gaussian run scripts.

Jobs can be submitted directly from GaussView.

There are no separate modules for GaussView.

Specifying Linda parallel jobs are different.

We use other default settings in the installations.

These are the most important differences regarding Gaussian compared with Triolith: Important differences compared with Triolith Please contact NSC Support (support at nsc dot liu dot se) if you have any questions or problems.

If you suspect that you have found a bug in Gaussian, then please contact NSC, so we can investigate and submit a bug report to Gaussian, Inc. We can, for example, help with setting up scripts for running your jobs and help with trouble shooting if you experience issues with running your jobs.

#Gaussian software reference how to#

Homepage: NSC can help you with how to run your Gaussian jobs and to some extend help you with how to set up your Gaussian jobs. Gaussian is a versatile program for electronic structure modelling. Using Gaussian & GaussView on Tetralith and Sigma