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The Department of Chemistry only makes this software available to research groups who have contributed towards the cost of acquiring the media.

Showing results for 'gaussian' as the words for mac os x, app are considered too common Magic Number Machine Free A free, full-featured, graphically laid out,precision, scientific calculator. With the gaussian group highlighted, check the user accounts that are permitted to run gaussian, e.g., smith Click the lock in the lower-left corner to end making changes Add the webserver user (www in OS X 10.4, or www in OS X 10.5) to the gaussian group. GaussView for PC and Mac can be obtained from the RC software download page. GMMX, a new addon that allows you to perform molecular mechanics calculations in GaussView, is also available. If you wish to use Gaussian '09 for some reason, use module load gaussian/09D.01-fasrc01. Gaussian has many capabilities in modeling electronic structures, the Windows version of this software has the w extension (like 09w) and will also have the extension m for Mac-based PCs. A 32-bit version of the single CPU is also available as a lighter version to researchers with an IM extension such as 09IM.

Linux machines in Chemistry

Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. Access is controlled by membership of the gaussian16 Unix group. If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email support@ch.cam.ac.uk for the price, which is per-group and covers as many machines as you want provided they are physically located at the University.

Members of groups who have contributed to the cost of the Linux software may also install it on unmanaged Linux machines physically located within the University. Please see here for details.

Gaussian 16 in other parts of the University

The licence Chemistry has arranged for Gaussian 16 covers the whole University. Other departments can access the software either by purchasing media sets directly from Gaussian, Inc or by arranging with Chemistry to pay a share of the licence cost and then getting the software via Chemistry. Contact support@ch.cam.ac.uk for details.

Other software from Gaussian

The University has site licences for Gaussian 09 for Linux and Mac, Gaussian 03 for Linux, Gaussview 5 for Linux and Mac, and Gaussview 6 for Linux and Mac.

On managed Linux machines load the gaussian16module to access the software. The program itself is called g16. We have several different gaussian16 module versions available which support different CPU types. If you have trouble with Gaussian crashing with messages like 'illegal instruction' you probably need to try a module for a different CPU type. The gaussian16/16-A03/x86_64 module should work on all managed Linux machines but will not give the fastest performance on modern CPUs.

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We also have Gaussview 6 (a graphical frontend to Gaussian) available. Loading the gaussian module will also make gaussview available in your environment. Type gview to start it.

Gaussian16 group

Access to Gaussian 16 is restricted by a nested group which is stored in Admitto for most machines. Some of the clusters have the group locally. New users are supposed to be added automatically. If a new research group contributes to the cost of media, add their '-users' group to the gaussian16 group in AD, update the list of groups contributing to Gaussian 16.

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Getting to know Gaussian and Gauss View:

• What is Gaussian:

Starting from the fundamental laws of quantum mechanics, Gaussian 16 predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian 16’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally, whether due to their nature (e.g., toxicity, combustibility, radioactivity) or their inherent fleeting nature (e.g., short-lived intermediates and transition structures).

With Gaussian 16, you can thoroughly investigate the chemical problems that interest you. For example, not only can you minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.

You can learn more by visiting Gaussian's official site here or by visiting Gaussian's youtube page for more videos here.

• What is Gauss View:

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GaussView 6 is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot properties, animate vibrations, visualize computed spectra, etc.).

You can learn more about Gauss View by visiting Gaussian's official site here.

Step-by-step to set up and using Gaussian and Gauss View

Prerequisites:

For windows users:

• install putty

here's the link to download putty on your computer

PuTTY is a free and open-source terminal emulator, serial console and network file transfer application. It supports several network protocols including ssh which we're going to be using.

• install xming

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here's the link to download xming on your computer

Xming is an X11 display server for Microsoft Windows operating systems, you will need this to set up PuTTY

For mac users:

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• install xquartz

here's the link to download xquartz on your computer

Xquartz works the same as xming, on a mac, ssh is included in the terminal so no extra installation is required.

Configuration step:

For windows users:

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1. Open xming
   
2. Open putty
   
3. Set up ssh and configure x11 settings
   
4. Input your address(we recommend that you save these configurations by input a name in saved sessions and clicking save)
   
5. Click on open
   

For mac users:

1. open terminal
   

2. Log into cluster and enabling x11

next steps are the same for both windows and mac users

Using Gauss Viewer:

1. Load Gaussian module
   

   
   

2. Load Gauss Viewer module
   

   If you need more information on modules, please take a look in the link here.
   

3. use Gauss View
   

   The Gauss View gui should be displaying on your computer right now!
   

Additional Materials:

Gaussian Processes For Machine Learning Book