Installation Of Gaussview 6 For Mac

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The next step is to use GaussView to set up the QM region in both the partial model (mmp2partialr04.gjf) and the full size model (mmp2fullr04.gjf) (Figure S2). Users can use Layer Selection Tool from GaussView (choose Edit - Select Layer) to set up desired QM region. Please refer to GaussView manual for more information. CrystalDiffract 6 is an all-new, stand-alone program, designed to make the world of X-ray and neutron powder diffraction intuitive, interactive - and fun! CrystalDiffract 6 reads from crystal files - including CIF files - to simulate X-ray or neutron powder diffraction patterns.

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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:

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

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:

• 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:

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: