Gaussian 09 Gaussview Tutorial 2011: A Comprehensive Guide to Mastering Computational Chemistry

If you are interested in learning how to use Gaussian 09 Gaussview, a powerful software for molecular modeling and simulation, you have come to the right place. In this article, you will learn how to:

• Construct a molecule using Gaussview 6.0
• Run a simple calculation in Gaussian 09W
• View electrostatic potential and molecular orbitals with Gaussview 6.0
• Perform a fragment molecular orbital (FMO) calculation

By the end of this tutorial, you will be able to perform basic computational chemistry tasks with Gaussian 09 Gaussview and understand the results.

What is Gaussian 09 Gaussview?

Gaussian 09 Gaussview is a software package that combines two powerful tools for computational chemistry: Gaussian 09 and Gaussview.

Gaussian 09 is a program that performs electronic structure calculations using various methods, such as density functional theory (DFT), Hartree-Fock (HF), and post-HF methods. It can calculate various properties of molecules, such as energy, geometry, frequency, charge distribution, and reaction pathways.

Gaussview is a graphical user interface (GUI) that allows you to build molecules, set up calculations, and visualize the results of Gaussian 09. It makes it easier and faster to use Gaussian 09 without typing commands or editing input files.

Gaussian 09 Gaussview can be used for various applications in chemistry, physics, biology, and materials science, such as:

• Studying molecular structure and bonding
• Optimizing reaction conditions and catalysts
• Designing new molecules and materials
• Exploring potential energy surfaces and reaction mechanisms
• Computing spectroscopic properties and spectra
• Modeling solvation effects and intermolecular interactions

How to Download and Install Gaussian 09 Gaussview?

Gaussian 09 Gaussview is not a free software. You need to purchase a license from the official website: https://gaussian.com/. You can also request a trial version or an academic discount if you are eligible.

Once you have obtained a license, you can download the installation files from the website. You will need to choose the appropriate version for your operating system (Windows, Linux, or Mac OS) and follow the instructions to install it on your computer.

You can also watch this video tutorial on how to install Gaussian 09 Gaussview on Windows: https://www.youtube.com/watch?v=QHQTSSAtRDU.

How to Construct a Molecule Using Gaussview 6.0?

The first step to use Gaussian 09 Gaussview is to construct a molecule that you want to study. You can do this by using the built-in tools in Gaussview 6.0.

To start Gaussview 6.0, double-click on the icon on your desktop or go to Start > All Programs > Gaussian 09W > GaussView. You will see a window like this:

The main components of the window are:

• The menu bar at the top, where you can access various commands and options.
• The toolbar below the menu bar, where you can access some frequently used tools and functions.
• The model kit panel on the left, where you can select atoms and bonds to build your molecule.
• The main display area on the right, where you can see your molecule in 3D.
• The status bar at the bottom, where you can see some information about your molecule.

To construct a molecule using Gaussview 6.0, you need to follow these steps:

1. Select an atom from the model kit panel by clicking on it. You can choose from different elements by clicking on the tabs

2. Click on the main display area to place the atom. You can drag the atom to adjust its position.
3. Select a bond type from the model kit panel by clicking on it. You can choose from single, double, triple, or aromatic bonds.
4. Click on an atom and drag to another atom to form a bond. You can also click on an existing bond and drag to another atom to extend the chain.
5. Repeat steps 1-4 until you have completed your molecule. You can also use the tools in the toolbar to modify your molecule, such as rotate, translate, zoom, delete, measure, etc.

For example, to construct a benzene molecule, you can follow these steps:

1. Select a carbon atom from the model kit panel.
2. Click on the main display area to place the carbon atom.
3. Select a single bond from the model kit panel.
4. Click on the carbon atom and drag to another position to form another carbon atom with a single bond.
5. Repeat step 4 five times until you have a hexagon of carbon atoms with single bonds.
6. Select an aromatic bond from the model kit panel.
7. Click on one of the single bonds and drag to another single bond to form an aromatic ring.
8. Select a hydrogen atom from the model kit panel.
9. Select a single bond from the model kit panel.
10. Click on each carbon atom and drag to another position to form a hydrogen atom with a single bond.

You should see something like this:

You can also watch this video tutorial on how to construct a molecule using Gaussview 6.0: https://www.youtube.com/watch?v=35xFvh1yPec.

How to Run a Simple Calculation in Gaussian 09W?

After you have constructed your molecule using Gaussview 6.0, you can run a simple calculation in Gaussian 09W to obtain some basic properties of your molecule, such as energy, geometry, and frequency.

To run a simple calculation in Gaussian 09W, you need to follow these steps:

1. Select Calculate > Gaussian Calculation… from the menu bar or click on the Calculate button in the toolbar. You will see a window like this:
   

   This window allows you to set up various parameters for your calculation, such as:

   • The method: The type of electronic structure calculation you want to perform, such as HF, DFT, MP2, etc.
   • The basis set: The set of functions used to describe the atomic orbitals of your molecule, such as STO-3G, 6-31G(d), cc-pVDZ, etc.
   • The job type: The type of calculation you want to perform, such as optimization, frequency, single point energy, etc.
   • The charge: The total charge of your molecule in units of elementary charge (e).
   • The multiplicity: The spin multiplicity of your molecule (2S+1), where S is the total spin angular momentum quantum number.

   You can also specify some additional options by clicking on the tabs at the top of the window, such as:

   • The title: A brief description of your calculation.
   • The link 0 commands: Some special commands that control how Gaussian 09W runs your calculation, such as memory allocation, checkpoint file name, etc.
   • The route section: Some advanced options that control how Gaussian 09W performs your calculation, such as empirical dispersion correction, solvent model, population analysis, etc.

   You can also click on the Help button at the bottom of the window to get more information about each parameter and option.

2. Choose the appropriate parameters and options for your calculation according to your purpose and system. For example, if you want to perform a geometry optimization and frequency analysis for benzene using DFT with B3LYP functional and 6-31G(d) basis set, you can choose these settings:
   

   You can also enter a title for your calculation in the Title tab, such as “Benzene optimization and frequency with B3LYP/6-31G(d)”.

3. Click on Submit button at the bottom of the window. You will be asked to save your input file with a .com extension. For example, you can save it as benzene.com. Then you will see a pop-up window like this:
   

   This window shows you the status of your calculation. You can see some information about your calculation, such as:

   • The job name: The name of your input file without extension.
   • The status: The current state of your calculation, such as running or completed.
   • The elapsed time: The time elapsed since your calculation started.
   • The CPU time: The time spent by Gaussian 09W on performing your calculation.

   You can also click on some buttons at the bottom of the window to perform some actions, such as:

   • The View Output button: To view the output file with a .log extension that contains
   • The View Checkpoint button: To view the checkpoint file with a .chk extension that contains the binary data of your calculation, such as molecular structure, wavefunction, basis set, etc.
   • The View Archive button: To view the archive file with a .arc extension that contains the summary information of your calculation, such as energy, geometry, frequency, etc.
   • The Kill Job button: To stop your calculation before it finishes.
   • The Close button: To close the window and return to Gaussview 6.0.

   You can also monitor your calculation by looking at the output file with a text editor or a web browser. For example, you can open benzene.log with Notepad or Internet Explorer and see something like this:

   

   The output file contains a lot of information about your calculation. You can scroll down to see the different sections of the output file, such as:

   • The header section: It shows some general information about Gaussian 09W, such as version, date, citation, etc.
   • The input section: It shows the input file that you have submitted for your calculation.
   • The initial section: It shows some initial information about your calculation, such as charge, multiplicity, basis set, method, etc.
   • The integral section: It shows some information about the integrals that are computed for your calculation, such as number of basis functions, number of primitive and contracted Gaussian functions, number of shells, etc.
   • The SCF section: It shows some information about the self-consistent field (SCF) procedure that is performed for your calculation, such as convergence criteria, iteration steps, energy changes, etc.
   • The optimization section: It shows some information about the geometry optimization that is performed for your calculation, such as optimization criteria, step number, energy changes, gradient norm, etc.
   • The frequency section: It shows some information about the frequency analysis that is performed for your calculation, such as number of vibrational modes, harmonic frequencies, IR intensities, normal coordinates, etc.
   • The summary section: It shows some summary information about your calculation, such as final energy, dipole moment,

     Conclusion

     In this article, you have learned how to use Gaussian 09 Gaussview to perform simple computational chemistry calculations for molecular systems. You have learned how to:

     • Construct a molecule using Gaussview 6.0
     • Run a simple calculation in Gaussian 09W
     • View electrostatic potential and molecular orbitals with Gaussview 6.0
     • Perform a fragment molecular orbital (FMO) calculation

     By following this tutorial, you have gained some basic skills and knowledge to use Gaussian 09 Gaussview for your own research or education purposes. You can also explore more advanced features and options of Gaussian 09 Gaussview by reading the online help or the user manual.

     We hope you have enjoyed this article and found it useful. If you want to download Gaussian 09 Gaussview or learn more about it, please visit the official website: https://gaussian.com/. Thank you for reading!

     
     

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