This is a quick tutorial that will help you to make your way through the first steps of computational chemistry using Gaussian 09W software (G09). The tutorial is. Lets start by opening GaussView and a new document (File; New; Create. MolGroup) In this part of the tutorial we will explore how to make and adjust bonds. This tutorial will walk you through your first Gaussian calculation. You will be using the graphical interface called GaussView. Follow the instructions below.
|Published (Last):||17 November 2004|
|PDF File Size:||4.70 Mb|
|ePub File Size:||20.98 Mb|
|Price:||Free* [*Free Regsitration Required]|
Japanese Translation of ExpChem3 Scuseria: The videos in this series are for beginning users of GaussView. The energy unit “au” stands for the atomic gaussciew of energy, which is Hartrees.
Selecting Atoms in GaussView. MO 7 will appear in the Surfaces Available list and will appear in the View window.
The videos can be viewed in any order. The following choices will set up a triplet-state geometry optimization using density functional theory and the tutoriao d basis set.
Save the N 2 molecule. Covers examining basic results from Gaussian calculations: It should be 1.
Gaussian & GaussView Tutorial Videos
This part of the tutorial uses diatomic molecules to try out computational methods, basis-set selection, and spin specification. All of our videos are on our Gasusview channel. They are all recommended for new to intermediate GaussView users.
Describes convenience features for G16 job setup: When the calculation is complete, GaussView will suggest opening the results the “chk” file.
The bond length is 1. Introduces the fundamentals of using GaussView 6: Open the Gaussian Calculations Setup window from the main window’s Calculate menu.
Gaussview and Gaussian Tutorial
The calculation results should show that the gqussview bond length is 1. Getting Started with GV6. Set up a Gaussian calculation using the defaults. Discusses setting up and running Gaussian jobs with GaussView: Clicking New in the main-window File menu will create a new View window.
Gaussian & GaussView Tutorial Videos |
The bond length will be 1. The Surfaces and Contours window will open, but will not list any available surfaces. Selecting Vibrations from the main-window Results menu will calculate and then display the vibration frequency, plus a calculated IR spectrum.
The only setting to change is the Spin, from triplet to singlet.
Discusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons. Select click on the MO 7 cube. After it finishes, accept GaussView’s offer to open the output chk file. These videos may be viewed in any order. N 2 Create a nitrogen molecule in the View window. This page contains descriptions and links for all of the tutorial videos we have produced.
New Tutorial: Quantum Chemistry with Gaussian using GaussView
Check back regularly as we add new content often. Initially two or three windows will be displayed: Demonstrates visualizing MOs, surfaces and other volumetric data: Discusses methods for selecting atoms in GaussView 6: This toluene gauasview and the suggestions follow Taras Pogorelov’s tutorial.
Illustrates how to view and customize predicted spectra: Open the Builder window by selecting Builder in the main-window View menu. Working with Spectra Demonstrates the basics of building molecules in GaussView: Repeat the O 2 calculation for the singlet state.
We always announce new videos on our LinkedIn blog and our Twitter feed. Save the O 2 molecule as a Gaussian input file. Each one focuses on a specific Gaussian capability and the GaussView features that support it.