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.
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Selecting Vibrations from the main-window Results menu will calculate and then display the vibration frequency, plus a calculated IR spectrum.
Gaussview and Gaussian Tutorial
Select click on the MO 7 cube. Working with Spectra Demonstrates the basics of building molecules in GaussView: Clicking New in the main-window File menu will create a new View window. They cover very basic concepts and operations with the application.
This toluene description and the suggestions follow Taras Pogorelov’s tutorial. Save the N 2 molecule. Describes convenience features for G16 job setup: Go to the Surfaces and Contours Window. Set up a Gaussian calculation using the defaults.
Discusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons. Award from RSC Caricato: Getting Started with GV6. When the calculation is complete, GaussView will suggest opening the results the “chk” file.
In the main window, click on the Results menu and select Vaussview. The Surfaces and Contours window will open, but will not list any available surfaces. Introduces the fundamentals of using GaussView 6: MO 7 will appear in the Surfaces Available list and will appear in the View window.
Gaussian & GaussView Tutorial Videos
The only setting to change is the Spin, from triplet to singlet. Save the O 2 molecule as a Gaussian input file. Set up a Gaussian calculation that will optimize the bond length and calculate the vibration frequency.
You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required. Covers examining basic results from Gaussian calculations: The videos in this series are for beginning users of GaussView.
Open the Builder window by selecting Builder in the main-window View menu.
Gaussian & GaussView Tutorial Videos |
The bond length is 1. The singlet lies It should be 1.
The first three videos are best viewed in order. This page contains descriptions and links for all of the tutorial videos we have produced.
Japanese Translation of ExpChem3 Scuseria: The energy unit “au” stands for the atomic unit of energy, which is Hartrees. N 2 Create a nitrogen molecule in the View window. Open the Gaussian Calculations Tutoriial window from the main window’s Calculate menu. The descriptions on that site contain detailed tables of contents for each video, including section timestamps.
This part of the tutorial uses diatomic molecules to try out computational methods, basis-set selection, and spin specification. Each one focuses on a specific Gaussian capability and the GaussView features that support it. The videos can be viewed in any order. Illustrates how to view and customize predicted spectra: Discusses setting up and running Gaussian jobs with GaussView: The bond length will gausvsiew 1.
Repeat the O 2 calculation for the singlet state.
We always announce new videos on our LinkedIn blog and our Twitter feed. Demonstrates visualizing MOs, surfaces and other volumetric data: These videos may be viewed in any order. Selecting Atoms in GaussView. Demonstrates the basics of building molecules in GaussView: