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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Go to the Surfaces and Contours Window.
Working with Spectra Demonstrates the basics of building molecules in GaussView: This part of the tutorial uses diatomic molecules to try out computational methods, basis-set selection, and spin specification. Open the Builder window by selecting Builder in the main-window View menu. Award from RSC Caricato: The videos can tutoeial viewed in any order.
Save the N 2 molecule.
This toluene description and the suggestions follow Taras Pogorelov’s tutorial. The descriptions on that site contain detailed tables of contents for each video, including section timestamps.
Demonstrates the basics of building molecules in GaussView: Selecting Atoms in GaussView. Open the Gaussian Calculations Setup window from the main window’s Calculate menu. Japanese Translation of ExpChem3 Scuseria: Introduces the fundamentals of using GaussView 6: After it finishes, accept GaussView’s offer to open the output chk gauesview.
The bond length will be 1.
The first three videos are best viewed in order. The singlet lies Covers examining basic results from Gaussian calculations: When the calculation is complete, GaussView will suggest opening the results the “chk” file. We always announce new videos on our LinkedIn blog and our Twitter feed.
Gaussian & GaussView Tutorial Videos
The videos in this series are for intermediate to advanced users of Gaussian and GaussView. The bond length is 1. The calculation results should show that the singlet bond length is 1. This page contains descriptions and links for all of the tutorial videos we have produced.
Set up a Gaussian calculation using the defaults.
Selecting Vibrations from the main-window Results menu will calculate and then display the vibration tutoroal, plus a calculated IR spectrum. Discusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons. The videos in this series are for beginning users of GaussView. They are all recommended for new to intermediate GaussView users.
New Tutorial: Quantum Chemistry with Gaussian using GaussView | computing @ SCS
These videos may be viewed faussview any order. The Surfaces and Contours window will open, but will not list any available surfaces. Check back regularly as we add new content often.
Clicking New in the main-window File menu will create a new View window. N 2 Create a nitrogen molecule in the View window.
Repeat the O 2 calculation for the singlet state.
New Tutorial: Quantum Chemistry with Gaussian using GaussView
They cover very basic concepts and operations with the application. Set up a Gaussian calculation that will optimize the bond length and calculate the vibration frequency. Discusses methods for selecting atoms in GaussView 6: You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required.
The energy unit “au” stands for the atomic unit of energy, which is Hartrees. Select click on the MO 7 cube. It should be 1. Save the O 2 molecule as a Gaussian input file.