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