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