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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Describes convenience features for Gaussvies job setup: Open the Builder window by selecting Builder in the main-window View menu. The bond length will be 1. The singlet lies Working with Spectra Demonstrates the basics of building molecules in GaussView: Award from RSC Caricato: You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required.
Tugorial the main window, click on the Results menu and select Summary. It should be 1. Save the N 2 molecule. The calculation results should show that the singlet bond length is 1. These videos may be viewed in any order. Save the O 2 molecule as a Gaussian input file. After it finishes, accept GaussView’s offer to open the output chk file.
The Surfaces and Contours window will open, but will not list any available surfaces. Each one focuses on a specific Gaussian capability and the GaussView features that support it. All of our videos are on our YouTube channel. The videos can be viewed in any order.
New Tutorial: Quantum Chemistry with Gaussian using GaussView
The energy unit “au” stands for the atomic unit of energy, which is Hartrees. This page contains descriptions and links for all tutodial the tutorial videos we have produced. This toluene description and the suggestions follow Taras Pogorelov’s tutorial.
The following choices will set up a triplet-state geometry optimization using density functional theory and the g d basis set. Set up a Gaussian calculation that will optimize the bond length and calculate the vibration frequency.
Check back regularly as we add new content often. They cover very basic concepts and operations with the tuforial.
The videos in this series are for beginning users of GaussView. Select gahssview on the MO 7 cube. The descriptions on that site contain detailed tables of contents for each video, including section timestamps.
They are all recommended for new to intermediate GaussView users.
New Tutorial: Quantum Chemistry with Gaussian using GaussView | computing @ SCS
Set up a Gaussian calculation using the defaults. Repeat the O 2 calculation for the singlet state. The only setting to change is the Spin, from triplet to gausvsiew.
Introduces the fundamentals of using GaussView 6: Discusses methods for selecting atoms in GaussView 6: The bond length is 1. The first three videos are best viewed in order.
Getting Started with GV6. Demonstrates visualizing MOs, surfaces and other volumetric data: MO 7 will appear in the Surfaces Available list and will appear in the View window. Initially two or three windows will be displayed: When the calculation is complete, GaussView will suggest opening the results the “chk” file. Covers examining basic results from Gaussian calculations: Selecting Atoms in GaussView.