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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They cover very basic concepts and operations with the application. In the main window, click on the Results menu and select Summary.
Set up a Gaussian calculation that will optimize the bond length and calculate the vibration frequency. MO 7 will appear in the Surfaces Available list and will appear in the View window.
Working with Spectra Demonstrates the basics of building tuyorial in GaussView: Demonstrates visualizing MOs, surfaces and other volumetric data: We always announce new videos on our LinkedIn blog and our Twitter feed. Award from RSC Caricato: Describes convenience features for G16 job setup: The Surfaces and Contours window will open, but will not list any available surfaces.
Demonstrates the basics of building molecules in GaussView: The singlet lies It should be 1. Discusses the controls in the Gaussian Calculation Setup dialog, including all of its various panels and buttons.
Select click on the MO 7 cube. The videos in this series are for beginning users of GaussView.
Getting Started with GV6. Initially two or three windows will be displayed: Introduces the fundamentals of using GaussView 6: All of our videos are on our YouTube channel.
Japanese Translation of ExpChem3 Scuseria: This toluene description and the suggestions follow Taras Pogorelov’s tutorial. The only setting to change is the Spin, from triplet to singlet.
New Tutorial: Quantum Chemistry with Gaussian using GaussView
Save the O 2 molecule as a Gaussian input file. 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. The bond length will be 1. You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required. The videos can be viewed in any order.
New Tutorial: Quantum Chemistry with Gaussian using GaussView | computing @ SCS
After it finishes, accept GaussView’s offer to open the output chk file. N 2 Create a nitrogen molecule in the View window.
The descriptions on that site contain detailed tables of contents for each video, including section timestamps. The following choices will set up a triplet-state geometry optimization using density functional theory and the g d basis set.
When the calculation is complete, GaussView will suggest opening the results the “chk” file. Repeat the O 2 calculation for the singlet state. Covers examining basic results from Gaussian calculations: