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The first three videos are best viewed in order. When the calculation is complete, GaussView will suggest opening the results the “chk” file. 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. N 2 Create a nitrogen molecule in the View window. Save the O 2 molecule as gaussvoew Gaussian input file.
#GAUSSIAN 09W TUTORIAL HOW TO#
Working with Spectra Demonstrates the basics of building molecules in GaussView: Illustrates how to view and customize predicted spectra: These videos may be viewed in any order. Describes convenience features for G16 job setup: Save the N 2 molecule. Selecting Vibrations from the main-window Results menu will calculate and then display the vibration frequency, plus a calculated IR spectrum. Open the Gaussian Calculations Setup window from the main window’s Calculate menu. Open the Builder window by selecting Builder in the main-window View menu. Initially two or three windows will be displayed: They cover very basic concepts and operations with the application. Award from RSC Caricato: The videos can be viewed in any order. Clicking New in the main-window File menu will create a new View window. Repeat the O 2 calculation for the singlet state. We always announce new videos on our LinkedIn blog and our Twitter feed. New Tutorial: Quantum Chemistry with Gaussian using GaussView
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After it finishes, accept GaussView’s offer to open the output chk file. Each one focuses on a specific Gaussian capability and the GaussView features that support it. The descriptions on that site contain detailed tables of contents for each video, including section timestamps. Follow the instructions below.Ĭheck back regularly as we add new content often. You will be using the graphical interface called GaussView. This tutorial will walk you through your first Gaussian calculation. MolGroup) In this part of the tutorial we will explore how to make and adjust bonds.
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Lets start by opening GaussView and a new document (File New Create.
#GAUSSIAN 09W TUTORIAL SOFTWARE#
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).