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