GAUSSVIEW TUTORIAL PDF

Faulkree Save the O 2 molecule as a Gaussian input file. Getting Started with GV6. It should be 1. Go to the Surfaces and Contours Window. They are all recommended for new to intermediate GaussView users. This part of the tutorial uses diatomic molecules to try out computational methods, basis-set selection, and spin specification.

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These videos may be viewed in any order. Select click on the MO 7 cube. The following choices will set up a triplet-state geometry optimization using density functional theory and the g d basis set.

It should be 1. Set up a Gaussian calculation using the defaults. Describes convenience features for G16 job setup: All of our videos are on our YouTube channel.

Each one focuses on a specific Gaussian capability and the GaussView features that support it. Illustrates how to view and customize predicted spectra: N 2 Create a nitrogen molecule in the View window. Repeat the O 2 calculation for the singlet state. This part of the tutorial uses diatomic molecules to try out computational methods, basis-set selection, and spin specification.

The calculation results should show that the singlet bond length is 1. The Surfaces and Contours window will open, but will not gayssview any available surfaces. Covers examining basic results from Gaussian calculations: The first gaussvidw videos are best viewed in order.

Go to the Surfaces and Contours Window. The descriptions on that site contain detailed tables of contents for each video, including section timestamps. You will learn how to set up any type of Gaussian calculation you desire, including specifying additional input sections that may be required. This page contains descriptions and links for all of the tutorial videos we have produced. Save the O 2 molecule as a Gaussian input file.

Initially two or three windows will be displayed: The bond length is 1. The bond length will be 1. MO 7 will appear in the Surfaces Available list and will appear in the View window.

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GAUSSVIEW TUTORIAL PDF

Dutaur Go to the Surfaces and Contours Window. These videos may be viewed in any order. The calculation results should show that the singlet bond length is 1. The Surfaces and Contours window will open, but will not list any available surfaces. The bond length is 1.

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GaussView 6

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