Tutorial
From OctopusWiki
This tutorial should make your start with octopus a little easier. The tutorial will provide you with a couple of examples of different things that you can do with this program. It is by no means complete, and there are a lot of other things that octopus can do for you, but hopefully it gives you an idea of how to use the different options. You can find more information in the online Manual.
octopus is a real-space code that works with spatial grids. The spacing can be different in different directions. All quantities are given in atomic units unless stated otherwise.
Contents |
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The ground state
- Hydrogen atom - getting started
- Nitrogen atom - basic input variables
- Methane molecule - converging a ground-state calculation
- Benzene molecule - making 3D plots
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Optical-response calculations
- Time-dependent run
- Optical spectra from time-propagation - how to obtain the absorption spectrum through the explicit solution of the time-dependent Kohn-Sham equations
- Optical spectra from Casida's equation - how to solve Casida's equation to get an optical spectrum
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Model systems
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