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Tutorial 1: COSMO result files

If you already have COSMO result files for all the compounds that you are interested in you can skip this tutorial, without problems of continuity.

The purpose of this tutorial is to teach you how to make data for a compound using the ADF program such that it can be read by COSMO-RS. COSMO-RS expects so called COSMO result files, which are results of quantum mechanical calculation using COSMO. In ADF such a COSMO result file is called a TAPE21 (.t21) file, or a COSKF (.coskf) file. In other programs such a file can be a .cosmo file. For example, at http://www.design.che.vt.edu/VT-Databases.html a database of .cosmo files can be found, which were made with a different program. Note that the optimal COSMO-RS parameters may depend on the program chosen.

Please read through the first ADF-GUI tutorial before starting with this tutorial, see ADF-GUI tutorial.
Even better: try using the ADF-GUI yourself, especially Tutorial 1

Step 1: Start ADFinput
Step 2: Create the molecule
Step 3: Optimize the gas phase geometry
Step 4: Set up the COSMO parameters
Step 5: Perform the COSMO calculation and obtain the COSMO result file
Step 6: Visualize the COSMO surface: ADFview
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