Tutorials

Tutorial 1: COSMO result files
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
Tutorial 2: COSMO-RS overview: analysis
Step 1: Copy COSMO result Files
Step 2: Start ADFcrs
Step 3: Add Compounds
Step 4: Set pure compound parameters
Step 5: Set the COSMO-RS parameters
Step 6: Analysis: The sigma profile
Step 7: Analysis: The sigma potential
Tutorial 3: COSMO-RS overview: properties
Step 1: Start ADFcrs
Step 2: Calculate a solvent vapor pressure
Step 3: Calculate the boiling point of a solvent
Step 4: Calculate partition coefficients (log P)
Step 5: Calculate activity coefficients
Step 6: Calculate solubility
Step 7: Calculate binary mixtures VLE/LLE

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