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Solvation: COSMO, SCRF(MEAD), Solvent Molecules

To include solvation effects using ADFinput you have the following options:

To use COSMO or SCRF, select it from the Solvation method pull-down menu in the Solvation panel. The SCRF (MEAD) method requires a version of ADF that includes SCRF (MEAD). ADFinput will inform you if you do not have that yet. In that case, contact SCM to get a version with SCRF included.

To use explicit solvent molecules, use the 'Explicit Solvent Molecules' button to generate a solvation shell consisting of real molecules. The solvent molecules will be added to a newly created Solvent region.

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