Can someone guide me on how to add a first solvation shell of water around a particular cation (Na+) , for a single point calculation purpose? is it physically meaningful to add water just around the cation? do i need to add a Cl- ion as well?

  • $\begingroup$ For single-point energy calculations, you can place how many ever number of water molecules around the Na+ ion and then do the calculation. $\endgroup$ Commented Jul 9, 2023 at 17:07


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