Solvent effects

We're going to dissociate NaCl, and see how many water molecules we need to generate Na⁺ and Cl^-.

1. Make a Na···Cl system and separate the two atoms
2. Choose the following setup:
   • Unrestricted: [Yes]
   • Spin polarization: 0.0
   • XC functional: PBE (GGA)
   • Relativity: Scalar
   • Basis set: TZP
   • Frozen core: Small
   • Numerical quality: Good
3. Save
4. Run

Analysis

1. Go to [SCM]:[Output] to see the output, and then go to [Properties]:[Multipole Derived Charges] to inspect the charges on the atoms
2. Add explicit water molecules until the separation leads to a cation and an anion.

Further reading

• S. Osuna, M. Swart, E.J. Baerends, F.M. Bickelhaupt and M. Solà
  "Homolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation"
  ChemPhysChem 2009, 10, 2955-2965 Abstract
  10.1002/cphc.200900480