4. COSMO approach

To take into account the effects of solvent on certain properties of a molecule (geometry, dipole, partial charges, etc.), it is possible with most calculation software to ab initio, run a calculation on a single molecule surrounded by a continuous medium A solute molecule is placed in a cavity surrounded by a continuous medium of constant dielectric constant. ε _s representing the solvent S. We then speak of calculating ab initio with solvation model. The COSMO model proposed by Klamt