COSMO solvation model: Difference between revisions

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While models based on the [[multipole expansion]] of the charge distribution of a molecule are limited to small, quasi-spherical or ellipsoidal molecules, the COSMO method has the advantage that it can be applied to large and irregularly formed molecular structures.
 
The COSMO method is more accurate for solvents with a higher permittivity because a solvent with infinite permittivity behaves like an ideal conductor. With water (''ε'' ≈ 80) a very good accuracy is achieved. Nevertheless, with the choice of ''x'' = 0.5 even at low permittivities it is almost as accurate as a complete solution of the electrostatic equations, though at much lower numerical costs. Apart from the numerical effciciency, another big advantage of COSMO compared to other dielectric continuum methods is its huge reduction of the artifacts caused by the small part of the electron density reaching outside of the cavity, the so-called outlying charge errors. For more information in comparison,{{cite journal |author=Q-Chem |title=11.2 Chemical Solvent Models |url=http://www.q-chem.com/qchem-website/manual/qchem43_manual/sect-solvent.html |journal=Q-Chem 4.3 User’s Manual ||publisher=Q-Chem.inc}}.
 
==See also==